diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index bf09639759..65942466fd 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -163,9 +163,11 @@ - [out\_interval](#out_interval) - [out\_element\_info](#out_element_info) - [restart\_save](#restart_save) - - [rpa](#rpa) + - [rpa (Under Development Feature)](#rpa-under-development-feature) - [nbands\_istate](#nbands_istate) - [out\_pchg](#out_pchg) + - [out\_wfc\_norm](#out_wfc_norm) + - [out\_wfc\_re\_im](#out_wfc_re_im) - [if\_separate\_k](#if_separate_k) - [out\_elf](#out_elf) - [Density of States](#density-of-states) @@ -261,7 +263,9 @@ - [block\_height](#block_height) - [Exact Exchange (Common)](#exact-exchange-common) - [exx\_hybrid\_alpha](#exx_hybrid_alpha) + - [exx\_hybrid\_beta](#exx_hybrid_beta) - [exx\_hse\_omega](#exx_hse_omega) + - [exx\_use\_ewald](#exx_use_ewald) - [exx\_separate\_loop](#exx_separate_loop) - [Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw) - [exx\_hybrid\_step](#exx_hybrid_step) @@ -284,6 +288,8 @@ - [exx\_opt\_orb\_ecut](#exx_opt_orb_ecut) - [exx\_opt\_orb\_tolerence](#exx_opt_orb_tolerence) - [exx\_real\_number](#exx_real_number) + - [exx\_spencer\_type](#exx_spencer_type) + - [exx\_fq\_type](#exx_fq_type) - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times) - [exx\_symmetry\_realspace](#exx_symmetry_realspace) - [out\_ri\_cv](#out_ri_cv) @@ -309,7 +315,6 @@ - [ref\_cell\_factor](#ref_cell_factor) - [md\_pcouple](#md_pcouple) - [md\_pfirst, md\_plast](#md_pfirst-md_plast) - - [md\_pfreq](#md_pfreq) - [md\_pchain](#md_pchain) - [lj\_rule](#lj_rule) - [lj\_eshift](#lj_eshift) @@ -476,7 +481,7 @@ - [abs\_broadening](#abs_broadening) - [ri\_hartree\_benchmark](#ri_hartree_benchmark) - [aims\_nbasis](#aims_nbasis) - - [Reduced Density Matrix Functional Theory](#reduced-density-matrix-functional-theory) + - [Reduced Density Matrix Functional Theory (Under Development Feature)](#reduced-density-matrix-functional-theory-under-development-feature) - [rdmft](#rdmft) - [rdmft\_power\_alpha](#rdmft_power_alpha) @@ -2705,23 +2710,38 @@ These variables are relevant to gate field (compensating charge) [Detailed intro These variables are relevant when using hybrid functionals. Currently ABACUS supports hybrid functionals when *[basis_type](#basis_type)==lcao/lcao_in_pw*. Support for hybrid functionals in the *pw [basis_type](#basis_type)* is under active development. -The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw*. For basis specific parameters, see the sections *[Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)* and *[Exact Exchange (PW)](#exact-exchange-pw)*. - -**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*. +**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb/...* or *[rpa](#rpa)==True*, and *[basis_type](#basis_type)==lcao/lcao_in_pw* + +#### Hybrid Functional Parameters {#hybrid_func_params} +|[dft_functional](#dft_functional)|[exx_hybrid_alpha](#exx_hybrid_alpha)|[exx_hybrid_beta](#exx_hybrid_beta)|[exx_hse_omega](#exx_hse_omega)| +|:-:|:-:|:-:|:-:| +|hf|1|0|0| +|lc_pbe|1|-1|0.33| +|lc_wpbe|1|-1|0.4| +|lrc_wpbe|1|-1|0.3| +|lrc_wpbeh|1|-0.8|0.2| +|pbe0|0.25|0|0| +|hse|0.0|0.25|0.11| +|scan0|0.25|0|0| +|cam_pbeh|0.2|0.8|0.7| ### exx_hybrid_alpha - **Type**: Real -- **Description**: fraction of Fock exchange in hybrid functionals, so that $E_{X}=\alpha E_{X}+(1-\alpha)E_{X,\text{LDA/GGA}}$ -- **Default**: - - 1: if *[dft_functional](#dft_functional)==hf* - - 0.25: else +- **Description**: fraction of Fock exchange in range-separated hybrid funtionals, so that $E_{X} = \alpha E_{X}^\text{HF-LR}+(\alpha+\beta) E_{X}^\text{HF-SR}+(1-\alpha)E_{X}^\text{KS-LR}+[1-(\alpha+\beta)]E_{X}^\text{KS-SR}$. +- **Default**: see [hybrid_func_params](#hybrid_func_params) + +### exx_hybrid_beta + +- **Type**: Real +- **Description**: fraction of Fock exchange in range-separated hybrid funtionals, so that $E_{X} = \alpha E_{X}^\text{HF-LR}+(\alpha+\beta) E_{X}^\text{HF-SR}+(1-\alpha)E_{X}^\text{KS-LR}+[1-(\alpha+\beta)]E_{X}^\text{KS-SR}$. +- **Default**: see [hybrid_func_params](#hybrid_func_params) ### exx_hse_omega - **Type**: Real - **Description**: range-separation parameter in HSE functional, such that $1/r=\text{erfc}(\omega r)/r+\text{erf}(\omega r)/r$ -- **Default**: 0.11 +- **Default**: see [hybrid_func_params](#hybrid_func_params) ### exx_separate_loop @@ -2731,9 +2751,11 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw - True: A two-step method is employed, i.e. in the inner iterations, density matrix is updated, while in the outer iterations, $H_{exx}$ is calculated based on density matrix that converges in the inner iteration. - **Default**: True -## Exact Exchange (LCAO/LCAO in PW) +### exx_use_ewald -These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*. +- **Type**: Boolean +- **Description**: if True, use Ewald method to construct V matrix +- **Default**: False ### exx_hybrid_step @@ -2873,6 +2895,24 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b - True: if gamma_only - False: else +### exx_spencer_type + +- **Type**: Integer +- **Description**: + - 0: see Phys. Rev. B 77, 193110 (2008). + - 1: see Phys. Rev. Mater. 5, 013807 (2021). + Set Spencer-Alavi scheme type. +- **Default**: 0 + +### exx_fq_type + +- **Type**: Integer +- **Description**: + - 0: see Phys. Rev. B, 75:205126, May 2007. (In test) + - 1: see Phys. Rev. B 48, 5058. August 1993. + Auxiliary-function fq used in correction to V(q) at q->0. +- **Default**: 1 + ### rpa_ccp_rmesh_times - **Type**: Real diff --git a/examples/hse/pw_Si2/INPUT b/examples/hse/pw_Si2/INPUT index 7e97df18ee..df60a9cc63 100644 --- a/examples/hse/pw_Si2/INPUT +++ b/examples/hse/pw_Si2/INPUT @@ -26,7 +26,7 @@ pseudo_rcut 10 # out_wfc_pw 1 # out_chg 1 -exx_hybrid_alpha 0.25 +exx_hybrid_beta 0.25 cal_stress 1 # cal_force 1 diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 08d145fc70..97d7c1ef24 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -148,6 +148,7 @@ OBJS_BASE=abfs-vector3_order.o\ math_ylmreal.o\ math_bspline.o\ math_chebyshev.o\ + math_erf_complex.o\ math_ylm_op.o\ math_kernel_op.o\ math_kernel_op_vec.o\ @@ -642,6 +643,7 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\ Mix_Matrix.o\ symmetry_rotation.o\ symmetry_irreducible_sector.o\ + auxiliary_func.o\ OBJS_PARALLEL=parallel_common.o\ parallel_global.o\ diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 0d5088c28e..632a9603bf 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -32,6 +32,7 @@ add_library( math_ylmreal.cpp math_bspline.cpp math_chebyshev.cpp + math_erf_complex.cpp mathzone_add1.cpp matrix.cpp matrix3.cpp diff --git a/source/module_base/math_erf_complex.cpp b/source/module_base/math_erf_complex.cpp new file mode 100644 index 0000000000..18709c4866 --- /dev/null +++ b/source/module_base/math_erf_complex.cpp @@ -0,0 +1,1971 @@ +#include "math_erf_complex.h" + +#include "constants.h" + +#include +#include +#define Inf std::numeric_limits::infinity() +#define NaN std::numeric_limits::quiet_NaN() + +namespace ModuleBase +{ + +ErrorFunc::ErrorFunc() +{ +} +ErrorFunc::~ErrorFunc() +{ +} + +std::complex ErrorFunc::scaled_w(std::complex z, double relerr) +{ + if (std::real(z) == 0.0) + return std::complex(erfcx(std::imag(z)), std::real(z)); + else if (std::imag(z) == 0.0) + return std::complex(std::exp(-std::real(z) * std::real(z)), scaled_w_im(std::real(z))); + + double a, a2, c; + if (relerr <= DBL_EPSILON) + { + relerr = DBL_EPSILON; + a = 0.518321480430085929872; // pi / sqrt(-log(eps*0.5)) + c = 0.329973702884629072537; // (2/pi) * a; + a2 = 0.268657157075235951582; // a^2 + } + else + { + if (relerr > 0.1) + relerr = 0.1; // not sensible to compute < 1 digit + a = ModuleBase::PI / std::sqrt(-std::log(relerr * 0.5)); + c = (2 / ModuleBase::PI) * a; + a2 = a * a; + } + const double x = std::fabs(std::real(z)); + const double y = std::imag(z), ya = std::fabs(y); + std::complex ret = 0.; // return value + double sum1 = 0, sum2 = 0, sum3 = 0, sum4 = 0, sum5 = 0; + if (ya > 7 || (x > 6 && (ya > 0.1 || (x > 8 && ya > 1e-10) || x > 28))) + { + + const double ispi = 1 / std::sqrt(ModuleBase::PI); // 1 / sqrt(pi) + double xs = y < 0 ? -std::real(z) : std::real(z); // compute for -z if y < 0 + if (x + ya > 4000) + { // nu <= 2 + if (x + ya > 1e7) + { // nu == 1, w(z) = i/sqrt(pi) / z + // scale to avoid overflow + if (x > ya) + { + double yax = ya / xs; + double denom = ispi / (xs + yax * ya); + ret = std::complex(denom * yax, denom); + } + else if (std::isinf(ya)) + return ((std::isnan(x) || y < 0) ? std::complex(NaN, NaN) : std::complex(0, 0)); + else + { + double xya = xs / ya; + double denom = ispi / (xya * xs + ya); + ret = std::complex(denom, denom * xya); + } + } + else + { // nu == 2, w(z) = i/sqrt(pi) * z / (z*z - 0.5) + double dr = xs * xs - ya * ya - 0.5, di = 2 * xs * ya; + double denom = ispi / (dr * dr + di * di); + ret = std::complex(denom * (xs * di - ya * dr), denom * (xs * dr + ya * di)); + } + } + else + { // compute nu(z) estimate and do general continued fraction + const double c0 = 3.9, c1 = 11.398, c2 = 0.08254, c3 = 0.1421, c4 = 0.2023; // fit + double nu = std::floor(c0 + c1 / (c2 * x + c3 * ya + c4)); + double wr = xs, wi = ya; + for (nu = 0.5 * (nu - 1); nu > 0.4; nu -= 0.5) + { + // w <- z - nu/w: + double denom = nu / (wr * wr + wi * wi); + wr = xs - wr * denom; + wi = ya + wi * denom; + } + { // w(z) = i/sqrt(pi) / w: + double denom = ispi / (wr * wr + wi * wi); + ret = std::complex(denom * wi, denom * wr); + } + } + if (y < 0) + { + // use w(z) = 2.0*exp(-z*z) - w(-z), + // but be careful of overflow in exp(-z*z) + // = exp(-(xs*xs-ya*ya) -2*i*xs*ya) + return 2.0 * std::exp(std::complex((ya - xs) * (xs + ya), 2 * xs * y)) - ret; + } + else + return ret; + } + else if (x < 10) + { + double prod2ax = 1, prodm2ax = 1; + double expx2; + + if (std::isnan(y)) + return std::complex(y, y); + + if (relerr == DBL_EPSILON) + { // use precomputed exp(-a2*(n*n)) table + if (x < 5e-4) + { // compute sum4 and sum5 together as sum5-sum4 + const double x2 = x * x; + expx2 = 1 - x2 * (1 - 0.5 * x2); // exp(-x*x) via Taylor + // compute exp(2*a*x) and exp(-2*a*x) via Taylor, to double precision + const double ax2 = 1.036642960860171859744 * x; // 2*a*x + const double exp2ax = 1 + ax2 * (1 + ax2 * (0.5 + 0.166666666666666666667 * ax2)); + const double expm2ax = 1 - ax2 * (1 - ax2 * (0.5 - 0.166666666666666666667 * ax2)); + for (int n = 1; 1; ++n) + { + const double coef = expa2n2[n - 1] * expx2 / (a2 * (n * n) + y * y); + prod2ax *= exp2ax; + prodm2ax *= expm2ax; + sum1 += coef; + sum2 += coef * prodm2ax; + sum3 += coef * prod2ax; + + // really = sum5 - sum4 + sum5 += coef * (2 * a) * n * std::sinh((2 * a) * n * x); + + // test convergence via sum3 + if (coef * prod2ax < relerr * sum3) + break; + } + } + else + { // x > 5e-4, compute sum4 and sum5 separately + expx2 = std::exp(-x * x); + const double exp2ax = std::exp((2 * a) * x), expm2ax = 1 / exp2ax; + for (int n = 1; 1; ++n) + { + const double coef = expa2n2[n - 1] * expx2 / (a2 * (n * n) + y * y); + prod2ax *= exp2ax; + prodm2ax *= expm2ax; + sum1 += coef; + sum2 += coef * prodm2ax; + sum4 += (coef * prodm2ax) * (a * n); + sum3 += coef * prod2ax; + sum5 += (coef * prod2ax) * (a * n); + // test convergence via sum5, since this sum has the slowest decay + if ((coef * prod2ax) * (a * n) < relerr * sum5) + break; + } + } + } + else + { // relerr != DBL_EPSILON, compute exp(-a2*(n*n)) on the fly + const double exp2ax = std::exp((2 * a) * x), expm2ax = 1 / exp2ax; + if (x < 5e-4) + { // compute sum4 and sum5 together as sum5-sum4 + const double x2 = x * x; + expx2 = 1 - x2 * (1 - 0.5 * x2); // exp(-x*x) via Taylor + for (int n = 1; 1; ++n) + { + const double coef = exp(-a2 * (n * n)) * expx2 / (a2 * (n * n) + y * y); + prod2ax *= exp2ax; + prodm2ax *= expm2ax; + sum1 += coef; + sum2 += coef * prodm2ax; + sum3 += coef * prod2ax; + + // really = sum5 - sum4 + sum5 += coef * (2 * a) * n * std::sinh((2 * a) * n * x); + + // test convergence via sum3 + if (coef * prod2ax < relerr * sum3) + break; + } + } + else + { // x > 5e-4, compute sum4 and sum5 separately + expx2 = std::exp(-x * x); + for (int n = 1; 1; ++n) + { + const double coef = std::exp(-a2 * (n * n)) * expx2 / (a2 * (n * n) + y * y); + prod2ax *= exp2ax; + prodm2ax *= expm2ax; + sum1 += coef; + sum2 += coef * prodm2ax; + sum4 += (coef * prodm2ax) * (a * n); + sum3 += coef * prod2ax; + sum5 += (coef * prod2ax) * (a * n); + // test convergence via sum5, since this sum has the slowest decay + if ((coef * prod2ax) * (a * n) < relerr * sum5) + break; + } + } + } + const double expx2erfcxy = // avoid spurious overflow for large negative y + y > -6 // for y < -6, erfcx(y) = 2*exp(y*y) to double precision + ? expx2 * erfcx(y) + : 2 * std::exp(y * y - x * x); + if (y > 5) + { // imaginary terms cancel + const double sinxy = std::sin(x * y); + ret = (expx2erfcxy - c * y * sum1) * cos(2 * x * y) + (c * x * expx2) * sinxy * sinc(x * y, sinxy); + } + else + { + double xs = std::real(z); + const double sinxy = std::sin(xs * y); + const double sin2xy = std::sin(2 * xs * y), cos2xy = std::cos(2 * xs * y); + const double coef1 = expx2erfcxy - c * y * sum1; + const double coef2 = c * xs * expx2; + ret = std::complex(coef1 * cos2xy + coef2 * sinxy * sinc(xs * y, sinxy), + coef2 * sinc(2 * xs * y, sin2xy) - coef1 * sin2xy); + } + } + else + { // x large: only sum3 & sum5 contribute (see above note) + if (std::isnan(x)) + return std::complex(x, x); + if (std::isnan(y)) + return std::complex(y, y); + + ret = std::exp(-x * x); // |y| < 1e-10, so we only need exp(-x*x) term + // (round instead of ceil as in original paper; note that x/a > 1 here) + double n0 = std::floor(x / a + 0.5); // sum in both directions, starting at n0 + double dx = a * n0 - x; + sum3 = std::exp(-dx * dx) / (a2 * (n0 * n0) + y * y); + sum5 = a * n0 * sum3; + double exp1 = std::exp(4 * a * dx), exp1dn = 1; + int dn; + for (dn = 1; n0 - dn > 0; ++dn) + { // loop over n0-dn and n0+dn terms + double np = n0 + dn, nm = n0 - dn; + double tp = exp(-(a * dn + dx) * (a * dn + dx)); + double tm = tp * (exp1dn *= exp1); // trick to get tm from tp + tp /= (a2 * (np * np) + y * y); + tm /= (a2 * (nm * nm) + y * y); + sum3 += tp + tm; + sum5 += a * (np * tp + nm * tm); + if (a * (np * tp + nm * tm) < relerr * sum5) + return ret + + std::complex((0.5 * c) * y * (sum2 + sum3), + (0.5 * c) * copysign(sum5 - sum4, std::real(z))); + ; + } + while (1) + { // loop over n0+dn terms only (since n0-dn <= 0) + double np = n0 + dn++; + double tp = std::exp(-(a * dn + dx) * (a * dn + dx)) / (a2 * (np * np) + y * y); + sum3 += tp; + sum5 += a * np * tp; + if (a * np * tp < relerr * sum5) + return ret + + std::complex((0.5 * c) * y * (sum2 + sum3), + (0.5 * c) * copysign(sum5 - sum4, std::real(z))); + ; + } + } + return ret + std::complex((0.5 * c) * y * (sum2 + sum3), (0.5 * c) * copysign(sum5 - sum4, std::real(z))); + ; +} + +double ErrorFunc::scaled_w_im(double x) +{ + if (x >= 0) + { + if (x > 45) + { // continued-fraction expansion is faster + const double ispi = 0.56418958354775628694807945156; // 1 / sqrt(pi) + if (x > 5e7) // 1-term expansion, important to avoid overflow + return ispi / x; + /* 5-term expansion (rely on compiler for CSE), simplified from: + ispi / (x-0.5/(x-1/(x-1.5/(x-2/x)))) */ + return ispi * ((x * x) * (x * x - 4.5) + 2) / (x * ((x * x) * (x * x - 5) + 3.75)); + } + return w_im_y100(100 / (1 + x), x); + } + else + { // = -FADDEEVA(w_im)(-x) + if (x < -45) + { // continued-fraction expansion is faster + const double ispi = 0.56418958354775628694807945156; // 1 / sqrt(pi) + if (x < -5e7) // 1-term expansion, important to avoid overflow + return ispi / x; + /* 5-term expansion (rely on compiler for CSE), simplified from: + ispi / (x-0.5/(x-1/(x-1.5/(x-2/x)))) */ + return ispi * ((x * x) * (x * x - 4.5) + 2) / (x * ((x * x) * (x * x - 5) + 3.75)); + } + return -w_im_y100(100 / (1 - x), -x); + } +} + +std::complex ErrorFunc::erf(std::complex z, double relerr) +{ + double x = std::real(z), y = std::imag(z); + + if (y == 0) + return std::complex(std::erf(x), + y); // preserve sign of 0 + if (x == 0) // handle separately for speed & handling of y = Inf or NaN + return std::complex(x, // preserve sign of 0 + y * y > 720 ? (y > 0 ? Inf : -Inf) : std::exp(y * y) * scaled_w_im(y)); + + double mRe_z2 = (y - x) * (x + y); // Re(-z^2), being careful of overflow + double mIm_z2 = -2 * x * y; // Im(-z^2) + if (mRe_z2 < -750) // underflow + return (x >= 0 ? 1.0 : -1.0); + + // Use Taylor series for small |z|, to avoid cancellation inaccuracy + // erf(z) = 2/sqrt(pi) * z * (1 - z^2/3 + z^4/10 - z^6/42 + z^8/216 + ...) + auto taylor = [&]() -> std::complex { + std::complex mz2 = std::complex(mRe_z2, mIm_z2); // -z^2 + return z + * (1.1283791670955125739 + + mz2 + * (0.37612638903183752464 + + mz2 + * (0.11283791670955125739 + + mz2 * (0.026866170645131251760 + mz2 * 0.0052239776254421878422)))); + }; + + /* for small |x| and small |xy|, + use Taylor series to avoid cancellation inaccuracy: + erf(x+iy) = erf(iy) + + 2*exp(y^2)/sqrt(pi) * + [ x * (1 - x^2 * (1+2y^2)/3 + x^4 * (3+12y^2+4y^4)/30 + ... + - i * x^2 * y * (1 - x^2 * (3+2y^2)/6 + ...) ] + where: + erf(iy) = exp(y^2) * Im[w(y)] + */ + auto taylor_erfi = [&]() -> std::complex { + double x2 = x * x, y2 = y * y; + double expy2 = std::exp(y2); + return std::complex( + expy2 * x + * (1.1283791670955125739 - x2 * (0.37612638903183752464 + 0.75225277806367504925 * y2) + + x2 * x2 * (0.11283791670955125739 + y2 * (0.45135166683820502956 + 0.15045055561273500986 * y2))), + expy2 + * (scaled_w_im(y) + - x2 * y * (1.1283791670955125739 - x2 * (0.56418958354775628695 + 0.37612638903183752464 * y2)))); + }; + + /* Handle positive and negative x via different formulas, + using the mirror symmetries of w, to avoid overflow/underflow + problems from multiplying exponentially large and small quantities. */ + if (x >= 0) + { + if (x < 8e-2) + { + if (std::fabs(y) < 1e-2) + return taylor(); + else if (std::fabs(mIm_z2) < 5e-3 && x < 5e-3) + return taylor_erfi(); + } + /* don't use complex exp function, since that will produce spurious NaN + values when multiplying w in an overflow situation. */ + return 1.0 + - std::exp(mRe_z2) + * (std::complex(std::cos(mIm_z2), std::sin(mIm_z2)) + * scaled_w(std::complex(-y, x), relerr)); + } + else + { // x < 0 + if (x > -8e-2) + { // duplicate from above to avoid fabs(x) call + if (std::fabs(y) < 1e-2) + return taylor(); + else if (std::fabs(mIm_z2) < 5e-3 && x > -5e-3) + return taylor_erfi(); + } + else if (std::isnan(x)) + return std::complex(NaN, y == 0 ? 0 : NaN); + /* don't use complex exp function, since that will produce spurious NaN + values when multiplying w in an overflow situation. */ + return std::exp(mRe_z2) + * (std::complex(std::cos(mIm_z2), std::sin(mIm_z2)) + * scaled_w(std::complex(y, -x), relerr)) + - 1.0; + } +} + +// erfi(x) = -i erf(ix) +double ErrorFunc::erfi(double x) +{ + return x * x > 720 ? (x > 0 ? Inf : -Inf) : std::exp(x * x) * scaled_w_im(x); +} + +// erfi(z) = -i erf(iz) +std::complex ErrorFunc::erfi(std::complex z, double relerr) +{ + std::complex e = erf(std::complex(-std::imag(z), std::real(z)), relerr); + return std::complex(std::imag(e), -std::real(e)); +} + +double ErrorFunc::erfcx(double x) // exp(z^2) erfc(z) +{ + return std::exp(x * x) * std::erfc(x); +} + +std::complex ErrorFunc::erfcx(std::complex z, double relerr) // exp(z^2) erfc(z) +{ + return scaled_w(std::complex(-std::imag(z), std::real(z)), relerr); +} + +// erfc(z) = 1 - erf(z) +std::complex ErrorFunc::erfc(std::complex z, double relerr) +{ + double x = std::real(z), y = std::imag(z); + + if (x == 0.) + return std::complex(1, + /* handle y -> Inf limit manually, since + exp(y^2) -> Inf but Im[w(y)] -> 0, so + IEEE will give us a NaN when it should be Inf */ + y * y > 720 ? (y > 0 ? -Inf : Inf) : -std::exp(y * y) * scaled_w_im(y)); + if (y == 0.) + { + if (x * x > 750) // underflow + return std::complex(x >= 0 ? 0.0 : 2.0, + -y); // preserve sign of 0 + return std::complex(x >= 0 ? std::exp(-x * x) * erfcx(x) : 2. - std::exp(-x * x) * erfcx(-x), + -y); // preserve sign of zero + } + + double mRe_z2 = (y - x) * (x + y); // Re(-z^2), being careful of overflow + double mIm_z2 = -2 * x * y; // Im(-z^2) + if (mRe_z2 < -750) // underflow + return (x >= 0 ? 0.0 : 2.0); + + if (x >= 0) + return std::exp(std::complex(mRe_z2, mIm_z2)) * scaled_w(std::complex(-y, x), relerr); + else + return 2.0 - std::exp(std::complex(mRe_z2, mIm_z2)) * scaled_w(std::complex(y, -x), relerr); +} + +double ErrorFunc::w_im_y100(double y100, double x) +{ + switch ((int)y100) + { + case 0: { + double t = 2 * y100 - 1; + return 0.28351593328822191546e-2 + + (0.28494783221378400759e-2 + + (0.14427470563276734183e-4 + + (0.10939723080231588129e-6 + + (0.92474307943275042045e-9 + + (0.89128907666450075245e-11 + 0.92974121935111111110e-13 * t) * t) + * t) + * t) + * t) + * t; + } + case 1: { + double t = 2 * y100 - 3; + return 0.85927161243940350562e-2 + + (0.29085312941641339862e-2 + + (0.15106783707725582090e-4 + + (0.11716709978531327367e-6 + + (0.10197387816021040024e-8 + + (0.10122678863073360769e-10 + 0.10917479678400000000e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 2: { + double t = 2 * y100 - 5; + return 0.14471159831187703054e-1 + + (0.29703978970263836210e-2 + + (0.15835096760173030976e-4 + + (0.12574803383199211596e-6 + + (0.11278672159518415848e-8 + + (0.11547462300333495797e-10 + 0.12894535335111111111e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 3: { + double t = 2 * y100 - 7; + return 0.20476320420324610618e-1 + + (0.30352843012898665856e-2 + + (0.16617609387003727409e-4 + + (0.13525429711163116103e-6 + + (0.12515095552507169013e-8 + + (0.13235687543603382345e-10 + 0.15326595042666666667e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 4: { + double t = 2 * y100 - 9; + return 0.26614461952489004566e-1 + + (0.31034189276234947088e-2 + + (0.17460268109986214274e-4 + + (0.14582130824485709573e-6 + + (0.13935959083809746345e-8 + + (0.15249438072998932900e-10 + 0.18344741882133333333e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 5: { + double t = 2 * y100 - 11; + return 0.32892330248093586215e-1 + + (0.31750557067975068584e-2 + + (0.18369907582308672632e-4 + + (0.15761063702089457882e-6 + + (0.15577638230480894382e-8 + + (0.17663868462699097951e-10 + + (0.22126732680711111111e-12 + 0.30273474177737853668e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 6: { + double t = 2 * y100 - 13; + return 0.39317207681134336024e-1 + + (0.32504779701937539333e-2 + + (0.19354426046513400534e-4 + + (0.17081646971321290539e-6 + + (0.17485733959327106250e-8 + + (0.20593687304921961410e-10 + + (0.26917401949155555556e-12 + 0.38562123837725712270e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 7: { + double t = 2 * y100 - 15; + return 0.45896976511367738235e-1 + + (0.33300031273110976165e-2 + + (0.20423005398039037313e-4 + + (0.18567412470376467303e-6 + + (0.19718038363586588213e-8 + + (0.24175006536781219807e-10 + + (0.33059982791466666666e-12 + 0.49756574284439426165e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 8: { + double t = 2 * y100 - 17; + return 0.52640192524848962855e-1 + + (0.34139883358846720806e-2 + + (0.21586390240603337337e-4 + + (0.20247136501568904646e-6 + + (0.22348696948197102935e-8 + + (0.28597516301950162548e-10 + + (0.41045502119111111110e-12 + 0.65151614515238361946e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 9: { + double t = 2 * y100 - 19; + return 0.59556171228656770456e-1 + + (0.35028374386648914444e-2 + + (0.22857246150998562824e-4 + + (0.22156372146525190679e-6 + + (0.25474171590893813583e-8 + + (0.34122390890697400584e-10 + + (0.51593189879111111110e-12 + 0.86775076853908006938e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 10: { + double t = 2 * y100 - 21; + return 0.66655089485108212551e-1 + + (0.35970095381271285568e-2 + + (0.24250626164318672928e-4 + + (0.24339561521785040536e-6 + + (0.29221990406518411415e-8 + + (0.41117013527967776467e-10 + + (0.65786450716444444445e-12 + 0.11791885745450623331e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 11: { + double t = 2 * y100 - 23; + return 0.73948106345519174661e-1 + + (0.36970297216569341748e-2 + + (0.25784588137312868792e-4 + + (0.26853012002366752770e-6 + + (0.33763958861206729592e-8 + + (0.50111549981376976397e-10 + + (0.85313857496888888890e-12 + 0.16417079927706899860e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 12: { + double t = 2 * y100 - 25; + return 0.81447508065002963203e-1 + + (0.38035026606492705117e-2 + + (0.27481027572231851896e-4 + + (0.29769200731832331364e-6 + + (0.39336816287457655076e-8 + + (0.61895471132038157624e-10 + + (0.11292303213511111111e-11 + 0.23558532213703884304e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 13: { + double t = 2 * y100 - 27; + return 0.89166884027582716628e-1 + + (0.39171301322438946014e-2 + + (0.29366827260422311668e-4 + + (0.33183204390350724895e-6 + + (0.46276006281647330524e-8 + + (0.77692631378169813324e-10 + + (0.15335153258844444444e-11 + 0.35183103415916026911e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 14: { + double t = 2 * y100 - 29; + return 0.97121342888032322019e-1 + + (0.40387340353207909514e-2 + + (0.31475490395950776930e-4 + + (0.37222714227125135042e-6 + + (0.55074373178613809996e-8 + + (0.99509175283990337944e-10 + + (0.21552645758222222222e-11 + 0.55728651431872687605e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 15: { + double t = 2 * y100 - 31; + return 0.10532778218603311137e0 + + (0.41692873614065380607e-2 + + (0.33849549774889456984e-4 + + (0.42064596193692630143e-6 + + (0.66494579697622432987e-8 + + (0.13094103581931802337e-9 + + (0.31896187409777777778e-11 + 0.97271974184476560742e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 16: { + double t = 2 * y100 - 33; + return 0.11380523107427108222e0 + + (0.43099572287871821013e-2 + + (0.36544324341565929930e-4 + + (0.47965044028581857764e-6 + + (0.81819034238463698796e-8 + + (0.17934133239549647357e-9 + + (0.50956666166186293627e-11 + + (0.18850487318190638010e-12 + 0.79697813173519853340e-14 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 17: { + double t = 2 * y100 - 35; + return 0.12257529703447467345e0 + + (0.44621675710026986366e-2 + + (0.39634304721292440285e-4 + + (0.55321553769873381819e-6 + + (0.10343619428848520870e-7 + + (0.26033830170470368088e-9 + + (0.87743837749108025357e-11 + + (0.34427092430230063401e-12 + 0.10205506615709843189e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 18: { + double t = 2 * y100 - 37; + return 0.13166276955656699478e0 + + (0.46276970481783001803e-2 + + (0.43225026380496399310e-4 + + (0.64799164020016902656e-6 + + (0.13580082794704641782e-7 + + (0.39839800853954313927e-9 + + (0.14431142411840000000e-10 + 0.42193457308830027541e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 19: { + double t = 2 * y100 - 39; + return 0.14109647869803356475e0 + + (0.48088424418545347758e-2 + + (0.47474504753352150205e-4 + + (0.77509866468724360352e-6 + + (0.18536851570794291724e-7 + + (0.60146623257887570439e-9 + + (0.18533978397305276318e-10 + + (0.41033845938901048380e-13 - 0.46160680279304825485e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 20: { + double t = 2 * y100 - 41; + return 0.15091057940548936603e0 + + (0.50086864672004685703e-2 + + (0.52622482832192230762e-4 + + (0.95034664722040355212e-6 + + (0.25614261331144718769e-7 + + (0.80183196716888606252e-9 + + (0.12282524750534352272e-10 + + (-0.10531774117332273617e-11 - 0.86157181395039646412e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 21: { + double t = 2 * y100 - 43; + return 0.16114648116017010770e0 + + (0.52314661581655369795e-2 + + (0.59005534545908331315e-4 + + (0.11885518333915387760e-5 + + (0.33975801443239949256e-7 + + (0.82111547144080388610e-9 + + (-0.12357674017312854138e-10 + + (-0.24355112256914479176e-11 - 0.75155506863572930844e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 22: { + double t = 2 * y100 - 45; + return 0.17185551279680451144e0 + + (0.54829002967599420860e-2 + + (0.67013226658738082118e-4 + + (0.14897400671425088807e-5 + + (0.40690283917126153701e-7 + + (0.44060872913473778318e-9 + + (-0.52641873433280000000e-10 - 0.30940587864543343124e-11 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 23: { + double t = 2 * y100 - 47; + return 0.18310194559815257381e0 + + (0.57701559375966953174e-2 + + (0.76948789401735193483e-4 + + (0.18227569842290822512e-5 + + (0.41092208344387212276e-7 + + (-0.44009499965694442143e-9 + + (-0.92195414685628803451e-10 + + (-0.22657389705721753299e-11 + 0.10004784908106839254e-12 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 24: { + double t = 2 * y100 - 49; + return 0.19496527191546630345e0 + + (0.61010853144364724856e-2 + + (0.88812881056342004864e-4 + + (0.21180686746360261031e-5 + + (0.30652145555130049203e-7 + + (-0.16841328574105890409e-8 + + (-0.11008129460612823934e-9 + + (-0.12180794204544515779e-12 + 0.15703325634590334097e-12 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 25: { + double t = 2 * y100 - 51; + return 0.20754006813966575720e0 + + (0.64825787724922073908e-2 + + (0.10209599627522311893e-3 + + (0.22785233392557600468e-5 + + (0.73495224449907568402e-8 + + (-0.29442705974150112783e-8 + + (-0.94082603434315016546e-10 + + (0.23609990400179321267e-11 + 0.14141908654269023788e-12 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 26: { + double t = 2 * y100 - 53; + return 0.22093185554845172146e0 + + (0.69182878150187964499e-2 + + (0.11568723331156335712e-3 + + (0.22060577946323627739e-5 + + (-0.26929730679360840096e-7 + + (-0.38176506152362058013e-8 + + (-0.47399503861054459243e-10 + + (0.40953700187172127264e-11 + 0.69157730376118511127e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 27: { + double t = 2 * y100 - 55; + return 0.23524827304057813918e0 + + (0.74063350762008734520e-2 + + (0.12796333874615790348e-3 + + (0.18327267316171054273e-5 + + (-0.66742910737957100098e-7 + + (-0.40204740975496797870e-8 + + (0.14515984139495745330e-10 + + (0.44921608954536047975e-11 - 0.18583341338983776219e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 28: { + double t = 2 * y100 - 57; + return 0.25058626331812744775e0 + + (0.79377285151602061328e-2 + + (0.13704268650417478346e-3 + + (0.11427511739544695861e-5 + + (-0.10485442447768377485e-6 + + (-0.34850364756499369763e-8 + + (0.72656453829502179208e-10 + + (0.36195460197779299406e-11 - 0.84882136022200714710e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 29: { + double t = 2 * y100 - 59; + return 0.26701724900280689785e0 + + (0.84959936119625864274e-2 + + (0.14112359443938883232e-3 + + (0.17800427288596909634e-6 + + (-0.13443492107643109071e-6 + + (-0.23512456315677680293e-8 + + (0.11245846264695936769e-9 + + (0.19850501334649565404e-11 - 0.11284666134635050832e-12 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 30: { + double t = 2 * y100 - 61; + return 0.28457293586253654144e0 + + (0.90581563892650431899e-2 + + (0.13880520331140646738e-3 + + (-0.97262302362522896157e-6 + + (-0.15077100040254187366e-6 + + (-0.88574317464577116689e-9 + + (0.12760311125637474581e-9 + + (0.20155151018282695055e-12 - 0.10514169375181734921e-12 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 31: { + double t = 2 * y100 - 63; + return 0.30323425595617385705e0 + + (0.95968346790597422934e-2 + + (0.12931067776725883939e-3 + + (-0.21938741702795543986e-5 + + (-0.15202888584907373963e-6 + + (0.61788350541116331411e-9 + + (0.11957835742791248256e-9 + + (-0.12598179834007710908e-11 - 0.75151817129574614194e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 32: { + double t = 2 * y100 - 65; + return 0.32292521181517384379e0 + + (0.10082957727001199408e-1 + + (0.11257589426154962226e-3 + + (-0.33670890319327881129e-5 + + (-0.13910529040004008158e-6 + + (0.19170714373047512945e-8 + + (0.94840222377720494290e-10 + + (-0.21650018351795353201e-11 - 0.37875211678024922689e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 33: { + double t = 2 * y100 - 67; + return 0.34351233557911753862e0 + + (0.10488575435572745309e-1 + + (0.89209444197248726614e-4 + + (-0.43893459576483345364e-5 + + (-0.11488595830450424419e-6 + + (0.28599494117122464806e-8 + + (0.61537542799857777779e-10 - 0.24935749227658002212e-11 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 34: { + double t = 2 * y100 - 69; + return 0.36480946642143669093e0 + + (0.10789304203431861366e-1 + + (0.60357993745283076834e-4 + + (-0.51855862174130669389e-5 + + (-0.83291664087289801313e-7 + + (0.33898011178582671546e-8 + + (0.27082948188277716482e-10 + + (-0.23603379397408694974e-11 + 0.19328087692252869842e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 35: { + double t = 2 * y100 - 71; + return 0.38658679935694939199e0 + + (0.10966119158288804999e-1 + + (0.27521612041849561426e-4 + + (-0.57132774537670953638e-5 + + (-0.48404772799207914899e-7 + + (0.35268354132474570493e-8 + + (-0.32383477652514618094e-11 + + (-0.19334202915190442501e-11 + 0.32333189861286460270e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 36: { + double t = 2 * y100 - 73; + return 0.40858275583808707870e0 + + (0.11006378016848466550e-1 + + (-0.76396376685213286033e-5 + + (-0.59609835484245791439e-5 + + (-0.13834610033859313213e-7 + + (0.33406952974861448790e-8 + + (-0.26474915974296612559e-10 + + (-0.13750229270354351983e-11 + 0.36169366979417390637e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 37: { + double t = 2 * y100 - 75; + return 0.43051714914006682977e0 + + (0.10904106549500816155e-1 + + (-0.43477527256787216909e-4 + + (-0.59429739547798343948e-5 + + (0.17639200194091885949e-7 + + (0.29235991689639918688e-8 + + (-0.41718791216277812879e-10 + + (-0.81023337739508049606e-12 + 0.33618915934461994428e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 38: { + double t = 2 * y100 - 77; + return 0.45210428135559607406e0 + + (0.10659670756384400554e-1 + + (-0.78488639913256978087e-4 + + (-0.56919860886214735936e-5 + + (0.44181850467477733407e-7 + + (0.23694306174312688151e-8 + + (-0.49492621596685443247e-10 + + (-0.31827275712126287222e-12 + 0.27494438742721623654e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 39: { + double t = 2 * y100 - 79; + return 0.47306491195005224077e0 + + (0.10279006119745977570e-1 + + (-0.11140268171830478306e-3 + + (-0.52518035247451432069e-5 + + (0.64846898158889479518e-7 + + (0.17603624837787337662e-8 + + (-0.51129481592926104316e-10 + + (0.62674584974141049511e-13 + 0.20055478560829935356e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 40: { + double t = 2 * y100 - 81; + return 0.49313638965719857647e0 + + (0.97725799114772017662e-2 + + (-0.14122854267291533334e-3 + + (-0.46707252568834951907e-5 + + (0.79421347979319449524e-7 + + (0.11603027184324708643e-8 + + (-0.48269605844397175946e-10 + + (0.32477251431748571219e-12 + 0.12831052634143527985e-13 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 41: { + double t = 2 * y100 - 83; + return 0.51208057433416004042e0 + + (0.91542422354009224951e-2 + + (-0.16726530230228647275e-3 + + (-0.39964621752527649409e-5 + + (0.88232252903213171454e-7 + + (0.61343113364949928501e-9 + + (-0.42516755603130443051e-10 + + (0.47910437172240209262e-12 + 0.66784341874437478953e-14 * t) * t) + * t) + * t) + * t) + * t) + * t) + * t; + } + case 42: { + double t = 2 * y100 - 85; + return 0.52968945458607484524e0 + + (0.84400880445116786088e-2 + + (-0.18908729783854258774e-3 + + (-0.32725905467782951931e-5 + + (0.91956190588652090659e-7 + + (0.14593989152420122909e-9 + + (-0.35239490687644444445e-10 + 0.54613829888448694898e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 43: { + double t = 2 * y100 - 87; + return 0.54578857454330070965e0 + + (0.76474155195880295311e-2 + + (-0.20651230590808213884e-3 + + (-0.25364339140543131706e-5 + + (0.91455367999510681979e-7 + + (-0.23061359005297528898e-9 + + (-0.27512928625244444444e-10 + 0.54895806008493285579e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 44: { + double t = 2 * y100 - 89; + return 0.56023851910298493910e0 + + (0.67938321739997196804e-2 + + (-0.21956066613331411760e-3 + + (-0.18181127670443266395e-5 + + (0.87650335075416845987e-7 + + (-0.51548062050366615977e-9 + + (-0.20068462174044444444e-10 + 0.50912654909758187264e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 45: { + double t = 2 * y100 - 91; + return 0.57293478057455721150e0 + + (0.58965321010394044087e-2 + + (-0.22841145229276575597e-3 + + (-0.11404605562013443659e-5 + + (0.81430290992322326296e-7 + + (-0.71512447242755357629e-9 + + (-0.13372664928000000000e-10 + 0.44461498336689298148e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 46: { + double t = 2 * y100 - 93; + return 0.58380635448407827360e0 + + (0.49717469530842831182e-2 + + (-0.23336001540009645365e-3 + + (-0.51952064448608850822e-6 + + (0.73596577815411080511e-7 + + (-0.84020916763091566035e-9 + + (-0.76700972702222222221e-11 + 0.36914462807972467044e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 47: { + double t = 2 * y100 - 95; + return 0.59281340237769489597e0 + + (0.40343592069379730568e-2 + + (-0.23477963738658326185e-3 + + (0.34615944987790224234e-7 + + (0.64832803248395814574e-7 + + (-0.90329163587627007971e-9 + + (-0.30421940400000000000e-11 + 0.29237386653743536669e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 48: { + double t = 2 * y100 - 97; + return 0.59994428743114271918e0 + + (0.30976579788271744329e-2 + + (-0.23308875765700082835e-3 + + (0.51681681023846925160e-6 + + (0.55694594264948268169e-7 + + (-0.91719117313243464652e-9 + + (0.53982743680000000000e-12 + 0.22050829296187771142e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 49: { + double t = 2 * y100 - 99; + return 0.60521224471819875444e0 + + (0.21732138012345456060e-2 + + (-0.22872428969625997456e-3 + + (0.92588959922653404233e-6 + + (0.46612665806531930684e-7 + + (-0.89393722514414153351e-9 + + (0.31718550353777777778e-11 + 0.15705458816080549117e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 50: { + double t = 2 * y100 - 101; + return 0.60865189969791123620e0 + + (0.12708480848877451719e-2 + + (-0.22212090111534847166e-3 + + (0.12636236031532793467e-5 + + (0.37904037100232937574e-7 + + (-0.84417089968101223519e-9 + + (0.49843180828444444445e-11 + 0.10355439441049048273e-12 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 51: { + double t = 2 * y100 - 103; + return 0.61031580103499200191e0 + + (0.39867436055861038223e-3 + + (-0.21369573439579869291e-3 + + (0.15339402129026183670e-5 + + (0.29787479206646594442e-7 + + (-0.77687792914228632974e-9 + + (0.61192452741333333334e-11 + 0.60216691829459295780e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 52: { + double t = 2 * y100 - 105; + return 0.61027109047879835868e0 + + (-0.43680904508059878254e-3 + + (-0.20383783788303894442e-3 + + (0.17421743090883439959e-5 + + (0.22400425572175715576e-7 + + (-0.69934719320045128997e-9 + + (0.67152759655111111110e-11 + 0.26419960042578359995e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 53: { + double t = 2 * y100 - 107; + return 0.60859639489217430521e0 + + (-0.12305921390962936873e-2 + + (-0.19290150253894682629e-3 + + (0.18944904654478310128e-5 + + (0.15815530398618149110e-7 + + (-0.61726850580964876070e-9 + 0.68987888999111111110e-11 * t) * t) + * t) + * t) + * t) + * t; + } + case 54: { + double t = 2 * y100 - 109; + return 0.60537899426486075181e0 + + (-0.19790062241395705751e-2 + + (-0.18120271393047062253e-3 + + (0.19974264162313241405e-5 + + (0.10055795094298172492e-7 + + (-0.53491997919318263593e-9 + + (0.67794550295111111110e-11 - 0.17059208095741511603e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 55: { + double t = 2 * y100 - 111; + return 0.60071229457904110537e0 + + (-0.26795676776166354354e-2 + + (-0.16901799553627508781e-3 + + (0.20575498324332621581e-5 + + (0.51077165074461745053e-8 + + (-0.45536079828057221858e-9 + + (0.64488005516444444445e-11 - 0.29311677573152766338e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 56: { + double t = 2 * y100 - 113; + return 0.59469361520112714738e0 + + (-0.33308208190600993470e-2 + + (-0.15658501295912405679e-3 + + (0.20812116912895417272e-5 + + (0.93227468760614182021e-9 + + (-0.38066673740116080415e-9 + + (0.59806790359111111110e-11 - 0.36887077278950440597e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 57: { + double t = 2 * y100 - 115; + return 0.58742228631775388268e0 + + (-0.39321858196059227251e-2 + + (-0.14410441141450122535e-3 + + (0.20743790018404020716e-5 + + (-0.25261903811221913762e-8 + + (-0.31212416519526924318e-9 + + (0.54328422462222222221e-11 - 0.40864152484979815972e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 58: { + double t = 2 * y100 - 117; + return 0.57899804200033018447e0 + + (-0.44838157005618913447e-2 + + (-0.13174245966501437965e-3 + + (0.20425306888294362674e-5 + + (-0.53330296023875447782e-8 + + (-0.25041289435539821014e-9 + + (0.48490437205333333334e-11 - 0.42162206939169045177e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 59: { + double t = 2 * y100 - 119; + return 0.56951968796931245974e0 + + (-0.49864649488074868952e-2 + + (-0.11963416583477567125e-3 + + (0.19906021780991036425e-5 + + (-0.75580140299436494248e-8 + + (-0.19576060961919820491e-9 + + (0.42613011928888888890e-11 - 0.41539443304115604377e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 60: { + double t = 2 * y100 - 121; + return 0.55908401930063918964e0 + + (-0.54413711036826877753e-2 + + (-0.10788661102511914628e-3 + + (0.19229663322982839331e-5 + + (-0.92714731195118129616e-8 + + (-0.14807038677197394186e-9 + + (0.36920870298666666666e-11 - 0.39603726688419162617e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 61: { + double t = 2 * y100 - 123; + return 0.54778496152925675315e0 + + (-0.58501497933213396670e-2 + + (-0.96582314317855227421e-4 + + (0.18434405235069270228e-5 + + (-0.10541580254317078711e-7 + + (-0.10702303407788943498e-9 + + (0.31563175582222222222e-11 - 0.36829748079110481422e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 62: { + double t = 2 * y100 - 125; + return 0.53571290831682823999e0 + + (-0.62147030670760791791e-2 + + (-0.85782497917111760790e-4 + + (0.17553116363443470478e-5 + + (-0.11432547349815541084e-7 + + (-0.72157091369041330520e-10 + + (0.26630811607111111111e-11 - 0.33578660425893164084e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 63: { + double t = 2 * y100 - 127; + return 0.52295422962048434978e0 + + (-0.65371404367776320720e-2 + + (-0.75530164941473343780e-4 + + (0.16613725797181276790e-5 + + (-0.12003521296598910761e-7 + + (-0.42929753689181106171e-10 + + (0.22170894940444444444e-11 - 0.30117697501065110505e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 64: { + double t = 2 * y100 - 129; + return 0.50959092577577886140e0 + + (-0.68197117603118591766e-2 + + (-0.65852936198953623307e-4 + + (0.15639654113906716939e-5 + + (-0.12308007991056524902e-7 + + (-0.18761997536910939570e-10 + + (0.18198628922666666667e-11 - 0.26638355362285200932e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 65: { + double t = 2 * y100 - 131; + return 0.49570040481823167970e0 + + (-0.70647509397614398066e-2 + + (-0.56765617728962588218e-4 + + (0.14650274449141448497e-5 + + (-0.12393681471984051132e-7 + + (0.92904351801168955424e-12 + + (0.14706755960177777778e-11 - 0.23272455351266325318e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 66: { + double t = 2 * y100 - 133; + return 0.48135536250935238066e0 + + (-0.72746293327402359783e-2 + + (-0.48272489495730030780e-4 + + (0.13661377309113939689e-5 + + (-0.12302464447599382189e-7 + + (0.16707760028737074907e-10 + + (0.11672928324444444444e-11 - 0.20105801424709924499e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 67: { + double t = 2 * y100 - 135; + return 0.46662374675511439448e0 + + (-0.74517177649528487002e-2 + + (-0.40369318744279128718e-4 + + (0.12685621118898535407e-5 + + (-0.12070791463315156250e-7 + + (0.29105507892605823871e-10 + + (0.90653314645333333334e-12 - 0.17189503312102982646e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 68: { + double t = 2 * y100 - 137; + return 0.45156879030168268778e0 + + (-0.75983560650033817497e-2 + + (-0.33045110380705139759e-4 + + (0.11732956732035040896e-5 + + (-0.11729986947158201869e-7 + + (0.38611905704166441308e-10 + + (0.68468768305777777779e-12 - 0.14549134330396754575e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 69: { + double t = 2 * y100 - 139; + return 0.43624909769330896904e0 + + (-0.77168291040309554679e-2 + + (-0.26283612321339907756e-4 + + (0.10811018836893550820e-5 + + (-0.11306707563739851552e-7 + + (0.45670446788529607380e-10 + + (0.49782492549333333334e-12 - 0.12191983967561779442e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 70: { + double t = 2 * y100 - 141; + return 0.42071877443548481181e0 + + (-0.78093484015052730097e-2 + + (-0.20064596897224934705e-4 + + (0.99254806680671890766e-6 + + (-0.10823412088884741451e-7 + + (0.50677203326904716247e-10 + + (0.34200547594666666666e-12 - 0.10112698698356194618e-13 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 71: { + double t = 2 * y100 - 143; + return 0.40502758809710844280e0 + + (-0.78780384460872937555e-2 + + (-0.14364940764532853112e-4 + + (0.90803709228265217384e-6 + + (-0.10298832847014466907e-7 + + (0.53981671221969478551e-10 + + (0.21342751381333333333e-12 - 0.82975901848387729274e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 72: { + double t = 2 * y100 - 145; + return 0.38922115269731446690e0 + + (-0.79249269708242064120e-2 + + (-0.91595258799106970453e-5 + + (0.82783535102217576495e-6 + + (-0.97484311059617744437e-8 + + (0.55889029041660225629e-10 + + (0.10851981336888888889e-12 - 0.67278553237853459757e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 73: { + double t = 2 * y100 - 147; + return 0.37334112915460307335e0 + + (-0.79519385109223148791e-2 + + (-0.44219833548840469752e-5 + + (0.75209719038240314732e-6 + + (-0.91848251458553190451e-8 + + (0.56663266668051433844e-10 + + (0.23995894257777777778e-13 - 0.53819475285389344313e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 74: { + double t = 2 * y100 - 149; + return 0.35742543583374223085e0 + + (-0.79608906571527956177e-2 + + (-0.12530071050975781198e-6 + + (0.68088605744900552505e-6 + + (-0.86181844090844164075e-8 + + (0.56530784203816176153e-10 + + (-0.43120012248888888890e-13 - 0.42372603392496813810e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 75: { + double t = 2 * y100 - 151; + return 0.34150846431979618536e0 + + (-0.79534924968773806029e-2 + + (0.37576885610891515813e-5 + + (0.61419263633090524326e-6 + + (-0.80565865409945960125e-8 + + (0.55684175248749269411e-10 + + (-0.95486860764444444445e-13 - 0.32712946432984510595e-14 * t) * t) + * t) + * t) + * t) + * t) + * t; + } + case 76: { + double t = 2 * y100 - 153; + return 0.32562129649136346824e0 + + (-0.79313448067948884309e-2 + + (0.72539159933545300034e-5 + + (0.55195028297415503083e-6 + + (-0.75063365335570475258e-8 + + (0.54281686749699595941e-10 - 0.13545424295111111111e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 77: { + double t = 2 * y100 - 155; + return 0.30979191977078391864e0 + + (-0.78959416264207333695e-2 + + (0.10389774377677210794e-4 + + (0.49404804463196316464e-6 + + (-0.69722488229411164685e-8 + + (0.52469254655951393842e-10 - 0.16507860650666666667e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 78: { + double t = 2 * y100 - 157; + return 0.29404543811214459904e0 + + (-0.78486728990364155356e-2 + + (0.13190885683106990459e-4 + + (0.44034158861387909694e-6 + + (-0.64578942561562616481e-8 + + (0.50354306498006928984e-10 - 0.18614473550222222222e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 79: { + double t = 2 * y100 - 159; + return 0.27840427686253660515e0 + + (-0.77908279176252742013e-2 + + (0.15681928798708548349e-4 + + (0.39066226205099807573e-6 + + (-0.59658144820660420814e-8 + + (0.48030086420373141763e-10 - 0.20018995173333333333e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 80: { + double t = 2 * y100 - 161; + return 0.26288838011163800908e0 + + (-0.77235993576119469018e-2 + + (0.17886516796198660969e-4 + + (0.34482457073472497720e-6 + + (-0.54977066551955420066e-8 + + (0.45572749379147269213e-10 - 0.20852924954666666667e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 81: { + double t = 2 * y100 - 163; + return 0.24751539954181029717e0 + + (-0.76480877165290370975e-2 + + (0.19827114835033977049e-4 + + (0.30263228619976332110e-6 + + (-0.50545814570120129947e-8 + + (0.43043879374212005966e-10 - 0.21228012028444444444e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 82: { + double t = 2 * y100 - 165; + return 0.23230087411688914593e0 + + (-0.75653060136384041587e-2 + + (0.21524991113020016415e-4 + + (0.26388338542539382413e-6 + + (-0.46368974069671446622e-8 + + (0.40492715758206515307e-10 - 0.21238627815111111111e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 83: { + double t = 2 * y100 - 167; + return 0.21725840021297341931e0 + + (-0.74761846305979730439e-2 + + (0.23000194404129495243e-4 + + (0.22837400135642906796e-6 + + (-0.42446743058417541277e-8 + + (0.37958104071765923728e-10 - 0.20963978568888888889e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 84: { + double t = 2 * y100 - 169; + return 0.20239979200788191491e0 + + (-0.73815761980493466516e-2 + + (0.24271552727631854013e-4 + + (0.19590154043390012843e-6 + + (-0.38775884642456551753e-8 + + (0.35470192372162901168e-10 - 0.20470131678222222222e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 85: { + double t = 2 * y100 - 171; + return 0.18773523211558098962e0 + + (-0.72822604530339834448e-2 + + (0.25356688567841293697e-4 + + (0.16626710297744290016e-6 + + (-0.35350521468015310830e-8 + + (0.33051896213898864306e-10 - 0.19811844544000000000e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 86: { + double t = 2 * y100 - 173; + return 0.17327341258479649442e0 + + (-0.71789490089142761950e-2 + + (0.26272046822383820476e-4 + + (0.13927732375657362345e-6 + + (-0.32162794266956859603e-8 + + (0.30720156036105652035e-10 - 0.19034196304000000000e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 87: { + double t = 2 * y100 - 175; + return 0.15902166648328672043e0 + + (-0.70722899934245504034e-2 + + (0.27032932310132226025e-4 + + (0.11474573347816568279e-6 + + (-0.29203404091754665063e-8 + + (0.28487010262547971859e-10 - 0.18174029063111111111e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 88: { + double t = 2 * y100 - 177; + return 0.14498609036610283865e0 + + (-0.69628725220045029273e-2 + + (0.27653554229160596221e-4 + + (0.92493727167393036470e-7 + + (-0.26462055548683583849e-8 + + (0.26360506250989943739e-10 - 0.17261211260444444444e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 89: { + double t = 2 * y100 - 179; + return 0.13117165798208050667e0 + + (-0.68512309830281084723e-2 + + (0.28147075431133863774e-4 + + (0.72351212437979583441e-7 + + (-0.23927816200314358570e-8 + + (0.24345469651209833155e-10 - 0.16319736960000000000e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 90: { + double t = 2 * y100 - 181; + return 0.11758232561160626306e0 + + (-0.67378491192463392927e-2 + + (0.28525664781722907847e-4 + + (0.54156999310046790024e-7 + + (-0.21589405340123827823e-8 + + (0.22444150951727334619e-10 - 0.15368675584000000000e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 91: { + double t = 2 * y100 - 183; + return 0.10422112945361673560e0 + + (-0.66231638959845581564e-2 + + (0.28800551216363918088e-4 + + (0.37758983397952149613e-7 + + (-0.19435423557038933431e-8 + + (0.20656766125421362458e-10 - 0.14422990012444444444e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 92: { + double t = 2 * y100 - 185; + return 0.91090275493541084785e-1 + + (-0.65075691516115160062e-2 + + (0.28982078385527224867e-4 + + (0.23014165807643012781e-7 + + (-0.17454532910249875958e-8 + + (0.18981946442680092373e-10 - 0.13494234691555555556e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 93: { + double t = 2 * y100 - 187; + return 0.78191222288771379358e-1 + + (-0.63914190297303976434e-2 + + (0.29079759021299682675e-4 + + (0.97885458059415717014e-8 + + (-0.15635596116134296819e-8 + + (0.17417110744051331974e-10 - 0.12591151763555555556e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 94: { + double t = 2 * y100 - 189; + return 0.65524757106147402224e-1 + + (-0.62750311956082444159e-2 + + (0.29102328354323449795e-4 + + (-0.20430838882727954582e-8 + + (-0.13967781903855367270e-8 + + (0.15958771833747057569e-10 - 0.11720175765333333333e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 95: { + double t = 2 * y100 - 191; + return 0.53091065838453612773e-1 + + (-0.61586898417077043662e-2 + + (0.29057796072960100710e-4 + + (-0.12597414620517987536e-7 + + (-0.12440642607426861943e-8 + + (0.14602787128447932137e-10 - 0.10885859114666666667e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 96: { + double t = 2 * y100 - 193; + return 0.40889797115352738582e-1 + + (-0.60426484889413678200e-2 + + (0.28953496450191694606e-4 + + (-0.21982952021823718400e-7 + + (-0.11044169117553026211e-8 + + (0.13344562332430552171e-10 - 0.10091231402844444444e-12 * t) * t) + * t) + * t) + * t) + * t; + } + case 97: + case 98: + case 99: + case 100: { // use Taylor expansion for small x (|x| <= 0.0309...) + // (2/sqrt(pi)) * (x - 2/3 x^3 + 4/15 x^5 - 8/105 x^7 + 16/945 x^9) + double x2 = x * x; + return x + * (1.1283791670955125739 + - x2 + * (0.75225277806367504925 + - x2 + * (0.30090111122547001970 + - x2 * (0.085971746064420005629 - x2 * 0.016931216931216931217)))); + } + } + /* Since 0 <= y100 < 101, this is only reached if x is NaN, + in which case we should return NaN. */ + return NaN; +} + +// precomputed table of expa2n2[n-1] = exp(-a2*n*n) +const std::vector ErrorFunc::expa2n2 = { + 7.64405281671221563e-01, + 3.41424527166548425e-01, + 8.91072646929412548e-02, + 1.35887299055460086e-02, + 1.21085455253437481e-03, + 6.30452613933449404e-05, + 1.91805156577114683e-06, + 3.40969447714832381e-08, + 3.54175089099469393e-10, + 2.14965079583260682e-12, + 7.62368911833724354e-15, + 1.57982797110681093e-17, + 1.91294189103582677e-20, + 1.35344656764205340e-23, + 5.59535712428588720e-27, + 1.35164257972401769e-30, + 1.90784582843501167e-34, + 1.57351920291442930e-38, + 7.58312432328032845e-43, + 2.13536275438697082e-47, + 3.51352063787195769e-52, + 3.37800830266396920e-57, + 1.89769439468301000e-62, + 6.22929926072668851e-68, + 1.19481172006938722e-73, + 1.33908181133005953e-79, + 8.76924303483223939e-86, + 3.35555576166254986e-92, + 7.50264110688173024e-99, + 9.80192200745410268e-106, + 7.48265412822268959e-113, + 3.33770122566809425e-120, + 8.69934598159861140e-128, + 1.32486951484088852e-135, + 1.17898144201315253e-143, + 6.13039120236180012e-152, + 1.86258785950822098e-160, + 3.30668408201432783e-169, + 3.43017280887946235e-178, + 2.07915397775808219e-187, + 7.36384545323984966e-197, + 1.52394760394085741e-206, + 1.84281935046532100e-216, + 1.30209553802992923e-226, + 5.37588903521080531e-237, + 1.29689584599763145e-247, + 1.82813078022866562e-258, + 1.50576355348684241e-269, + 7.24692320799294194e-281, + 2.03797051314726829e-292, + 3.34880215927873807e-304, + 0.0 // underflow (also prevents reads past array end, below) +}; + +} // namespace ModuleBase diff --git a/source/module_base/math_erf_complex.h b/source/module_base/math_erf_complex.h new file mode 100644 index 0000000000..eb6c48300e --- /dev/null +++ b/source/module_base/math_erf_complex.h @@ -0,0 +1,55 @@ +#ifndef MATH_ERF_COMPLEX_H +#define MATH_ERF_COMPLEX_H + +#include +#include + +namespace ModuleBase +{ + +class ErrorFunc +{ + public: + ErrorFunc(); + ~ErrorFunc(); + + /** + * @brief A class of the error function of complex arguments based on Faddeeva algorithm. + * More information please refer to http://ab-initio.mit.edu/Faddeeva + * + * @author jiyy on 2025-05-18 + */ + + // compute w(z) = exp(-z^2) erfc(-iz) [ Faddeeva / scaled complex error func ] + static std::complex scaled_w(std::complex z, double relerr); + static double scaled_w_im(double x); // special-case code for Im[w(x)] of real x + + // compute erfcx(z) = exp(z^2) erfc(z) + static std::complex erfcx(std::complex z, double relerr = 0); + static double erfcx(double x); // special case for real x + + // compute erf(z), the error function of complex arguments + static std::complex erf(std::complex z, double relerr = 0); + + // compute erfi(z) = -i erf(iz), the imaginary error function + static std::complex erfi(std::complex z, double relerr = 0); + static double erfi(double x); // special case for real x + + // compute erfc(z) = 1 - erf(z), the complementary error function + static std::complex erfc(std::complex z, double relerr = 0); + + private: + static double w_im_y100(double y100, double x); + static inline double sinc(double x, double sinx) + { + return fabs(x) < 1e-4 ? 1 - (0.1666666666666666666667) * x * x : sinx / x; + } + static inline double copysign(double x, double y) + { + return x < 0 != y < 0 ? -x : x; + } + static const std::vector expa2n2; +}; +} // namespace ModuleBase + +#endif // MATH_ERF_H diff --git a/source/module_cell/klist.cpp b/source/module_cell/klist.cpp index 51ecdc0008..8977a40ec0 100644 --- a/source/module_cell/klist.cpp +++ b/source/module_cell/klist.cpp @@ -87,6 +87,17 @@ void K_Vectors::set(const UnitCell& ucell, std::string skpt1; std::string skpt2; + if (!this->kc_done && this->kd_done) + { + for (size_t ik = 0; ik != this->nkstot_full; ++ik) + this->kvec_c_full[ik] = this->kvec_d[ik] * reciprocal_vec; + } + else if (this->kc_done && !this->kd_done) + { + for (size_t ik = 0; ik != this->nkstot_full; ++ik) + this->kvec_c_full[ik] = this->kvec_c[ik]; + } + // (2) // only berry phase need all kpoints including time-reversal symmetry! // if symm_flag is not set, only time-reversal symmetry would be considered. @@ -173,6 +184,7 @@ void K_Vectors::set(const UnitCell& ucell, void K_Vectors::renew(const int& kpoint_number) { kvec_c.resize(kpoint_number); + kvec_c_full.resize(kpoint_number); kvec_d.resize(kpoint_number); wk.resize(kpoint_number); isk.resize(kpoint_number); @@ -1173,6 +1185,7 @@ void K_Vectors::mpi_k() std::vector wk_aux(nkstot); std::vector kvec_c_aux(nkstot * 3); std::vector kvec_d_aux(nkstot * 3); + std::vector kvec_c_full_aux(nkstot_full * 3); // collect and process in rank 0 if (GlobalV::MY_RANK == 0) @@ -1187,6 +1200,9 @@ void K_Vectors::mpi_k() kvec_d_aux[3 * ik] = kvec_d[ik].x; kvec_d_aux[3 * ik + 1] = kvec_d[ik].y; kvec_d_aux[3 * ik + 2] = kvec_d[ik].z; + kvec_c_full_aux[3 * ik] = kvec_c_full[ik].x; + kvec_c_full_aux[3 * ik + 1] = kvec_c_full[ik].y; + kvec_c_full_aux[3 * ik + 2] = kvec_c_full[ik].z; } } @@ -1196,6 +1212,7 @@ void K_Vectors::mpi_k() Parallel_Common::bcast_double(wk_aux.data(), nkstot); Parallel_Common::bcast_double(kvec_c_aux.data(), nkstot * 3); Parallel_Common::bcast_double(kvec_d_aux.data(), nkstot * 3); + Parallel_Common::bcast_double(kvec_c_full_aux.data(), nkstot_full * 3); // process k point data in each processor this->renew(this->nks * this->nspin); @@ -1213,6 +1230,9 @@ void K_Vectors::mpi_k() kvec_d[i].x = kvec_d_aux[k_index * 3]; kvec_d[i].y = kvec_d_aux[k_index * 3 + 1]; kvec_d[i].z = kvec_d_aux[k_index * 3 + 2]; + kvec_c_full[i].x = kvec_c_full_aux[k_index * 3]; + kvec_c_full[i].y = kvec_c_full_aux[k_index * 3 + 1]; + kvec_c_full[i].z = kvec_c_full_aux[k_index * 3 + 2]; wk[i] = wk_aux[k_index]; isk[i] = isk_aux[k_index]; } diff --git a/source/module_cell/klist.h b/source/module_cell/klist.h index 7e44381c06..6037d5eb8f 100644 --- a/source/module_cell/klist.h +++ b/source/module_cell/klist.h @@ -13,6 +13,7 @@ class K_Vectors public: std::vector> kvec_c; /// Cartesian coordinates of k points std::vector> kvec_d; /// Direct coordinates of k points + std::vector> kvec_c_full; // Cartesian coordinates of full k mesh match with nkstot_full std::vector wk; /// wk, weight of k points diff --git a/source/module_elecstate/elecstate_exx.cpp b/source/module_elecstate/elecstate_exx.cpp index f6d9acfc2d..07f4f01995 100644 --- a/source/module_elecstate/elecstate_exx.cpp +++ b/source/module_elecstate/elecstate_exx.cpp @@ -11,9 +11,9 @@ void ElecState::set_exx(const double& Eexx) if (GlobalC::exx_info.info_global.cal_exx) { - this->f_en.exx = GlobalC::exx_info.info_global.hybrid_alpha * Eexx; + this->f_en.exx = Eexx; } return; } -} \ No newline at end of file +} // namespace elecstate \ No newline at end of file diff --git a/source/module_hamilt_general/module_xc/exx_info.h b/source/module_hamilt_general/module_xc/exx_info.h index d94f5e6375..1c58b20ed0 100644 --- a/source/module_hamilt_general/module_xc/exx_info.h +++ b/source/module_hamilt_general/module_xc/exx_info.h @@ -2,6 +2,7 @@ #define EXX_INFO_H #include "module_ri/conv_coulomb_pot_k.h" +#include "module_ri/fq_type.h" #include "xc_functional.h" struct Exx_Info @@ -11,7 +12,8 @@ struct Exx_Info bool cal_exx = false; Conv_Coulomb_Pot_K::Ccp_Type ccp_type; - double hybrid_alpha = 0.25; + double hybrid_alpha = 0.0; + double hybrid_beta = 0.0; double hse_omega = 0.11; double mixing_beta_for_loop1 = 1.0; @@ -28,8 +30,9 @@ struct Exx_Info double lambda = 0.3; Exx_Info_Lip(const Exx_Info::Exx_Info_Global& info_global) - :ccp_type(info_global.ccp_type), - hse_omega(info_global.hse_omega) {} + : ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega) + { + } }; Exx_Info_Lip info_lip; @@ -37,8 +40,13 @@ struct Exx_Info { const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type; const double& hse_omega; + const double& hybrid_alpha; + const double& hybrid_beta; bool real_number = false; + int Rcut_type = 1; + Singular_Value::Fq_type fq_type; + bool use_ewald = false; double pca_threshold = 0; std::vector files_abfs; @@ -58,7 +66,8 @@ struct Exx_Info int abfs_Lmax = 0; // tmp Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global) - : ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega) + : ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega), hybrid_alpha(info_global.hybrid_alpha), + hybrid_beta(info_global.hybrid_beta) { } }; diff --git a/source/module_hamilt_general/module_xc/test/test_xc.cpp b/source/module_hamilt_general/module_xc/test/test_xc.cpp index c257afaf86..c9ac7ff346 100644 --- a/source/module_hamilt_general/module_xc/test/test_xc.cpp +++ b/source/module_hamilt_general/module_xc/test/test_xc.cpp @@ -830,7 +830,7 @@ class XCTest_PBE0 : public XCTest void SetUp() { XC_Functional::set_xc_type("PBE0"); - XC_Functional::set_hybrid_alpha(0.5); + XC_Functional::set_hybrid_param(0.5, 0.0); std::vector rho = {0.17E+01, 0.17E+01, 0.15E+01, 0.88E-01, 0.18E+04}; std::vector grho = {0.81E-11, 0.17E+01, 0.36E+02, 0.87E-01, 0.55E+00}; diff --git a/source/module_hamilt_general/module_xc/test/test_xc1.cpp b/source/module_hamilt_general/module_xc/test/test_xc1.cpp index 917a6e4a2c..f7c8654a6d 100644 --- a/source/module_hamilt_general/module_xc/test/test_xc1.cpp +++ b/source/module_hamilt_general/module_xc/test/test_xc1.cpp @@ -38,7 +38,7 @@ class XCTest_HSE : public XCTest void SetUp() { XC_Functional::set_xc_type("HSE"); - XC_Functional::set_hybrid_alpha(0.5); + XC_Functional::set_hybrid_param(0.0, 0.5); } }; @@ -53,7 +53,7 @@ class XCTest_SCAN0 : public XCTest void SetUp() { XC_Functional::set_xc_type("SCAN0"); - XC_Functional::set_hybrid_alpha(0.5); + XC_Functional::set_hybrid_param(0.5, 0.0); } }; diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/module_hamilt_general/module_xc/xc_functional.cpp index 70e85a5c30..3790fbd4e7 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional.cpp @@ -16,11 +16,13 @@ int XC_Functional::func_type = 0; bool XC_Functional::ked_flag = false; bool XC_Functional::use_libxc = true; double XC_Functional::hybrid_alpha = 0.25; +double XC_Functional::hybrid_beta = 0.0; std::map XC_Functional::scaling_factor_xc = { {1, 1.0} }; // added by jghan, 2024-10-10 -void XC_Functional::set_hybrid_alpha(const double alpha_in) +void XC_Functional::set_hybrid_param(const double alpha_in, const double beta_in) { hybrid_alpha = alpha_in; + hybrid_beta = beta_in; } void XC_Functional::set_xc_first_loop(const UnitCell& ucell) @@ -29,9 +31,10 @@ void XC_Functional::set_xc_first_loop(const UnitCell& ucell) the first scf iteration only calculate the functional without exact exchange. but in "nscf" calculation, there is no need of "two-level" method. */ - if (ucell.atoms[0].ncpp.xc_func == "HF" - || ucell.atoms[0].ncpp.xc_func == "PBE0" - || ucell.atoms[0].ncpp.xc_func == "HSE") { + if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "HSE" + || ucell.atoms[0].ncpp.xc_func == "PBE0"|| ucell.atoms[0].ncpp.xc_func == "LC_PBE" + || ucell.atoms[0].ncpp.xc_func == "LC_WPBE" || ucell.atoms[0].ncpp.xc_func == "LRC_WPBEH" + || ucell.atoms[0].ncpp.xc_func == "CAM_PBEH") { XC_Functional::set_xc_type("pbe"); } else if (ucell.atoms[0].ncpp.xc_func == "SCAN0") { @@ -225,6 +228,36 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) func_type = 4; use_libxc = true; } + else if( xc_func == "LC_PBE") + { + func_id.push_back(XC_HYB_GGA_XC_LC_PBEOP); + func_type = 4; + use_libxc = true; + } + else if( xc_func == "LC_WPBE") + { + func_id.push_back(XC_HYB_GGA_XC_LC_WPBE); + func_type = 4; + use_libxc = true; + } + else if( xc_func == "LRC_WPBE") + { + func_id.push_back(XC_HYB_GGA_XC_LRC_WPBE); + func_type = 4; + use_libxc = true; + } + else if( xc_func == "LRC_WPBEH") + { + func_id.push_back(XC_HYB_GGA_XC_LRC_WPBEH); + func_type = 4; + use_libxc = true; + } + else if( xc_func == "CAM_PBEH") + { + func_id.push_back(XC_HYB_GGA_XC_CAM_PBEH); + func_type = 4; + use_libxc = true; + } #endif else { @@ -271,9 +304,11 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) #ifndef USE_LIBXC if(xc_func == "SCAN" || xc_func == "HSE" || xc_func == "SCAN0" - || xc_func == "MULLER" || xc_func == "POWER" || xc_func == "WP22" || xc_func == "CWP22") + || xc_func == "MULLER" || xc_func == "POWER" || xc_func == "WP22" || xc_func == "CWP22" || + xc_func == "LC_PBE" || xc_func == "LC_WPBE" || xc_func == "LRC_WPBE" || + xc_func == "LRC_PBEH" || xc_func == "CAM_PBEH") { - ModuleBase::WARNING_QUIT("set_xc_type","to use SCAN, SCAN0, or HSE, LIBXC is required"); + ModuleBase::WARNING_QUIT("set_xc_type","to use SCAN, SCAN0, HSE, long-range corrected (LC_PBE, LC_WPBE...) or CAM_PBEH LIBXC is required"); } use_libxc = false; #endif diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h index c0fbc91744..c4e1816aca 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.h +++ b/source/module_hamilt_general/module_xc/xc_functional.h @@ -71,10 +71,14 @@ class XC_Functional static void set_xc_type(const std::string xc_func_in); // For hybrid functional - static void set_hybrid_alpha(const double alpha_in); + static void set_hybrid_param(const double alpha_in, const double beta_in); static double get_hybrid_alpha() { return hybrid_alpha; + }; + static double get_hybrid_beta() + { + return hybrid_beta; }; static bool get_ked_flag() { @@ -90,9 +94,9 @@ class XC_Functional static bool ked_flag; // whether the functional has kinetic energy density static bool use_libxc; - // exx_hybrid_alpha for mixing exx in hybrid functional: - static double hybrid_alpha; - + //exx_hybrid_alpha for mixing exx in hybrid functional: + static double hybrid_alpha; + static double hybrid_beta; // added by jghan, 2024-07-07 // as a scaling factor for different xc-functionals static std::map scaling_factor_xc; diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp index a864855ac1..10ed47ef83 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp @@ -136,33 +136,87 @@ std::vector XC_Functional_Libxc::init_func(const std::vector else if( id == XC_HYB_GGA_XC_PBEH ) // PBE0 { add_func( XC_HYB_GGA_XC_PBEH ); - double parameter_hse[3] = { GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_info.info_global.hse_omega, - GlobalC::exx_info.info_global.hse_omega }; + double parameter_hse[3] = { std::stod(PARAM.inp.exx_hybrid_alpha), + std::stod(PARAM.inp.exx_hse_omega), + std::stod(PARAM.inp.exx_hse_omega)}; xc_func_set_ext_params(&funcs.back(), parameter_hse); } else if( id == XC_HYB_GGA_XC_HSE06 ) // HSE06 hybrid functional { add_func( XC_HYB_GGA_XC_HSE06 ); - double parameter_hse[3] = { GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_info.info_global.hse_omega, - GlobalC::exx_info.info_global.hse_omega }; + double parameter_hse[3] = { std::stod(PARAM.inp.exx_hybrid_beta), + std::stod(PARAM.inp.exx_hse_omega), + std::stod(PARAM.inp.exx_hse_omega)}; xc_func_set_ext_params(&funcs.back(), parameter_hse); } // added by jghan, 2024-07-06 else if( id == XC_GGA_X_ITYH ) // short-range of B88_X { add_func( XC_GGA_X_ITYH ); - double parameter_omega[1] = {PARAM.inp.exx_hse_omega}; // GlobalC::exx_info.info_global.hse_omega + double parameter_omega[1] = {std::stod(PARAM.inp.exx_hse_omega)}; // GlobalC::exx_info.info_global.hse_omega xc_func_set_ext_params(&funcs.back(), parameter_omega); } else if( id == XC_GGA_C_LYPR ) // short-range of LYP_C { add_func( XC_GGA_C_LYPR ); // the first six parameters come from libxc, and may need to be modified in some cases - double parameter_lypr[7] = {0.04918, 0.132, 0.2533, 0.349, 0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega}; + double parameter_lypr[7] = {0.04918, 0.132, 0.2533, 0.349, 0.35/2.29, 2.0/2.29, std::stod(PARAM.inp.exx_hse_omega)}; xc_func_set_ext_params(&funcs.back(), parameter_lypr); } + // Long-range corrected functionals: + else if( id == XC_HYB_GGA_XC_LC_PBEOP ) // LC version of PBE + { + // This is a range-separated hybrid functional with range-separation constant 0.330, + // and 0.0% short-range and 100.0% long-range exact exchange, + // using the error function kernel. + add_func( XC_HYB_GGA_XC_LC_PBEOP ); + double parameter_lcpbe[3] = { std::stod(PARAM.inp.exx_hse_omega) }; //Range separation constant: 0.33 + xc_func_set_ext_params(&funcs.back(), parameter_lcpbe); + } + else if( id == XC_HYB_GGA_XC_LC_WPBE ) // Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria + { + // This is a range-separated hybrid functional with range-separation constant 0.400, + // and 0.0% short-range and 100.0% long-range exact exchange, + // using the error function kernel. + add_func( XC_HYB_GGA_XC_LC_WPBE ); + double parameter_lcwpbe[3] = { std::stod(PARAM.inp.exx_hybrid_alpha), //Fraction of Hartree-Fock exchange: 1.0 + std::stod(PARAM.inp.exx_hybrid_beta), //Fraction of short-range exact exchange: -1.0 + std::stod(PARAM.inp.exx_hse_omega) }; //Range separation constant: 0.4 + xc_func_set_ext_params(&funcs.back(), parameter_lcwpbe); + } + else if( id == XC_HYB_GGA_XC_LRC_WPBE ) // Long-range corrected PBE (LRC-wPBE) by by Rohrdanz, Martins and Herbert + { + // This is a range-separated hybrid functional with range-separation constant 0.300, + // and 0.0% short-range and 100.0% long-range exact exchange, + // using the error function kernel. + add_func( XC_HYB_GGA_XC_LRC_WPBE ); + double parameter_lrcwpbe[3] = { std::stod(PARAM.inp.exx_hybrid_alpha), //Fraction of Hartree-Fock exchange: 1.0 + std::stod(PARAM.inp.exx_hybrid_beta), //Fraction of short-range exact exchange: -1.0 + std::stod(PARAM.inp.exx_hse_omega) }; //Range separation constant: 0.3 + xc_func_set_ext_params(&funcs.back(), parameter_lrcwpbe); + } + else if( id == XC_HYB_GGA_XC_LRC_WPBEH ) // Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert + { + // This is a range-separated hybrid functional with range-separation constant 0.200, + // and 20.0% short-range and 100.0% long-range exact exchange, + // using the error function kernel. + add_func( XC_HYB_GGA_XC_LRC_WPBEH ); + double parameter_lrcwpbeh[3] = { std::stod(PARAM.inp.exx_hybrid_alpha), //Fraction of Hartree-Fock exchange: 1.0 + std::stod(PARAM.inp.exx_hybrid_beta), //Fraction of short-range exact exchange: -0.8 + std::stod(PARAM.inp.exx_hse_omega) }; //Range separation constant: 0.2 + xc_func_set_ext_params(&funcs.back(), parameter_lrcwpbeh); + } + else if( id == XC_HYB_GGA_XC_CAM_PBEH ) // CAM hybrid screened exchange PBE version + { + // This is a range-separated hybrid functional with range-separation constant 0.700, + // and 100.0% short-range and 20.0% long-range exact exchange, + // using the error function kernel. + add_func( XC_HYB_GGA_XC_CAM_PBEH); + double parameter_campbeh[3] = { std::stod(PARAM.inp.exx_hybrid_alpha), //Fraction of Hartree-Fock exchange: 0.2 + std::stod(PARAM.inp.exx_hybrid_beta), //Fraction of short-range exact exchange: 0.8 + std::stod(PARAM.inp.exx_hse_omega) }; //Range separation constant: 0.7 + xc_func_set_ext_params(&funcs.back(), parameter_campbeh); + } #endif else { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index b0fcd3354c..7b5f850ca1 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -378,12 +378,12 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, if (GlobalC::exx_info.info_ri.real_number) { exd.cal_exx_force(ucell.nat); - force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exd.get_force(); + force_exx = exd.get_force(); } else { exc.cal_exx_force(ucell.nat); - force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exc.get_force(); + force_exx = exc.get_force(); } } if (isstress) @@ -391,12 +391,12 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, if (GlobalC::exx_info.info_ri.real_number) { exd.cal_exx_stress(ucell.omega, ucell.lat0); - stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exd.get_stress(); + stress_exx = exd.get_stress(); } else { exc.cal_exx_stress(ucell.omega, ucell.lat0); - stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exc.get_stress(); + stress_exx = exc.get_stress(); } } } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp index 10f508c578..5c01d30077 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp @@ -33,8 +33,6 @@ void sparse_format::cal_HR_exx(const UnitCell& ucell, ModuleBase::TITLE("sparse_format", "cal_HR_exx"); ModuleBase::timer::tick("sparse_format", "cal_HR_exx"); - const Tdata frac = GlobalC::exx_info.info_global.hybrid_alpha; - std::map> atoms_pos; for (int iat = 0; iat < ucell.nat; ++iat) { atoms_pos[iat] = RI_Util::Vector3_to_array3( @@ -111,7 +109,7 @@ void sparse_format::cal_HR_exx(const UnitCell& ucell, .HR_sparse[current_spin][R][iwt0]; double& HR_sparse = HR_sparse_ptr[iwt1]; HR_sparse += RI::Global_Func::convert( - frac * Hexx(iw0, iw1)); + Hexx(iw0, iw1)); if (std::abs(HR_sparse) <= sparse_threshold) { HR_sparse_ptr.erase(iwt1); @@ -126,7 +124,7 @@ void sparse_format::cal_HR_exx(const UnitCell& ucell, = HR_sparse_ptr[iwt1]; HR_sparse += RI::Global_Func::convert< - std::complex>(frac * Hexx(iw0, iw1)); + std::complex>(Hexx(iw0, iw1)); if (std::abs(HR_sparse) <= sparse_threshold) { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp index 691a0d7552..bd7dfa3e41 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp @@ -286,7 +286,6 @@ void OperatorEXX>::contributeHR() { RI_2D_Comm::add_HexxR( this->current_spin, - GlobalC::exx_info.info_global.hybrid_alpha, *this->Hexxd, *this->hR->get_paraV(), PARAM.globalv.npol, @@ -297,7 +296,6 @@ void OperatorEXX>::contributeHR() { RI_2D_Comm::add_HexxR( this->current_spin, - GlobalC::exx_info.info_global.hybrid_alpha, *this->Hexxc, *this->hR->get_paraV(), PARAM.globalv.npol, @@ -341,13 +339,11 @@ void OperatorEXX>::contributeHk(int ik) } } // cal H(k) from H(R) normally - if (GlobalC::exx_info.info_ri.real_number) { RI_2D_Comm::add_Hexx( ucell, this->kv, ik, - GlobalC::exx_info.info_global.hybrid_alpha, *this->Hexxd, *this->hR->get_paraV(), this->hsk->get_hk()); @@ -356,7 +352,6 @@ void OperatorEXX>::contributeHk(int ik) ucell, this->kv, ik, - GlobalC::exx_info.info_global.hybrid_alpha, *this->Hexxc, *this->hR->get_paraV(), this->hsk->get_hk()); diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp index 022d439fc5..f6d5618ff6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp @@ -282,8 +282,24 @@ void OperatorEXXPW::act_op(const int nbands, } // end of iq T* h_psi_nk = tmhpsi + n_iband * nbasis; - Real hybrid_alpha = GlobalC::exx_info.info_global.hybrid_alpha; - wfcpw->real_to_recip(ctx, h_psi_real, h_psi_nk, this->ik, true, hybrid_alpha); + Real coeff; + if (GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erfc) + { + coeff = std::stod(PARAM.inp.exx_hybrid_beta); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Hf) + { + coeff = std::stod(PARAM.inp.exx_hybrid_alpha); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erf) + { + const double hybrid_alpha = std::stod(PARAM.inp.exx_hybrid_alpha); + const double hybrid_beta = std::stod(PARAM.inp.exx_hybrid_beta); + if (std::abs(hybrid_alpha + hybrid_beta) > 1e-10) + ModuleBase::WARNING_QUIT("HSolverLIP", "For Erf kernal, exx_hybrid_alpha = - exx_hybrid_beta"); + coeff = hybrid_alpha; + } + wfcpw->real_to_recip(ctx, h_psi_real, h_psi_nk, this->ik, true, coeff); setmem_complex_op()(h_psi_real, 0, rhopw->nrxx); } diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp index ebdde9a1d2..b9c9af7aa2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp @@ -306,9 +306,24 @@ void Stress_PW::stress_exx(ModuleBase::matrix& sigma, sigma_ab_loc += density_recip2 * pot_local * (kqg_alpha * kqg_beta * pot_stress_local - delta_ab) ; } - - // 0.5 in the following line is caused by 2x in the pot - sigma(alpha, beta) -= GlobalC::exx_info.info_global.hybrid_alpha + double coeff; + if (GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erfc) + { + coeff = std::stod(PARAM.inp.exx_hybrid_beta); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Hf) + { + coeff = std::stod(PARAM.inp.exx_hybrid_alpha); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erf) + { + const double hybrid_alpha = std::stod(PARAM.inp.exx_hybrid_alpha); + const double hybrid_beta = std::stod(PARAM.inp.exx_hybrid_beta); + if (std::abs(hybrid_alpha + hybrid_beta) > 1e-10) + ModuleBase::WARNING_QUIT("HSolverLIP", "For Erf kernal, exx_hybrid_alpha = - exx_hybrid_beta"); + coeff = hybrid_alpha; + } + sigma(alpha, beta) -= coeff * 0.25 * sigma_ab_loc * wg(ik, nband) * wg(iq, mband) / nqs / p_kv->wk[ik]; } diff --git a/source/module_hsolver/hsolver_lcaopw.cpp b/source/module_hsolver/hsolver_lcaopw.cpp index 1ae571b366..8426ef0f75 100644 --- a/source/module_hsolver/hsolver_lcaopw.cpp +++ b/source/module_hsolver/hsolver_lcaopw.cpp @@ -45,6 +45,23 @@ void HSolverLIP::solve(hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt #ifdef __EXX auto& exx_lip = dynamic_cast*>(pHamilt)->exx_lip; auto add_exx_to_subspace_hamilt = [&ik, &exx_lip](T* hcc, const int naos) -> void { + double coeff; + if (GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erfc) + { + coeff = std::stod(PARAM.inp.exx_hybrid_beta); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Hf) + { + coeff = std::stod(PARAM.inp.exx_hybrid_alpha); + } + else if(GlobalC::exx_info.info_global.ccp_type == Conv_Coulomb_Pot_K::Ccp_Type::Erf) + { + const double hybrid_alpha = std::stod(PARAM.inp.exx_hybrid_alpha); + const double hybrid_beta = std::stod(PARAM.inp.exx_hybrid_beta); + if (std::abs(hybrid_alpha + hybrid_beta) > 1e-10) + ModuleBase::WARNING_QUIT("HSolverLIP", "For Erf kernal, exx_hybrid_alpha = - exx_hybrid_beta"); + coeff = hybrid_alpha; + } if (GlobalC::exx_info.info_global.cal_exx) { for (int n = 0; n < naos; ++n) @@ -52,7 +69,7 @@ void HSolverLIP::solve(hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt for (int m = 0; m < naos; ++m) { hcc[n * naos + m] - += (T)GlobalC::exx_info.info_global.hybrid_alpha * exx_lip.get_exx_matrix()[ik][m][n]; + += (T)coeff * exx_lip.get_exx_matrix()[ik][m][n]; } } } diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 00dc63e15a..da031fecb0 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -268,10 +268,11 @@ void Input_Conv::Convert() tolower); GlobalC::restart.folder = PARAM.globalv.global_readin_dir + "restart/"; ModuleBase::GlobalFunc::MAKE_DIR(GlobalC::restart.folder); - if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" - || dft_functional_lower == "hse" - || dft_functional_lower == "opt_orb" - || dft_functional_lower == "scan0") { + if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "hse" + || dft_functional_lower == "opt_orb" || dft_functional_lower == "scan0"|| dft_functional_lower == "lc_pbe" + || dft_functional_lower == "lc_wpbe" || dft_functional_lower == "lrc_wpbe"|| dft_functional_lower == "lrc_wpbeh" + || dft_functional_lower == "cam_pbeh") + { GlobalC::restart.info_save.save_charge = true; GlobalC::restart.info_save.save_H = true; } @@ -297,7 +298,12 @@ void Input_Conv::Convert() if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "hse" || dft_functional_lower == "opt_orb" - || dft_functional_lower == "scan0") { + || dft_functional_lower == "scan0" + || dft_functional_lower == "lc_pbe" + || dft_functional_lower == "lc_wpbe" + || dft_functional_lower == "lrc_wpbe" + || dft_functional_lower == "lrc_wpbeh" + || dft_functional_lower == "cam_pbeh") { GlobalC::restart.info_load.load_charge = true; GlobalC::restart.info_load.load_H = true; } @@ -307,7 +313,7 @@ void Input_Conv::Convert() { GlobalC::restart.info_load.load_charge = true; GlobalC::restart.info_load.load_H = true; - } + } else { GlobalC::restart.info_load.load_charge = true; } @@ -324,8 +330,14 @@ void Input_Conv::Convert() if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "scan0") { GlobalC::exx_info.info_global.cal_exx = true; - GlobalC::exx_info.info_global.ccp_type - = Conv_Coulomb_Pot_K::Ccp_Type::Hf; + if (PARAM.inp.exx_use_ewald) + { + GlobalC::exx_info.info_ri.use_ewald = true; + GlobalC::exx_info.info_ri.fq_type = Singular_Value::Fq_type(PARAM.inp.exx_fq_type); + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Ccp; + } + else + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; } else if (dft_functional_lower == "hse") { @@ -346,11 +358,6 @@ void Input_Conv::Convert() GlobalC::exx_info.info_global.cal_exx = true; GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; } - else if ( dft_functional_lower == "wp22" ) - { - GlobalC::exx_info.info_global.cal_exx = true; - GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erf; // use the error function erf(w|r-r'|), exx just has the long-range part - } else if ( dft_functional_lower == "cwp22" ) { GlobalC::exx_info.info_global.cal_exx = true; @@ -362,7 +369,25 @@ void Input_Conv::Convert() GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; } - else { + else if (dft_functional_lower == "lc_pbe" + || dft_functional_lower == "lc_wpbe" + || dft_functional_lower == "lrc_wpbe" + || dft_functional_lower == "lrc_wpbeh" + || dft_functional_lower == "cam_pbeh" + || dft_functional_lower == "wp22" ) + { + GlobalC::exx_info.info_global.cal_exx = true; + if (PARAM.inp.exx_use_ewald) + { + GlobalC::exx_info.info_ri.use_ewald = true; + GlobalC::exx_info.info_ri.fq_type = Singular_Value::Fq_type(PARAM.inp.exx_fq_type); + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Ccp; + } + else + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Cam; + } + else + { GlobalC::exx_info.info_global.cal_exx = false; } @@ -376,14 +401,16 @@ void Input_Conv::Convert() // EXX case, convert all EXX related variables // GlobalC::exx_info.info_global.cal_exx = true; GlobalC::exx_info.info_global.hybrid_alpha = std::stod(PARAM.inp.exx_hybrid_alpha); - XC_Functional::set_hybrid_alpha(std::stod(PARAM.inp.exx_hybrid_alpha)); - GlobalC::exx_info.info_global.hse_omega = PARAM.inp.exx_hse_omega; + GlobalC::exx_info.info_global.hybrid_beta = std::stod(PARAM.inp.exx_hybrid_beta); + XC_Functional::set_hybrid_param(std::stod(PARAM.inp.exx_hybrid_alpha), + std::stod(PARAM.inp.exx_hybrid_beta)); + GlobalC::exx_info.info_global.hse_omega = std::stod(PARAM.inp.exx_hse_omega); GlobalC::exx_info.info_global.separate_loop = PARAM.inp.exx_separate_loop; GlobalC::exx_info.info_global.hybrid_step = PARAM.inp.exx_hybrid_step; GlobalC::exx_info.info_global.mixing_beta_for_loop1 = PARAM.inp.exx_mixing_beta; - GlobalC::exx_info.info_global.exx_symmetry_realspace = PARAM.inp.exx_symmetry_realspace; GlobalC::exx_info.info_lip.lambda = PARAM.inp.exx_lambda; + GlobalC::exx_info.info_ri.Rcut_type = PARAM.inp.exx_spencer_type; GlobalC::exx_info.info_ri.real_number = std::stoi(PARAM.inp.exx_real_number); GlobalC::exx_info.info_ri.pca_threshold = PARAM.inp.exx_pca_threshold; GlobalC::exx_info.info_ri.C_threshold = PARAM.inp.exx_c_threshold; diff --git a/source/module_io/read_input_item_exx_dftu.cpp b/source/module_io/read_input_item_exx_dftu.cpp index 234de0ec28..c1357168d1 100644 --- a/source/module_io/read_input_item_exx_dftu.cpp +++ b/source/module_io/read_input_item_exx_dftu.cpp @@ -9,7 +9,7 @@ void ReadInput::item_exx() // EXX { Input_Item item("exx_hybrid_alpha"); - item.annotation = "fraction of Fock exchange in hybrid functionals"; + item.annotation = "fraction of Fock exchange in range-separated hybrid funtionals"; read_sync_string(input.exx_hybrid_alpha); item.reset_value = [](const Input_Item& item, Parameter& para) { @@ -18,22 +18,24 @@ void ReadInput::item_exx() std::string& dft_functional = para.input.dft_functional; std::string dft_functional_lower = dft_functional; std::transform(dft_functional.begin(), dft_functional.end(), dft_functional_lower.begin(), tolower); - if (dft_functional_lower == "hf") + if (dft_functional_lower == "hf" || + dft_functional_lower == "lc_pbe" || dft_functional_lower == "lc_wpbe" || + dft_functional_lower == "lrc_wpbe" || dft_functional_lower == "lrc_wpbeh" || + dft_functional_lower == "muller" || dft_functional_lower == "power" // added by jghan 2024-07-06 + || dft_functional_lower == "wp22" ) { para.input.exx_hybrid_alpha = "1"; } - else if (dft_functional_lower == "pbe0" || dft_functional_lower == "hse" - || dft_functional_lower == "scan0") + else if (dft_functional_lower == "pbe0" || dft_functional_lower == "scan0") { para.input.exx_hybrid_alpha = "0.25"; } - // added by jghan 2024-07-06 - else if (dft_functional_lower == "muller" || dft_functional_lower == "power" - || dft_functional_lower == "wp22" || dft_functional_lower == "cwp22") + + else if (dft_functional_lower == "b3lyp") { - para.input.exx_hybrid_alpha = "1"; + para.input.exx_hybrid_alpha = "0.2"; } - else if (dft_functional_lower == "b3lyp") + else if (dft_functional_lower == "cam_pbeh") { para.input.exx_hybrid_alpha = "0.2"; } @@ -53,10 +55,103 @@ void ReadInput::item_exx() }; this->add_item(item); } + { + Input_Item item("exx_fq_type"); + item.annotation = "auxiliary-function fq used in correction to V(q) at q->0"; + read_sync_int(input.exx_fq_type); + this->add_item(item); + } + { + Input_Item item("exx_use_ewald"); + item.annotation = "if 1, use Ewald method to construct V matrix"; + read_sync_bool(input.exx_use_ewald); + this->add_item(item); + } + { + Input_Item item("exx_spencer_type"); + item.annotation = "set Spencer scheme type"; + read_sync_int(input.exx_spencer_type); + this->add_item(item); + } + { + Input_Item item("exx_hybrid_beta"); + item.annotation = "fraction of Fock exchange in range-separated hybrid funtionals"; + read_sync_string(input.exx_hybrid_beta); + item.reset_value = [](const Input_Item& item, Parameter& para) { + if (para.input.exx_hybrid_beta == "default") + { + std::string& dft_functional = para.input.dft_functional; + std::string dft_functional_lower = dft_functional; + std::transform(dft_functional.begin(), dft_functional.end(), dft_functional_lower.begin(), tolower); + if (dft_functional_lower == "lc_pbe" || dft_functional_lower == "lc_wpbe" || + dft_functional_lower == "lrc_wpbe" || dft_functional_lower == "wp22" ) + { + para.input.exx_hybrid_beta = "-1"; + } + else if (dft_functional_lower == "lrc_wpbeh") + { + para.input.exx_hybrid_beta = "-0.8"; + } + else if (dft_functional_lower == "cam_pbeh") + { + para.input.exx_hybrid_beta = "0.8"; + } + else if (dft_functional_lower == "hse") + { + para.input.exx_hybrid_beta = "0.25"; + } + else if (dft_functional_lower == "cwp22") + { + para.input.exx_hybrid_beta = "1"; + } + else + { + para.input.exx_hybrid_beta = "0"; + } + } + }; + this->add_item(item); + } { Input_Item item("exx_hse_omega"); - item.annotation = "range-separation parameter in HSE functional"; - read_sync_double(input.exx_hse_omega); + item.annotation = "range-separation parameter in HSE/CAM/LR functional"; + read_sync_string(input.exx_hse_omega); + item.reset_value = [](const Input_Item& item, Parameter& para) { + if (para.input.exx_hse_omega == "default") + { + std::string& dft_functional = para.input.dft_functional; + std::string dft_functional_lower = dft_functional; + std::transform(dft_functional.begin(), dft_functional.end(), dft_functional_lower.begin(), tolower); + if (dft_functional_lower == "lc_pbe") + { + para.input.exx_hse_omega = "0.33"; + } + else if (dft_functional_lower == "lc_wpbe") + { + para.input.exx_hse_omega = "0.4"; + } + else if (dft_functional_lower == "lrc_wpbe") + { + para.input.exx_hse_omega = "0.3"; + } + else if (dft_functional_lower == "lrc_wpbeh") + { + para.input.exx_hse_omega = "0.2"; + } + else if (dft_functional_lower == "cam_pbeh") + { + para.input.exx_hse_omega = "0.7"; + } + else if (dft_functional_lower == "hse") + { + para.input.exx_hse_omega = "0.11"; + } + else + { + para.input.exx_hse_omega = "0"; + } + } + }; this->add_item(item); } { @@ -64,6 +159,12 @@ void ReadInput::item_exx() item.annotation = "if 1, a two-step method is employed, else it will " "start with a GGA-Loop, and then Hybrid-Loop"; read_sync_bool(input.exx_separate_loop); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.esolver_type == "tddft" && (para.input.exx_hybrid_alpha != "0" || para.input.exx_hybrid_beta != "0") && para.input.exx_separate_loop > 0) + { + ModuleBase::WARNING_QUIT("ReadInput", "For RT-TDDFT with hybrid functionals, only exx_separate_loop=0 is supported"); + } + }; this->add_item(item); } { diff --git a/source/module_io/test/read_input_ptest.cpp b/source/module_io/test/read_input_ptest.cpp index c818876380..b416e4cf5c 100644 --- a/source/module_io/test/read_input_ptest.cpp +++ b/source/module_io/test/read_input_ptest.cpp @@ -278,9 +278,13 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.vdw_cutoff_period[0], 3); EXPECT_EQ(param.inp.vdw_cutoff_period[1], 3); EXPECT_EQ(param.inp.vdw_cutoff_period[2], 3); - EXPECT_EQ(std::stod(param.inp.exx_hybrid_alpha), 0.25); + EXPECT_EQ(std::stod(param.inp.exx_hybrid_alpha), 0.0); + EXPECT_EQ(std::stod(param.inp.exx_hybrid_beta), 0.25); + EXPECT_EQ(param.inp.exx_use_ewald, 0); + EXPECT_EQ(param.inp.exx_spencer_type, 0); + EXPECT_EQ(param.inp.exx_fq_type, 1); EXPECT_EQ(param.inp.exx_real_number, "1"); - EXPECT_DOUBLE_EQ(param.inp.exx_hse_omega, 0.11); + EXPECT_DOUBLE_EQ(std::stod(param.inp.exx_hse_omega), 0.11); EXPECT_TRUE(param.inp.exx_separate_loop); EXPECT_EQ(param.inp.exx_hybrid_step, 100); EXPECT_DOUBLE_EQ(param.inp.exx_lambda, 0.3); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index ca85427f70..03f5112029 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -275,8 +275,12 @@ vdw_cutoff_period 3 3 3 #periods of periodic structure #Parameters (14.exx) exx_hybrid_alpha default # -exx_hse_omega 0.11 # +exx_hybrid_beta default # +exx_hse_omega default # exx_separate_loop 1 #0 or 1 +exx_use_ewald 0 +exx_spencer_type 0 +exx_fq_type 1 exx_hybrid_step 100 # exx_mixing_beta 1.0 # exx_lambda 0.3 # diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/module_io/test_serial/read_input_item_test.cpp index 910142391c..0a601c1b44 100644 --- a/source/module_io/test_serial/read_input_item_test.cpp +++ b/source/module_io/test_serial/read_input_item_test.cpp @@ -1302,7 +1302,7 @@ TEST_F(InputTest, Item_test2) param.input.exx_hybrid_alpha = "default"; param.input.dft_functional = "HSE"; it->second.reset_value(it->second, param); - EXPECT_EQ(param.input.exx_hybrid_alpha, "0.25"); + EXPECT_EQ(param.input.exx_hybrid_alpha, "0"); param.input.exx_hybrid_alpha = "default"; param.input.dft_functional = "none"; @@ -1315,6 +1315,80 @@ TEST_F(InputTest, Item_test2) output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("NOTICE")); } + { // exx_hybrid_beta + auto it = find_label("exx_hybrid_beta", readinput.input_lists); + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "lc_pbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "-1"); + + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "lc_wpbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "-1"); + + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "lrc_wpbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "-1"); + + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "lrc_wpbeh"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "-0.8"); + + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "cam_pbeh"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "0.8"); + + param.input.exx_hybrid_beta = "default"; + param.input.dft_functional = "hse"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "0.25"); + + param.input.exx_hybrid_beta= "default"; + param.input.dft_functional = "none"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hybrid_beta, "0"); + } + { // exx_hse_omega + auto it = find_label("exx_hse_omega", readinput.input_lists); + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "lc_pbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.33"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "lc_wpbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.4"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "lrc_wpbe"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.3"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "lrc_wpbeh"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.2"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "cam_pbeh"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.7"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "hse"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0.11"); + + param.input.exx_hse_omega = "default"; + param.input.dft_functional = "none"; + it->second.reset_value(it->second, param); + EXPECT_EQ(param.input.exx_hse_omega, "0"); + } { // exx_hybrid_step auto it = find_label("exx_hybrid_step", readinput.input_lists); param.input.exx_hybrid_step = -1; diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 9f146e6506..899a12edeb 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -192,8 +192,7 @@ namespace ModuleIO { for (int m = 0; m < naos; ++m) { - vexx_k_ao[n * naos + m] += (T)GlobalC::exx_info.info_global.hybrid_alpha - * exx_lip.get_exx_matrix()[ik][m][n]; + vexx_k_ao[n * naos + m] += exx_lip.get_exx_matrix()[ik][m][n]; } } std::vector vexx_k_mo = cVc(vexx_k_ao.data(), &(exx_lip.get_hvec()(ik, 0, 0)), naos, nbands); @@ -202,7 +201,7 @@ namespace ModuleIO // ======test======= // std::cout << "exx_energy from matrix:" << all_band_energy(ik, nbands, vexx_k_mo, wg) << std::endl; // std::cout << "exx_energy from orbitals: " << all_band_energy(ik, e_orb_exx.at(ik), wg) << std::endl; - // std::cout << "exx_energy from exx_lip: " << GlobalC::exx_info.info_global.hybrid_alpha * exx_lip.get_exx_energy() << std::endl; + // std::cout << "exx_energy from exx_lip: " << exx_lip.get_exx_energy() << std::endl; // ======test======= container::BlasConnector::axpy(nbands * nbands, 1.0, vexx_k_mo.data(), 1, vxc_tot_k_mo.data(), 1); } @@ -251,7 +250,7 @@ namespace ModuleIO // exx_by_orb += all_band_energy(ik, e_orb_exx[ik], wg); // exx_by_orb /= 2; // std::cout << "exx all-bands energy by orbital =" << exx_by_orb << std::endl; -// FPTYPE exx_from_lip = GlobalC::exx_info.info_global.hybrid_alpha * exx_lip.get_exx_energy(); +// FPTYPE exx_from_lip = exx_lip.get_exx_energy(); // std::cout << "exx all-bands energy from exx_lip =" << exx_from_lip << std::endl; // } // #endif diff --git a/source/module_io/write_vxc_r.hpp b/source/module_io/write_vxc_r.hpp index 2986648415..c672fc427d 100644 --- a/source/module_io/write_vxc_r.hpp +++ b/source/module_io/write_vxc_r.hpp @@ -157,8 +157,8 @@ const double sparse_thr=1e-10) if (GlobalC::exx_info.info_global.cal_exx) { GlobalC::exx_info.info_ri.real_number ? - RI_2D_Comm::add_HexxR(is, GlobalC::exx_info.info_global.hybrid_alpha, *Hexxd, *pv, ucell.get_npol(), vxcs_R_ao[is], &cell_nearest) : - RI_2D_Comm::add_HexxR(is, GlobalC::exx_info.info_global.hybrid_alpha, *Hexxc, *pv, ucell.get_npol(), vxcs_R_ao[is], &cell_nearest); + RI_2D_Comm::add_HexxR(is, *Hexxd, *pv, ucell.get_npol(), vxcs_R_ao[is], &cell_nearest) : + RI_2D_Comm::add_HexxR(is, *Hexxc, *pv, ucell.get_npol(), vxcs_R_ao[is], &cell_nearest); } #endif } diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index 88df295962..5a94f9549c 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -283,7 +283,7 @@ LR::ESolver_LR::ESolver_LR(ModuleESolver::ESolver_KS_LCAO&& ks_sol else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; } this->exx_lri = std::make_shared>(exx_info.info_ri); this->exx_lri->init(MPI_COMM_WORLD, ucell,this->kv, ks_sol.orb_); - this->exx_lri->cal_exx_ions(ucell,input.out_ri_cv); + this->exx_lri->cal_exx_ions(ucell, input.out_ri_cv); } } #endif @@ -461,7 +461,7 @@ LR::ESolver_LR::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; } this->exx_lri = std::make_shared>(exx_info.info_ri); this->exx_lri->init(MPI_COMM_WORLD, ucell,this->kv, orb); - this->exx_lri->cal_exx_ions(ucell,input.out_ri_cv); + this->exx_lri->cal_exx_ions(ucell, input.out_ri_cv); } // else #endif @@ -509,7 +509,6 @@ void LR::ESolver_LR::runner(UnitCell& ucell, const int istep) this->eig_ks, #ifdef __EXX this->exx_lri, - this->exx_info.info_global.hybrid_alpha, #endif this->gint_, this->pot, @@ -540,7 +539,6 @@ void LR::ESolver_LR::runner(UnitCell& ucell, const int istep) this->eig_ks, #ifdef __EXX this->exx_lri, - this->exx_info.info_global.hybrid_alpha, #endif this->gint_, this->pot[is], diff --git a/source/module_lr/hamilt_casida.h b/source/module_lr/hamilt_casida.h index 75c8ddd554..c65fd95645 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/module_lr/hamilt_casida.h @@ -30,7 +30,6 @@ namespace LR const ModuleBase::matrix& eig_ks, #ifdef __EXX std::weak_ptr> exx_lri_in, - const double& exx_alpha, #endif TGint* gint_in, std::weak_ptr pot_in, @@ -109,7 +108,6 @@ namespace LR // std::cout << "exx_alpha=" << exx_alpha << std::endl; // the default value of exx_alpha is 0.25 when dft_functional is pbe or hse hamilt::Operator* lr_exx = new OperatorLREXX(nspin, naos, nocc[0], nvirt[0], ucell_in, psi_ks_in, this->DM_trans, exx_lri_in, kv_in, pX_in[0], pc_in, pmat_in, - xc_kernel == "hf" ? 1.0 : exx_alpha, //alpha aims_nbasis); this->ops->add(lr_exx); } diff --git a/source/module_lr/hamilt_ulr.hpp b/source/module_lr/hamilt_ulr.hpp index 40e09b50f0..96fd262c1e 100644 --- a/source/module_lr/hamilt_ulr.hpp +++ b/source/module_lr/hamilt_ulr.hpp @@ -28,7 +28,6 @@ namespace LR const ModuleBase::matrix& eig_ks, #ifdef __EXX std::weak_ptr> exx_lri_in, - const double& exx_alpha, #endif TGint* gint_in, std::vector>& pot_in, @@ -62,8 +61,7 @@ namespace LR for (int is : {0, 1}) { this->ops[(is << 1) + is]->add(new OperatorLREXX(nspin, naos, nocc[is], nvirt[is], ucell_in, psi_ks_spin[is], - this->DM_trans, exx_lri_in, kv_in, pX_in[is], pc_in, pmat_in, - xc_kernel == "hf" ? 1.0 : exx_alpha)); + this->DM_trans, exx_lri_in, kv_in, pX_in[is], pc_in, pmat_in)); } } #endif diff --git a/source/module_lr/operator_casida/operator_lr_exx.cpp b/source/module_lr/operator_casida/operator_lr_exx.cpp index a701e319c9..3c12717785 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.cpp +++ b/source/module_lr/operator_casida/operator_lr_exx.cpp @@ -138,7 +138,7 @@ namespace LR const int xstart_bk = ik * pX.get_local_size(); this->cal_DM_onebase(io, iv, ik); //set Ds_onebase for all e-h pairs (not only on this processor) // LR_Util::print_CV(Ds_onebase, "Ds_onebase of occ " + std::to_string(io) + ", virtual " + std::to_string(iv) + " in OperatorLREXX", 1e-10); - const T& ene = 2 * alpha * //minus for exchange(but here plus is right, why?), 2 for Hartree to Ry + const T& ene = 2.0 * //minus for exchange(but here plus is right, why?), 2 for Hartree to Ry lri->exx_lri.post_2D.cal_energy(this->Ds_onebase, lri->Hexxs[0]); if (this->pX.in_this_processor(iv, io)) { diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/module_lr/operator_casida/operator_lr_exx.h index c02604ee86..4b7b34aabc 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.h +++ b/source/module_lr/operator_casida/operator_lr_exx.h @@ -30,11 +30,10 @@ namespace LR const Parallel_2D& pX_in, const Parallel_2D& pc_in, const Parallel_Orbitals& pmat_in, - const double& alpha = 1.0, const std::vector& aims_nbasis = {}) : nspin(nspin), naos(naos), nocc(nocc), nvirt(nvirt), nk(kv_in.get_nks() / nspin), psi_ks(psi_ks_in), DM_trans(DM_trans_in), exx_lri(exx_lri_in), kv(kv_in), - pX(pX_in), pc(pc_in), pmat(pmat_in), ucell(ucell_in), alpha(alpha), + pX(pX_in), pc(pc_in), pmat(pmat_in), ucell(ucell_in), aims_nbasis(aims_nbasis) { ModuleBase::TITLE("OperatorLREXX", "OperatorLREXX"); @@ -73,7 +72,6 @@ namespace LR const int nocc = 1; const int nvirt = 1; const int nk = 1; ///< number of k-points - const double alpha = 1.0; //(allow non-ref constant) const bool cal_dm_trans = false; const bool tdm_sym = false; ///< whether transition density matrix is symmetric const K_Vectors& kv; diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h index 8b264dfc69..c05cf624a8 100644 --- a/source/module_parameter/input_parameter.h +++ b/source/module_parameter/input_parameter.h @@ -519,43 +519,46 @@ struct Input_para // exx // Peize Lin add 2018-06-20 // ========================================================== - std::string exx_hybrid_alpha = "default"; ///< fraction of Fock exchange in hybrid functionals - double exx_hse_omega = 0.11; ///< range-separation parameter in HSE functional - bool exx_separate_loop = true; ///< if 1, a two-step method is employed, else it will start - ///< with a GGA-Loop, and then Hybrid-Loop - int exx_hybrid_step = 100; ///< the maximal electronic iteration number in - ///< the evaluation of Fock exchange - double exx_mixing_beta = 1.0; ///< mixing_beta for outer-loop when exx_separate_loop=1 - double exx_lambda = 0.3; ///< used to compensate for divergence points at G=0 in the - ///< evaluation of Fock exchange using lcao_in_pw method - std::string exx_real_number = "default"; ///< exx calculated in real or complex - double exx_pca_threshold = 0.0001; ///< threshold to screen on-site ABFs in exx - double exx_c_threshold = 0.0001; ///< threshold to screen C matrix in exx - double exx_v_threshold = 0.1; ///< threshold to screen C matrix in exx - double exx_dm_threshold = 0.0001; ///< threshold to screen density matrix in exx - double exx_schwarz_threshold = 0; ///< threshold to screen exx using Cauchy-Schwartz inequality - double exx_cauchy_threshold = 1e-07; ///< threshold to screen exx using Cauchy-Schwartz inequality - double exx_c_grad_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx - double exx_v_grad_threshold = 0.1; ///< threshold to screen nabla V matrix in exx - double exx_c_grad_r_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx - double exx_v_grad_r_threshold = 0.1; ///< threshold to screen nabla V matrix in exx - double exx_cauchy_force_threshold = 1e-07; ///< threshold to screen exx force using Cauchy-Schwartz - ///< inequality - double exx_cauchy_stress_threshold = 1e-07; ///< threshold to screen exx stress using Cauchy-Schwartz - ///< inequality - std::string exx_ccp_rmesh_times = "default"; ///< how many times larger the radial mesh required for - ///< calculating Columb potential is to that of atomic orbitals - std::string exx_distribute_type = "htime"; ///< distribute type (assuming default as no specific value - ///< provided) - int exx_opt_orb_lmax = 0; ///< the maximum l of the spherical Bessel functions for opt ABFs - double exx_opt_orb_ecut = 0.0; ///< the cut-off of plane wave expansion for opt ABFs - double exx_opt_orb_tolerence = 0.0; ///< the threshold when solving for the zeros of spherical Bessel - ///< functions for opt ABFs - bool exx_symmetry_realspace - = true; ///< whether to reduce the real-space sector in when using symmetry=1 in EXX calculation - double rpa_ccp_rmesh_times = 10.0; ///< how many times larger the radial mesh required for - ///< calculating Columb potential is to that of atomic orbitals - bool out_ri_cv = false; ///< Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + std::string exx_hybrid_alpha = "default"; ///< range-separation parameter in hybrid functionals + std::string exx_hse_omega = "default"; ///< screen parameter in hybrid functionals + std::string exx_hybrid_beta = "default"; ///< range-separation parameter in hybrid functionals + bool exx_use_ewald = false; ///< if 1, Ewald method is used for HF or CAM/LR hybrid functions + int exx_spencer_type = 0; ///< set Spencer scheme type + int exx_fq_type = 1; /// auxiliary-function fq used in correction to V(q) at q->0 + bool exx_separate_loop = true; ///< if 1, a two-step method is employed, else it will start + ///< with a GGA-Loop, and then Hybrid-Loop + int exx_hybrid_step = 100; ///< the maximal electronic iteration number in + ///< the evaluation of Fock exchange + double exx_mixing_beta = 1.0; ///< mixing_beta for outer-loop when exx_separate_loop=1 + double exx_lambda = 0.3; ///< used to compensate for divergence points at G=0 in the + ///< evaluation of Fock exchange using lcao_in_pw method + std::string exx_real_number = "default"; ///< exx calculated in real or complex + double exx_pca_threshold = 0.0001; ///< threshold to screen on-site ABFs in exx + double exx_c_threshold = 0.0001; ///< threshold to screen C matrix in exx + double exx_v_threshold = 0.1; ///< threshold to screen V matrix in exx + double exx_dm_threshold = 0.0001; ///< threshold to screen density matrix in exx + double exx_schwarz_threshold = 0; ///< threshold to screen exx using Cauchy-Schwartz inequality + double exx_cauchy_threshold = 1e-07; ///< threshold to screen exx using Cauchy-Schwartz inequality + double exx_c_grad_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx + double exx_v_grad_threshold = 0.1; ///< threshold to screen nabla V matrix in exx + double exx_c_grad_r_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx + double exx_v_grad_r_threshold = 0.1; ///< threshold to screen nabla V matrix in exx + double exx_cauchy_force_threshold = 1e-07; ///< threshold to screen exx force using Cauchy-Schwartz + ///< inequality + double exx_cauchy_stress_threshold = 1e-07; ///< threshold to screen exx stress using Cauchy-Schwartz + ///< inequality + std::string exx_ccp_rmesh_times = "default"; ///< how many times larger the radial mesh required for + ///< calculating Columb potential is to that of atomic orbitals + std::string exx_distribute_type = "htime"; ///< distribute type (assuming default as no specific value + ///< provided) + int exx_opt_orb_lmax = 0; ///< the maximum l of the spherical Bessel functions for opt ABFs + double exx_opt_orb_ecut = 0.0; ///< the cut-off of plane wave expansion for opt ABFs + double exx_opt_orb_tolerence = 0.0; ///< the threshold when solving for the zeros of spherical Bessel + ///< functions for opt ABFs + bool exx_symmetry_realspace = true; ///< whether to reduce the real-space sector in when using symmetry=1 in EXX calculation + double rpa_ccp_rmesh_times = 10.0; ///< how many times larger the radial mesh required for + ///< calculating Columb potential is to that of atomic orbitals + bool out_ri_cv = false; ///>> delta_R; for( std::size_t it=0; it!=abfs.size(); ++it ) { diff --git a/source/module_ri/CMakeLists.txt b/source/module_ri/CMakeLists.txt index a201cab1a3..6d665eee1e 100644 --- a/source/module_ri/CMakeLists.txt +++ b/source/module_ri/CMakeLists.txt @@ -9,6 +9,8 @@ if (ENABLE_LIBRI) RI_2D_Comm.cpp Mix_DMk_2D.cpp Mix_Matrix.cpp + gaussian_abfs.cpp + singular_value.cpp ) if(ENABLE_LCAO) diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index ae53393ee6..a9f35284ea 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -7,15 +7,15 @@ #define EXX_LRI_H #include "LRI_CV.h" -#include "module_hamilt_general/module_xc/exx_info.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "ewald_Vq.h" #include "module_base/matrix.h" -#include +#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "module_hamilt_general/module_xc/exx_info.h" -#include +#include #include -#include #include +#include #include #include "module_exx_symmetry/symmetry_rotation.h" @@ -25,8 +25,8 @@ template class RPA_LRI; - template - class Exx_LRI_Interface; +template +class Exx_LRI_Interface; namespace LR { @@ -49,7 +49,7 @@ class Exx_LRI using TatomR = std::array; // tmp public: - Exx_LRI(const Exx_Info::Exx_Info_RI& info_in) :info(info_in) {} + Exx_LRI(const Exx_Info::Exx_Info_RI& info_in) :info(info_in), evq(info) {} Exx_LRI operator=(const Exx_LRI&) = delete; Exx_LRI operator=(Exx_LRI&&); @@ -77,18 +77,21 @@ class Exx_LRI ModuleBase::matrix stress_exx; -private: - const Exx_Info::Exx_Info_RI &info; - MPI_Comm mpi_comm; - const K_Vectors *p_kv = nullptr; + private: + const Exx_Info::Exx_Info_RI& info; + MPI_Comm mpi_comm; + const K_Vectors* p_kv = nullptr; + ORB_gaunt_table MGT; std::vector orb_cutoff_; - std::vector>> lcaos; - std::vector>> abfs; - std::vector>> abfs_ccp; - - LRI_CV cv; - RI::Exx exx_lri; + std::vector>> lcaos; + std::vector>> abfs; + std::vector>> abfs_ccp; + std::vector>> abfs_ccp_sr; + LRI_CV cv; + LRI_CV sr_cv; + RI::Exx exx_lri; + Ewald_Vq evq; void post_process_Hexx( std::map>> &Hexxs_io ) const; double post_process_Eexx(const double& Eexx_in) const; diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 1094786230..7f5458324b 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -1,302 +1,389 @@ -//======================= -// AUTHOR : Peize Lin -#include "module_parameter/parameter.h" -// DATE : 2022-08-17 -//======================= - -#ifndef EXX_LRI_HPP -#define EXX_LRI_HPP - -#include "Exx_LRI.h" -#include "RI_2D_Comm.h" -#include "RI_Util.h" -#include "module_ri/exx_abfs-construct_orbs.h" -#include "module_ri/exx_abfs-io.h" -#include "module_ri/conv_coulomb_pot_k.h" -#include "module_base/tool_title.h" -#include "module_base/timer.h" -#include "module_ri/serialization_cereal.h" -#include "module_ri/Mix_DMk_2D.h" -#include "module_basis/module_ao/parallel_orbitals.h" - -#include -#include - -#include -#include - -template -void Exx_LRI::init(const MPI_Comm &mpi_comm_in, - const UnitCell &ucell, - const K_Vectors &kv_in, - const LCAO_Orbitals& orb) -{ - ModuleBase::TITLE("Exx_LRI","init"); - ModuleBase::timer::tick("Exx_LRI", "init"); - - this->mpi_comm = mpi_comm_in; - this->p_kv = &kv_in; - this->orb_cutoff_ = orb.cutoffs(); - - this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times ); - - const std::vector>> - abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); - if(this->info.files_abfs.empty()) - { this->abfs = abfs_same_atom;} - else - { this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); } - Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); - - const std::map ccp_parameter = RI_Util::get_ccp_parameter(this->info, ucell.omega, this->p_kv->get_nkstot_full()); - this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, ccp_parameter, this->info.ccp_rmesh_times); - - for( size_t T=0; T!=this->abfs.size(); ++T ) - { GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast(this->abfs[T].size())-1 ); } - - this->cv.set_orbitals( - ucell, - orb, - this->lcaos, this->abfs, this->abfs_ccp, - this->info.kmesh_times, this->info.ccp_rmesh_times ); - - ModuleBase::timer::tick("Exx_LRI", "init"); -} - -template -void Exx_LRI::cal_exx_ions(const UnitCell& ucell, - const bool write_cv) -{ - ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); - - // init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); - - // this->m_abfsabfs.init_radial_table(Rradial); - // this->m_abfslcaos_lcaos.init_radial_table(Rradial); - - std::vector atoms(ucell.nat); - for(int iat=0; iat atoms_pos; - for(int iat=0; iat latvec - = {RI_Util::Vector3_to_array3(ucell.a1), - RI_Util::Vector3_to_array3(ucell.a2), - RI_Util::Vector3_to_array3(ucell.a3)}; - const std::array period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; - - this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); - - // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. - const std::array period_Vs = LRI_CV_Tools::cal_latvec_range(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_); - const std::pair, std::vector>>>> - list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); - - std::map>> - Vs = this->cv.cal_Vs(ucell, - list_As_Vs.first, list_As_Vs.second[0], - {{"writable_Vws",true}}); - this->cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs); - if (write_cv && GlobalV::MY_RANK == 0) - { LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); } - this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); - - if(PARAM.inp.cal_force || PARAM.inp.cal_stress) - { - std::array>>,3> - dVs = this->cv.cal_dVs(ucell, - list_As_Vs.first, list_As_Vs.second[0], - {{"writable_dVws",true}}); - this->cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs); - this->exx_lri.set_dVs(std::move(dVs), this->info.V_grad_threshold); - if(PARAM.inp.cal_stress) - { - std::array>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(ucell,dVs); - this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold); - } - } - - const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell,orb_cutoff_); - const std::pair, std::vector>>>> - list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); - - std::pair>>, std::array>>,3>> - Cs_dCs = this->cv.cal_Cs_dCs( - ucell, - list_As_Cs.first, list_As_Cs.second[0], - {{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress}, - {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); - std::map>> &Cs = std::get<0>(Cs_dCs); - this->cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs); - if (write_cv && GlobalV::MY_RANK == 0) - { LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); } - this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); - - if(PARAM.inp.cal_force || PARAM.inp.cal_stress) - { - std::array>>,3> &dCs = std::get<1>(Cs_dCs); - this->cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs); - this->exx_lri.set_dCs(std::move(dCs), this->info.C_grad_threshold); - if(PARAM.inp.cal_stress) - { - std::array>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(ucell,dCs); - this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold); - } - } - ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); -} - -template -void Exx_LRI::cal_exx_elec(const std::vector>>>& Ds, - const UnitCell& ucell, - const Parallel_Orbitals& pv, - const ModuleSymmetry::Symmetry_rotation* p_symrot) -{ - ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); - - const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(ucell,pv); - - if(p_symrot) - { this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()); } - else - { this->exx_lri.set_symmetry(false, {}); } - - this->Hexxs.resize(PARAM.inp.nspin); - this->Eexx = 0; - for(int is=0; isexx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix); - this->exx_lri.cal_Hs({ "","",suffix }); - - if (!p_symrot) - { - this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first( - this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); - } - else - { - // reduce but not repeat - auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs); - // rotate locally without repeat - Hs_a2D = p_symrot->restore_HR(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_a2D); - // cal energy using full Hs without repeat - this->exx_lri.energy = this->exx_lri.post_2D.cal_energy( - this->exx_lri.post_2D.saves["Ds_" + suffix], - this->exx_lri.post_2D.set_tensors_map2(Hs_a2D)); - // get repeated full Hs for abacus - this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first( - this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is])); - } - this->Eexx += std::real(this->exx_lri.energy); - post_process_Hexx(this->Hexxs[is]); - } - this->Eexx = post_process_Eexx(this->Eexx); - this->exx_lri.set_symmetry(false, {}); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); -} - -template -void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const -{ - ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); - constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? - const std::function&)> - multiply_frac = [&frac](RI::Tensor &t) - { t = t*frac; }; - RI::Map_Operator::for_each( Hexxs_io, multiply_frac ); -} - -template -double Exx_LRI::post_process_Eexx(const double& Eexx_in) const -{ - ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); - const double SPIN_multiple = std::map{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin); // why? - const double frac = -SPIN_multiple; - return frac * Eexx_in; -} - -/* -post_process_old -{ - // D - const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? - DR *= SPIN_multiple.at(NSPIN); - - // H - HR *= -2; - - // E - const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? - energy *= SPIN_multiple.at(PARAM.inp.nspin); // ? - energy /= 2; // /2 for Ry -} -*/ - -template -void Exx_LRI::cal_exx_force(const int& nat) -{ - ModuleBase::TITLE("Exx_LRI","cal_exx_force"); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); - - this->force_exx.create(nat, Ndim); - for(int is=0; isexx_lri.cal_force({"","",std::to_string(is),"",""}); - for(std::size_t idim=0; idimexx_lri.force[idim]) { - this->force_exx(force_item.first, idim) += std::real(force_item.second); - } } - } - - const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why? - const double frac = -2 * SPIN_multiple; // why? - this->force_exx *= frac; - ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); -} - - -template -void Exx_LRI::cal_exx_stress(const double& omega, const double& lat0) -{ - ModuleBase::TITLE("Exx_LRI","cal_exx_stress"); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); - - this->stress_exx.create(Ndim, Ndim); - for(int is=0; isexx_lri.cal_stress({"","",std::to_string(is),"",""}); - for(std::size_t idim0=0; idim0stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1)); - } } - } - - const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why? - const double frac = 2 * SPIN_multiple / omega * lat0; // why? - this->stress_exx *= frac; - - ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); -} - -/* -template -std::vector> Exx_LRI::get_abfs_nchis() const -{ - std::vector> abfs_nchis; - for (const auto& abfs_T : this->abfs) - { - std::vector abfs_nchi_T; - for (const auto& abfs_L : abfs_T) - { abfs_nchi_T.push_back(abfs_L.size()); } - abfs_nchis.push_back(abfs_nchi_T); - } - return abfs_nchis; -} -*/ - -#endif +//======================= +// AUTHOR : Peize Lin +#include "module_parameter/parameter.h" +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_ri/Mix_DMk_2D.h" +#include "module_ri/conv_coulomb_pot_k.h" +#include "module_ri/exx_abfs-construct_orbs.h" +#include "module_ri/exx_abfs-io.h" +#include "module_ri/serialization_cereal.h" + +#include +#include +#include +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in, + const UnitCell &ucell, + const K_Vectors &kv_in, + const LCAO_Orbitals& orb) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = &kv_in; + this->orb_cutoff_ = orb.cutoffs(); + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times ); + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); + if(this->info.files_abfs.empty()) + { this->abfs = abfs_same_atom;} + else + { this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); } + Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); + + const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1; + const std::map ccp_parameter = RI_Util::get_ccp_parameter(this->info, ucell, this->p_kv, nspin0); + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, this->info.ccp_type, ccp_parameter, this->info.ccp_rmesh_times); + + for( size_t T=0; T!=this->abfs.size(); ++T ) + { GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast(this->abfs[T].size())-1 ); } + + this->cv.set_orbitals(ucell, + orb, + this->lcaos, + this->abfs, + this->abfs_ccp, + this->info.kmesh_times, + this->MGT, + true, + true); + + if (this->info.use_ewald) { + if (this->info.hybrid_beta) { + this->abfs_ccp_sr = Conv_Coulomb_Pot_K::cal_orbs_ccp( + this->abfs, + Conv_Coulomb_Pot_K::Ccp_Type::Erfc, + {{"hse_omega", this->info.hse_omega},{"hybrid_beta", -this->info.hybrid_beta}}, + this->info.ccp_rmesh_times); + this->sr_cv.set_orbitals(ucell, orb, + this->lcaos, + this->abfs, + this->abfs_ccp_sr, + this->info.kmesh_times, + this->MGT, + false, + false); + } + this->evq.init(ucell, orb, + this->mpi_comm, + this->p_kv, + this->lcaos, + this->abfs, + ccp_parameter, + this->MGT); + } + + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::cal_exx_ions(const UnitCell& ucell, const bool write_cv) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); + + // init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), + // atom_pairs_core_origin ); + + // this->m_abfsabfs.init_radial_table(Rradial); + // this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + atoms[iat] = iat; + std::map atoms_pos; + for (int iat = 0; iat < ucell.nat; ++iat) + atoms_pos[iat] = RI_Util::Vector3_to_array3( + ucell.atoms[ucell.iat2it[iat]] + .tau[ucell.iat2ia[iat]]); + const std::array latvec + = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period + = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); + + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_Vs = LRI_CV_Tools::cal_latvec_range(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_); + const std::pair, std::vector>>>> + list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + std::map>> Vs + = this->cv.cal_Vs(ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_Vws", true}}); + + this->cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs); + if (this->info.use_ewald) { + std::map>> Vs_sr; + if (this->info.hybrid_beta) { + Vs_sr = this->sr_cv.cal_Vs(ucell, list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_Vws", true}}); + this->sr_cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_sr); + } + this->evq.init_ions(ucell, period_Vs); + + double chi = this->evq.get_singular_chi(ucell, this->info.fq_type, 2.0); + std::map>> Vs_full + = this->evq.cal_Vs(ucell, chi, Vs); + Vs = this->info.hybrid_beta ? LRI_CV_Tools::minus(Vs_full, Vs_sr) + : Vs_full; + } + + if (write_cv && GlobalV::MY_RANK == 0) { LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); } + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + if (PARAM.inp.cal_force || PARAM.inp.cal_stress) { + std::map, Ndim>>> dVs + = this->cv.cal_dVs(ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_dVws", true}}); + this->cv.dVws = LRI_CV_Tools::get_dCVws(ucell, dVs); + + if (this->info.use_ewald) { + std::map, Ndim>>> + dVs_sr; + if (this->info.hybrid_beta) { + dVs_sr = this->sr_cv.cal_dVs(ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_dVws", true}}); + this->sr_cv.dVws = LRI_CV_Tools::get_dCVws(ucell, dVs_sr); + } + // const double chi = 1.0 / this->lambda; + // dVs = this->evq.cal_dVs(chi, dVs); + dVs = this->info.hybrid_beta ? LRI_CV_Tools::minus(dVs, dVs_sr) + : dVs; + } + + std::array>>, Ndim> + dVs_order = LRI_CV_Tools::change_order(std::move(dVs)); + + this->exx_lri.set_dVs(std::move(dVs_order), + this->info.V_grad_threshold); + if(PARAM.inp.cal_stress) + { + std::array>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(ucell, dVs_order); + this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold); + } + } + + const std::array period_Cs + = LRI_CV_Tools::cal_latvec_range(2, ucell,orb_cutoff_); + const std::pair< + std::vector, + std::vector>>>> + list_As_Cs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, + atoms, + period_Cs, + 2, + false); + + std::pair>>, + std::map, 3>>>> + Cs_dCs = this->cv.cal_Cs_dCs( + ucell, + list_As_Cs.first, + list_As_Cs.second[0], + {{"cal_dC", PARAM.inp.cal_force || PARAM.inp.cal_stress}, + {"writable_Cws", true}, + {"writable_dCws", true}, + {"writable_Vws", false}, + {"writable_dVws", false}}); + std::map>>& Cs = std::get<0>(Cs_dCs); + this->cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs); + if (write_cv && GlobalV::MY_RANK == 0) + { LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); } + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + + if (PARAM.inp.cal_force || PARAM.inp.cal_stress) { + std::map, 3>>>& dCs + = std::get<1>(Cs_dCs); + this->cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs); + std::array>>, Ndim> + dCs_order = LRI_CV_Tools::change_order(std::move(dCs)); + this->exx_lri.set_dCs(std::move(dCs_order), + this->info.C_grad_threshold); + if(PARAM.inp.cal_stress) + { + std::array>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(ucell,dCs_order); + this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold); + } + } + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); +} + +template +void Exx_LRI::cal_exx_elec(const std::vector>>>& Ds, + const UnitCell& ucell, + const Parallel_Orbitals& pv, + const ModuleSymmetry::Symmetry_rotation* p_symrot) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + const std::vector, std::set>> judge + = RI_2D_Comm::get_2D_judge(ucell,pv); + + if(p_symrot) + { this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()); } + else + { this->exx_lri.set_symmetry(false, {}); } + + this->Hexxs.resize(PARAM.inp.nspin); + this->Eexx = 0; + for(int is=0; isexx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix); + this->exx_lri.cal_Hs({ "","",suffix }); + + if (!p_symrot) + { + this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first( + this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + } + else + { + // reduce but not repeat + auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs); + // rotate locally without repeat + Hs_a2D = p_symrot->restore_HR(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_a2D); + // cal energy using full Hs without repeat + this->exx_lri.energy = this->exx_lri.post_2D.cal_energy( + this->exx_lri.post_2D.saves["Ds_" + suffix], + this->exx_lri.post_2D.set_tensors_map2(Hs_a2D)); + // get repeated full Hs for abacus + this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first( + this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is])); + } + this->Eexx += std::real(this->exx_lri.energy); + post_process_Hexx(this->Hexxs[is]); + } + this->Eexx = post_process_Eexx(this->Eexx); + this->exx_lri.set_symmetry(false, {}); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); +} + +template +void Exx_LRI::post_process_Hexx( + std::map>>& Hexxs_io) const { + ModuleBase::TITLE("Exx_LRI", "post_process_Hexx"); + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? + const std::function&)> multiply_frac + = [&frac](RI::Tensor& t) { t = t * frac; }; + RI::Map_Operator::for_each(Hexxs_io, multiply_frac); +} + +template +double Exx_LRI::post_process_Eexx(const double& Eexx_in) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); + const double SPIN_multiple = std::map{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin); // why? + const double frac = -SPIN_multiple; + return frac * Eexx_in; +} + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; +// ??? DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(PARAM.inp.nspin); // ? + energy /= 2; // /2 for Ry +} +*/ + +template +void Exx_LRI::cal_exx_force(const int& nat) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + + this->force_exx.create(nat, Ndim); + for(int is=0; isexx_lri.cal_force({"","",std::to_string(is),"",""}); + for(std::size_t idim=0; idimexx_lri.force[idim]) { + this->force_exx(force_item.first, idim) += std::real(force_item.second); + } } + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why? + const double frac = -2 * SPIN_multiple; // why? + this->force_exx *= frac; + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); +} + + +template +void Exx_LRI::cal_exx_stress(const double& omega, const double& lat0) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_stress"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); + + this->stress_exx.create(Ndim, Ndim); + for(int is=0; isexx_lri.cal_stress({"","",std::to_string(is),"",""}); + for(std::size_t idim0=0; idim0stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1)); + } } + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin); // why? + const double frac = 2 * SPIN_multiple / omega * lat0; // why? + this->stress_exx *= frac; + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); +} + +/* +template +std::vector> Exx_LRI::get_abfs_nchis() const +{ + std::vector> abfs_nchis; + for (const auto& abfs_T : this->abfs) + { + std::vector abfs_nchi_T; + for (const auto& abfs_L : abfs_T) + { abfs_nchi_T.push_back(abfs_L.size()); } + abfs_nchis.push_back(abfs_nchi_T); + } + return abfs_nchis; +} +*/ + +#endif diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp index 4268ac6e47..229f57ed6c 100644 --- a/source/module_ri/Exx_LRI_interface.hpp +++ b/source/module_ri/Exx_LRI_interface.hpp @@ -156,7 +156,10 @@ void Exx_LRI_Interface::exx_beforescf(const int istep, } else { - if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "PBE0" || ucell.atoms[0].ncpp.xc_func == "HSE") + if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "PBE0" || ucell.atoms[0].ncpp.xc_func == "HSE" || + ucell.atoms[0].ncpp.xc_func == "LC_PBE" || ucell.atoms[0].ncpp.xc_func == "LC_WPBE" || + ucell.atoms[0].ncpp.xc_func == "LRC_WPBEH" || ucell.atoms[0].ncpp.xc_func == "CAM_PBEH" + ) { XC_Functional::set_xc_type("pbe"); } @@ -281,7 +284,6 @@ void Exx_LRI_Interface::exx_hamilt2rho(elecstate::ElecState& elec, con } } Parallel_Common::bcast_double(this->exx_ptr->Eexx); - this->exx_ptr->Eexx /= GlobalC::exx_info.info_global.hybrid_alpha; } elec.set_exx(this->get_Eexx()); } diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index 99b52476ea..824696ca6a 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -6,130 +6,130 @@ #ifndef LRI_CV_H #define LRI_CV_H +#include +#include +#include + +#include +#include +#include + #include "Matrix_Orbs11.h" #include "Matrix_Orbs21.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" #include "module_base/abfs-vector3_order.h" #include "module_base/element_basis_index.h" +#include "module_basis/module_ao/ORB_atomic_lm.h" -#include -#include - -#include -#include -#include -#include - -template +template class LRI_CV { -private: - using TA = int; - using TC = std::array; - using TAC = std::pair; - using Tdata_real = RI::Global_Func::To_Real_t; - -public: - LRI_CV(); - ~LRI_CV(); - - void set_orbitals( - const UnitCell &ucell, - const LCAO_Orbitals& orb, - const std::vector>> &lcaos_in, - const std::vector>> &abfs_in, - const std::vector>> &abfs_ccp_in, - const double &kmesh_times, - const double &ccp_rmesh_times_in); - inline std::map>> - cal_Vs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags); // "writable_Vws" - inline std::array>>,3> - cal_dVs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags); // "writable_dVws" - std::pair>>, - std::array>>,3>> - cal_Cs_dCs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" - - size_t get_index_abfs_size(const size_t &iat){return this->index_abfs[iat].count_size; } - -private: - std::vector orb_cutoff_; - std::vector>> lcaos; - std::vector>> abfs; - std::vector>> abfs_ccp; - ModuleBase::Element_Basis_Index::IndexLNM index_lcaos; - ModuleBase::Element_Basis_Index::IndexLNM index_abfs; - double ccp_rmesh_times; - -public: - std::map,RI::Tensor>>> Vws; - std::map,RI::Tensor>>> Cws; - std::map,std::array,3>>>> dVws; - std::map,std::array,3>>>> dCws; -private: - pthread_rwlock_t rwlock_Vw; - pthread_rwlock_t rwlock_Cw; - pthread_rwlock_t rwlock_dVw; - pthread_rwlock_t rwlock_dCw; - - Matrix_Orbs11 m_abfs_abfs; - Matrix_Orbs21 m_abfslcaos_lcaos; - - template - using T_func_DPcal_data = std::function &R, - const std::map &flags)>; - template - std::map> - cal_datas( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags, - const double &rmesh_times, - const T_func_DPcal_data &func_DPcal_data); - - inline RI::Tensor - DPcal_V( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags); // "writable_Vws" - inline std::array,3> - DPcal_dV( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags); // "writable_dVws" - std::pair, std::array,3>> - DPcal_C_dC( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" - - template - To11 DPcal_o11( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const bool &flag_writable_o11ws, - pthread_rwlock_t &rwlock_o11, - std::map,To11>>> &o11ws, - const Tfunc &func_cal_o11); + private: + using TA = int; + using TC = std::array; + using TAC = std::pair; + using Tdata_real = RI::Global_Func::To_Real_t; + + public: + LRI_CV(); + ~LRI_CV(); + + void set_orbitals(const UnitCell &ucell, + const LCAO_Orbitals& orb, + const std::vector>>& lcaos_in, + const std::vector>>& abfs_in, + const std::vector>>& abfs_ccp_in, + const double& kmesh_times, + ORB_gaunt_table& MGT, + const bool& init_MGT, + const bool& init_C); + + inline std::map>> cal_Vs( + const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags); // "writable_Vws" + inline std::map, 3>>> cal_dVs( + const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags); // "writable_dVws" + std::pair>>, + std::map, 3>>>> + cal_Cs_dCs(const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& + flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" + + size_t get_index_abfs_size(const size_t& iat) + { + return this->index_abfs[iat].count_size; + } + + private: + std::vector>> lcaos; + std::vector>> abfs; + std::vector>> abfs_ccp; + ModuleBase::Element_Basis_Index::IndexLNM index_lcaos; + ModuleBase::Element_Basis_Index::IndexLNM index_abfs; + std::vector lcaos_rcut; + std::vector abfs_ccp_rcut; + + public: + std::map, RI::Tensor>>> Vws; + std::map, RI::Tensor>>> Cws; + std::map, std::array, 3>>>> dVws; + std::map, std::array, 3>>>> dCws; + + private: + pthread_rwlock_t rwlock_Vw; + pthread_rwlock_t rwlock_Cw; + pthread_rwlock_t rwlock_dVw; + pthread_rwlock_t rwlock_dCw; + + Matrix_Orbs11 m_abfs_abfs; + Matrix_Orbs21 m_abfslcaos_lcaos; + + template + using T_func_DPcal_data = std::function& R, + const std::map& flags)>; + using T_func_cal_Rcut = std::function; + template + std::map> cal_datas(const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags, + const T_func_cal_Rcut& func_cal_Rcut, + const T_func_DPcal_data& func_DPcal_data); + + inline double cal_V_Rcut(const int it0, const int it1); + inline double cal_C_Rcut(const int it0, const int it1); + + inline RI::Tensor DPcal_V(const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& flags); // "writable_Vws" + inline std::array, 3> DPcal_dV(const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& flags); // "writable_dVws" + std::pair, std::array, 3>> DPcal_C_dC( + const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& + flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" + + template + To11 DPcal_o11(const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const bool& flag_writable_o11ws, + pthread_rwlock_t& rwlock_o11, + std::map, To11>>>& o11ws, + const Tfunc& func_cal_o11); }; #include "LRI_CV.hpp" diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 2e4dc71e64..0ca6594d34 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -8,418 +8,541 @@ #include "LRI_CV.h" #include "LRI_CV_Tools.h" -#include "exx_abfs-abfs_index.h" #include "RI_Util.h" -#include "../module_base/tool_title.h" +#include "../module_ri/exx_abfs-construct_orbs.h" #include "../module_base/timer.h" +#include "../module_base/tool_title.h" +#include "../module_ri/exx_abfs-abfs_index.h" + #include "../module_hamilt_pw/hamilt_pwdft/global.h" #include -#include - -template -LRI_CV::LRI_CV() -{ - pthread_rwlock_init(&rwlock_Vw,NULL); - pthread_rwlock_init(&rwlock_Cw,NULL); - pthread_rwlock_init(&rwlock_dVw,NULL); - pthread_rwlock_init(&rwlock_dCw,NULL); +#include + +template +LRI_CV::LRI_CV() { + pthread_rwlock_init(&rwlock_Vw, NULL); + pthread_rwlock_init(&rwlock_Cw, NULL); + pthread_rwlock_init(&rwlock_dVw, NULL); + pthread_rwlock_init(&rwlock_dCw, NULL); } -template -LRI_CV::~LRI_CV() -{ - pthread_rwlock_destroy(&rwlock_Vw); - pthread_rwlock_destroy(&rwlock_Cw); - pthread_rwlock_destroy(&rwlock_dVw); - pthread_rwlock_destroy(&rwlock_dCw); +template +LRI_CV::~LRI_CV() { + pthread_rwlock_destroy(&rwlock_Vw); + pthread_rwlock_destroy(&rwlock_Cw); + pthread_rwlock_destroy(&rwlock_dVw); + pthread_rwlock_destroy(&rwlock_dCw); } - -template +template void LRI_CV::set_orbitals( const UnitCell &ucell, const LCAO_Orbitals& orb, - const std::vector>> &lcaos_in, - const std::vector>> &abfs_in, - const std::vector>> &abfs_ccp_in, - const double &kmesh_times, - const double &ccp_rmesh_times_in) -{ - ModuleBase::TITLE("LRI_CV", "set_orbitals"); - ModuleBase::timer::tick("LRI_CV", "set_orbitals"); - - this->orb_cutoff_ = orb.cutoffs(); - this->lcaos = lcaos_in; - this->abfs = abfs_in; - this->abfs_ccp = abfs_ccp_in; - this->ccp_rmesh_times = ccp_rmesh_times_in; - - const ModuleBase::Element_Basis_Index::Range - range_lcaos = Exx_Abfs::Abfs_Index::construct_range( lcaos ); - this->index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos ); - - const ModuleBase::Element_Basis_Index::Range - range_abfs = Exx_Abfs::Abfs_Index::construct_range( abfs ); - this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); - - this->m_abfs_abfs.init( 2, ucell,orb, kmesh_times, (1+this->ccp_rmesh_times)/2.0 ); - this->m_abfs_abfs.init_radial( this->abfs_ccp, this->abfs ); - this->m_abfs_abfs.init_radial_table(); - - this->m_abfslcaos_lcaos.init( 1, ucell , orb, kmesh_times, 1 ); - this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); - this->m_abfslcaos_lcaos.init_radial_table(); - - ModuleBase::timer::tick("LRI_CV", "set_orbitals"); + const std::vector>>& lcaos_in, + const std::vector>>& abfs_in, + const std::vector>>& + abfs_ccp_in, + const double& kmesh_times, + ORB_gaunt_table& MGT, + const bool& init_MGT, + const bool& init_C) { + ModuleBase::TITLE("LRI_CV", "set_orbitals"); + ModuleBase::timer::tick("LRI_CV", "set_orbitals"); + + this->lcaos = lcaos_in; + this->abfs = abfs_in; + this->abfs_ccp = abfs_ccp_in; + + this->lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->lcaos); + this->abfs_ccp_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->abfs_ccp); + const double lcaos_rmax = Exx_Abfs::Construct_Orbs::get_Rmax(this->lcaos); + const double abfs_ccp_rmax + = Exx_Abfs::Construct_Orbs::get_Rmax(this->abfs_ccp); + + const ModuleBase::Element_Basis_Index::Range range_lcaos + = Exx_Abfs::Abfs_Index::construct_range(lcaos); + this->index_lcaos + = ModuleBase::Element_Basis_Index::construct_index(range_lcaos); + + const ModuleBase::Element_Basis_Index::Range range_abfs + = Exx_Abfs::Abfs_Index::construct_range(abfs); + this->index_abfs + = ModuleBase::Element_Basis_Index::construct_index(range_abfs); + + // this->m_abfs_abfs.init( 2, kmesh_times, (1+this->ccp_rmesh_times)/2.0 ); + int Lmax_v = std::numeric_limits::min(); + this->m_abfs_abfs.init(2, ucell, orb, kmesh_times, lcaos_rmax + abfs_ccp_rmax, Lmax_v); + // this->m_abfslcaos_lcaos.init( 1, kmesh_times, 1 ); + int Lmax_c = std::numeric_limits::min(); + if (init_C) + this->m_abfslcaos_lcaos.init(1, ucell, orb, kmesh_times, lcaos_rmax, Lmax_c); + int Lmax = std::max(Lmax_v, Lmax_c); + + if (init_MGT) { + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + } + + this->m_abfs_abfs.init_radial(this->abfs_ccp, this->abfs, MGT); + this->m_abfs_abfs.init_radial_table(); + if (init_C) { + this->m_abfslcaos_lcaos.init_radial(this->abfs_ccp, + this->lcaos, + this->lcaos, + MGT); + this->m_abfslcaos_lcaos.init_radial_table(); + } + + ModuleBase::timer::tick("LRI_CV", "set_orbitals"); } +template +double LRI_CV::cal_V_Rcut(const int it0, const int it1) { + return this->abfs_ccp_rcut[it0] + this->lcaos_rcut[it1]; +} - -template template -auto LRI_CV::cal_datas( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags, - const double &rmesh_times, - const T_func_DPcal_data &func_DPcal_data) --> std::map> -{ - ModuleBase::TITLE("LRI_CV","cal_datas"); - ModuleBase::timer::tick("LRI_CV", "cal_datas"); - - std::map> Datas; - #pragma omp parallel - for(size_t i0=0; i0 tau0 = ucell.atoms[it0].tau[ia0]; - const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; - const double Rcut = std::min( - orb_cutoff_[it0] * rmesh_times + orb_cutoff_[it1], - orb_cutoff_[it1] * rmesh_times + orb_cutoff_[it0]); - const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); - if( R_delta.norm()*ucell.lat0 < Rcut ) - { - const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags); - // if(Data.norm(std::numeric_limits::max()) > threshold) - // { - #pragma omp critical(LRI_CV_cal_datas) - Datas[list_A0[i0]][list_A1[i1]] = Data; - // } - } - } - } - ModuleBase::timer::tick("LRI_CV", "cal_datas"); - return Datas; +template +double LRI_CV::cal_C_Rcut(const int it0, const int it1) { + return std::min(this->abfs_ccp_rcut[it0], this->lcaos_rcut[it0]) + + this->lcaos_rcut[it1]; } +template +template +auto LRI_CV::cal_datas(const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags, + const T_func_cal_Rcut& func_cal_Rcut, + const T_func_DPcal_data& func_DPcal_data) + -> std::map> { + ModuleBase::TITLE("LRI_CV", "cal_datas"); + ModuleBase::timer::tick("LRI_CV", "cal_datas"); + + std::map> Datas; +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) { + const TA iat0 = list_A0[i0]; + const TA iat1 = list_A1[i1].first; + const TC& cell1 = list_A1[i1].second; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const ModuleBase::Vector3 tau0 + = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 + = ucell.atoms[it1].tau[ia1]; + // const double Rcut = std::min( + // GlobalC::ORB.Phi[it0].getRcut() * rmesh_times + + // GlobalC::ORB.Phi[it1].getRcut(), + // GlobalC::ORB.Phi[it1].getRcut() + // * rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); + const double Rcut + = std::min(func_cal_Rcut(it0, it1), func_cal_Rcut(it1, it0)); + const Abfs::Vector3_Order R_delta + = -tau0 + tau1 + + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + if (R_delta.norm() * ucell.lat0 < Rcut) { + const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags); + // if(Data.norm(std::numeric_limits::max()) + //> threshold) + // { +#pragma omp critical(LRI_CV_cal_datas) + Datas[list_A0[i0]][list_A1[i1]] = Data; + // } + } + } + } + ModuleBase::timer::tick("LRI_CV", "cal_datas"); + return Datas; +} -template +template auto LRI_CV::cal_Vs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags) // + "writable_Vws" --> std::map>> -{ - ModuleBase::TITLE("LRI_CV","cal_Vs"); - const T_func_DPcal_data> - func_DPcal_V = std::bind( - &LRI_CV::DPcal_V, this, - std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); - return this->cal_datas(ucell,list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_V); + const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags) // + "writable_Vws" + -> std::map>> { + ModuleBase::TITLE("LRI_CV", "cal_Vs"); + + const T_func_DPcal_data> func_DPcal_V + = std::bind(&LRI_CV::DPcal_V, + this, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4); + const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV::cal_V_Rcut, + this, + std::placeholders::_1, + std::placeholders::_2); + return this->cal_datas(ucell, + list_A0, + list_A1, + flags, + func_cal_Rcut, + func_DPcal_V); } -template +template auto LRI_CV::cal_dVs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags) // + "writable_dVws" --> std::array>>,3> -{ - ModuleBase::TITLE("LRI_CV","cal_dVs"); - const T_func_DPcal_data,3>> - func_DPcal_dV = std::bind( - &LRI_CV::DPcal_dV, this, - std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); - return LRI_CV_Tools::change_order( - this->cal_datas(ucell,list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_dV)); + const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& flags) // + "writable_dVws" + -> std::map, 3>>> { + ModuleBase::TITLE("LRI_CV", "cal_dVs"); + const T_func_DPcal_data, 3>> func_DPcal_dV + = std::bind(&LRI_CV::DPcal_dV, + this, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4); + const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV::cal_V_Rcut, + this, + std::placeholders::_1, + std::placeholders::_2); + return this->cal_datas(ucell, + list_A0, + list_A1, + flags, + func_cal_Rcut, + func_DPcal_dV); } -template +template auto LRI_CV::cal_Cs_dCs( - const UnitCell &ucell, - const std::vector &list_A0, - const std::vector &list_A1, - const std::map &flags) // "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" --> std::pair>>, std::array>>,3>> -{ - ModuleBase::TITLE("LRI_CV","cal_Cs_dCs"); - const T_func_DPcal_data, std::array,3>>> - func_DPcal_C_dC = std::bind( - &LRI_CV::DPcal_C_dC, this, - std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); - std::map, std::array,3>>>> - Cs_dCs_tmp = this->cal_datas(ucell,list_A0, list_A1, flags, std::min(1.0,this->ccp_rmesh_times), func_DPcal_C_dC); - - std::map>> Cs; - std::array>>,3> dCs; - for(auto &Cs_dCs_A : Cs_dCs_tmp) - for(auto &Cs_dCs_B : Cs_dCs_A.second) - { - Cs[Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<0>(Cs_dCs_B.second)); - if(flags.at("cal_dC")) - for(int ix=0; ix<3; ++ix) - dCs[ix][Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<1>(Cs_dCs_B.second)[ix]); - } - return std::make_pair(Cs, dCs); + const UnitCell &ucell, + const std::vector& list_A0, + const std::vector& list_A1, + const std::map& + flags) // "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", + // "writable_dVws" + -> std::pair< + std::map>>, + std::map, 3>>>> { + ModuleBase::TITLE("LRI_CV", "cal_Cs_dCs"); + const T_func_DPcal_data< + std::pair, std::array, 3>>> + func_DPcal_C_dC = std::bind(&LRI_CV::DPcal_C_dC, + this, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4); + const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV::cal_C_Rcut, + this, + std::placeholders::_1, + std::placeholders::_2); + std::map, + std::array, 3>>>> + Cs_dCs_tmp = this->cal_datas(ucell, + list_A0, + list_A1, + flags, + func_cal_Rcut, + func_DPcal_C_dC); + + std::map>> Cs; + std::map, 3>>> dCs; + for (auto& Cs_dCs_A: Cs_dCs_tmp) + for (auto& Cs_dCs_B: Cs_dCs_A.second) { + Cs[Cs_dCs_A.first][Cs_dCs_B.first] + = std::move(std::get<0>(Cs_dCs_B.second)); + if (flags.at("cal_dC")) + dCs[Cs_dCs_A.first][Cs_dCs_B.first] + = std::move(std::get<1>(Cs_dCs_B.second)); + } + return std::make_pair(Cs, dCs); } - -template template +template +template To11 LRI_CV::DPcal_o11( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const bool &flag_writable_o11ws, - pthread_rwlock_t &rwlock_o11, - std::map,To11>>> &o11ws, - const Tfunc &func_cal_o11) -{ - const Abfs::Vector3_Order Rm = -R; - pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R); - pthread_rwlock_unlock(&rwlock_o11); - - if(LRI_CV_Tools::exist(o11_read)) - { - return o11_read; - } - else - { - pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_transform_read = RI::Global_Func::find(o11ws, it1, it0, Rm); - pthread_rwlock_unlock(&rwlock_o11); - - if(LRI_CV_Tools::exist(o11_transform_read)) - { - const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read); - if(flag_writable_o11ws) // such write may be deleted for memory saving with transform_Rm() every time - { - pthread_rwlock_wrlock(&rwlock_o11); - o11ws[it0][it1][R] = o11; - pthread_rwlock_unlock(&rwlock_o11); - } - return o11; - } - else - { - const To11 o11 = func_cal_o11( - it0, it1, ModuleBase::Vector3{0,0,0}, R, - this->index_abfs, this->index_abfs, - Matrix_Orbs11::Matrix_Order::AB); - if(flag_writable_o11ws) - { - pthread_rwlock_wrlock(&rwlock_o11); - o11ws[it0][it1][R] = o11; - pthread_rwlock_unlock(&rwlock_o11); - } - return o11; - } // end else (!exist(o11_transform_read)) - } // end else (!exist(o11_read)) + const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const bool& flag_writable_o11ws, + pthread_rwlock_t& rwlock_o11, + std::map, To11>>>& + o11ws, + const Tfunc& func_cal_o11) { + const Abfs::Vector3_Order Rm = -R; + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R); + pthread_rwlock_unlock(&rwlock_o11); + + if (LRI_CV_Tools::exist(o11_read)) { + return o11_read; + } else { + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_transform_read + = RI::Global_Func::find(o11ws, it1, it0, Rm); + pthread_rwlock_unlock(&rwlock_o11); + + if (LRI_CV_Tools::exist(o11_transform_read)) { + const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read); + if (flag_writable_o11ws) // such write may be deleted for memory + // saving with transform_Rm() every time + { + pthread_rwlock_wrlock(&rwlock_o11); + o11ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; + } else { + const To11 o11 = func_cal_o11(it0, + it1, + ModuleBase::Vector3{0, 0, 0}, + R, + this->index_abfs, + this->index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + if (flag_writable_o11ws) { + pthread_rwlock_wrlock(&rwlock_o11); + o11ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; + } // end else (!exist(o11_transform_read)) + } // end else (!exist(o11_read)) } -template -RI::Tensor -LRI_CV::DPcal_V( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags) // "writable_Vws" +template +RI::Tensor LRI_CV::DPcal_V( + const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& flags) // "writable_Vws" { - const auto cal_overlap_matrix = std::bind( - &Matrix_Orbs11::cal_overlap_matrix, - &this->m_abfs_abfs, - std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); - return this->DPcal_o11(it0, it1, R, flags.at("writable_Vws"), this->rwlock_Vw, this->Vws, cal_overlap_matrix); + const auto cal_overlap_matrix + = std::bind(&Matrix_Orbs11::cal_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + std::placeholders::_5, + std::placeholders::_6, + std::placeholders::_7); + return this->DPcal_o11(it0, + it1, + R, + flags.at("writable_Vws"), + this->rwlock_Vw, + this->Vws, + cal_overlap_matrix); } -template -std::array, 3> -LRI_CV::DPcal_dV( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags) // "writable_dVws" +template +std::array, 3> LRI_CV::DPcal_dV( + const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& flags) // "writable_dVws" { - if(ModuleBase::Vector3(0,0,0)==R) - { - assert(it0==it1); - const size_t size = this->index_abfs[it0].count_size; - const std::array, 3> dV = { RI::Tensor({size,size}), RI::Tensor({size,size}), RI::Tensor({size,size}) }; - if(flags.at("writable_dVws")) - { - pthread_rwlock_wrlock(&this->rwlock_dVw); - this->dVws[it0][it1][R] = dV; - pthread_rwlock_unlock(&this->rwlock_dVw); - } - return dV; - } - - const auto cal_grad_overlap_matrix = std::bind( - &Matrix_Orbs11::cal_grad_overlap_matrix, - &this->m_abfs_abfs, - std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); - return this->DPcal_o11(it0, it1, R, flags.at("writable_dVws"), this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix); + if (ModuleBase::Vector3(0, 0, 0) == R) { + assert(it0 == it1); + const size_t size = this->index_abfs[it0].count_size; + const std::array, 3> dV + = {RI::Tensor({size, size}), + RI::Tensor({size, size}), + RI::Tensor({size, size})}; + if (flags.at("writable_dVws")) { + pthread_rwlock_wrlock(&this->rwlock_dVw); + this->dVws[it0][it1][R] = dV; + pthread_rwlock_unlock(&this->rwlock_dVw); + } + return dV; + } + + const auto cal_grad_overlap_matrix + = std::bind(&Matrix_Orbs11::cal_grad_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + std::placeholders::_5, + std::placeholders::_6, + std::placeholders::_7); + return this->DPcal_o11(it0, + it1, + R, + flags.at("writable_dVws"), + this->rwlock_dVw, + this->dVws, + cal_grad_overlap_matrix); } - -template -std::pair, std::array,3>> -LRI_CV::DPcal_C_dC( - const int it0, - const int it1, - const Abfs::Vector3_Order &R, - const std::map &flags) // "cal_dC", "writable_Cws", "writable_dCws" + "writable_Vws", "writable_dVws" +template +std::pair, std::array, 3>> + LRI_CV::DPcal_C_dC( + const int it0, + const int it1, + const Abfs::Vector3_Order& R, + const std::map& + flags) // "cal_dC", "writable_Cws", "writable_dCws" + + // "writable_Vws", "writable_dVws" { - using namespace LRI_CV_Tools; - - const Abfs::Vector3_Order Rm = -R; - pthread_rwlock_rdlock(&this->rwlock_Cw); - const RI::Tensor C_read = RI::Global_Func::find(this->Cws, it0, it1, R); - pthread_rwlock_unlock(&this->rwlock_Cw); - pthread_rwlock_rdlock(&this->rwlock_dCw); - const std::array,3> dC_read = RI::Global_Func::find(this->dCws, it0, it1, R); - pthread_rwlock_unlock(&this->rwlock_dCw); - const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); - - if(!C_read.empty() && flag_finish_dC) - { - return std::make_pair(C_read, dC_read); - } - else - { - if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) - { - const RI::Tensor - A = this->m_abfslcaos_lcaos.template cal_overlap_matrix( - it0, it1, {0,0,0}, {0,0,0}, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B); - const RI::Tensor V = this->DPcal_V( it0, it0, {0,0,0}, {{"writable_Vws",true}}); - const RI::Tensor L = LRI_CV_Tools::cal_I(V); - - const RI::Tensor C = RI::Global_Func::convert(0.5) * LRI_CV_Tools::mul1(L,A); // Attention 0.5! - if(flags.at("writable_Cws")) - { - pthread_rwlock_wrlock(&this->rwlock_Cw); - this->Cws[it0][it1][{0,0,0}] = C; - pthread_rwlock_unlock(&this->rwlock_Cw); - } - - if(flag_finish_dC) - { - return std::make_pair(C, dC_read); - } - else - { - const RI::Shape_Vector sizes = {this->index_abfs[it0].count_size, - this->index_lcaos[it0].count_size, - this->index_lcaos[it0].count_size}; - const std::array,3> - dC({RI::Tensor({sizes}), RI::Tensor({sizes}), RI::Tensor({sizes})}); - if(flags.at("writable_dCws")) - { - pthread_rwlock_wrlock(&this->rwlock_dCw); - this->dCws[it0][it1][{0,0,0}] = dC; - pthread_rwlock_unlock(&this->rwlock_dCw); - } - return std::make_pair(C, dC); - } - } // end if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) - else - { - const std::vector> - A = {this->m_abfslcaos_lcaos.template cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B), - this->m_abfslcaos_lcaos.template cal_overlap_matrix( - it1, it0, {0,0,0}, Rm, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1BA2)}; - - const std::vector>> - V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}), - DPcal_V(it0, it1, R, flags)}, - {DPcal_V(it1, it0, Rm, flags), - DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}}; - - const std::vector>> - L = LRI_CV_Tools::cal_I(V); - - const std::vector> C = LRI_CV_Tools::mul2(L,A); - if(flags.at("writable_Cws")) - { - pthread_rwlock_wrlock(&this->rwlock_Cw); - this->Cws[it0][it1][R] = C[0]; - this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]); - pthread_rwlock_unlock(&this->rwlock_Cw); - } - - if(flag_finish_dC) - { - return std::make_pair(C[0], dC_read); - } - else - { - const std::vector,3>> - dA = {this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B), - LRI_CV_Tools::negative( - this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix( - it1, it0, {0,0,0}, Rm, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1BA2))}; - - const std::array,3> dV_01 = DPcal_dV(it0, it1, R, flags); - const std::array,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); - - std::array>,3> // dC = L*(dA-dV*C) - dC_tmp = LRI_CV_Tools::mul2( - L, - LRI_CV_Tools::change_order( LRI_CV_Tools::minus( - dA, - std::vector,3>>{ - LRI_CV_Tools::mul1(dV_01, C[1]), - LRI_CV_Tools::mul1(dV_10, C[0])}))); - const std::vector,3>> - dC = LRI_CV_Tools::change_order(std::move(dC_tmp)); - if(flags.at("writable_dCws")) - { - pthread_rwlock_wrlock(&this->rwlock_dCw); - this->dCws[it0][it1][R] = dC[0]; - this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative(LRI_CV_Tools::transpose12(dC[1])); - pthread_rwlock_unlock(&this->rwlock_dCw); - } - return std::make_pair(C[0], dC[0]); - } // end else (!flag_finish_dC) - } // end else ( (ModuleBase::Vector3(0,0,0)!=R) || (it0!=it1) ) - } // end else (!(C_read && flag_finish_dC)) + using namespace LRI_CV_Tools; + + const Abfs::Vector3_Order Rm = -R; + pthread_rwlock_rdlock(&this->rwlock_Cw); + const RI::Tensor C_read + = RI::Global_Func::find(this->Cws, it0, it1, R); + pthread_rwlock_unlock(&this->rwlock_Cw); + pthread_rwlock_rdlock(&this->rwlock_dCw); + const std::array, 3> dC_read + = RI::Global_Func::find(this->dCws, it0, it1, R); + pthread_rwlock_unlock(&this->rwlock_dCw); + const bool flag_finish_dC + = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); + + if (!C_read.empty() && flag_finish_dC) { + return std::make_pair(C_read, dC_read); + } else { + if ((ModuleBase::Vector3(0, 0, 0) == R) && (it0 == it1)) { + const RI::Tensor A + = this->m_abfslcaos_lcaos.template cal_overlap_matrix( + it0, + it1, + {0, 0, 0}, + {0, 0, 0}, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B); + const RI::Tensor V + = this->DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}}); + const RI::Tensor L = LRI_CV_Tools::cal_I(V); + + const RI::Tensor C + = RI::Global_Func::convert(0.5) + * LRI_CV_Tools::mul1(L, A); // Attention 0.5! + if (flags.at("writable_Cws")) { + pthread_rwlock_wrlock(&this->rwlock_Cw); + this->Cws[it0][it1][{0, 0, 0}] = C; + pthread_rwlock_unlock(&this->rwlock_Cw); + } + + if (flag_finish_dC) { + return std::make_pair(C, dC_read); + } else { + const RI::Shape_Vector sizes + = {this->index_abfs[it0].count_size, + this->index_lcaos[it0].count_size, + this->index_lcaos[it0].count_size}; + const std::array, 3> dC( + {RI::Tensor({sizes}), + RI::Tensor({sizes}), + RI::Tensor({sizes})}); + if (flags.at("writable_dCws")) { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][{0, 0, 0}] = dC; + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C, dC); + } + } // end if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) + else { + const std::vector> A + = {this->m_abfslcaos_lcaos.template cal_overlap_matrix( + it0, + it1, + {0, 0, 0}, + R, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + this->m_abfslcaos_lcaos.template cal_overlap_matrix( + it1, + it0, + {0, 0, 0}, + Rm, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2)}; + + const std::vector>> V + = {{DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}}), + DPcal_V(it0, it1, R, flags)}, + {DPcal_V(it1, it0, Rm, flags), + DPcal_V(it1, it1, {0, 0, 0}, {{"writable_Vws", true}})}}; + + const std::vector>> L + = LRI_CV_Tools::cal_I(V); + + const std::vector> C = LRI_CV_Tools::mul2(L, A); + if (flags.at("writable_Cws")) { + pthread_rwlock_wrlock(&this->rwlock_Cw); + this->Cws[it0][it1][R] = C[0]; + this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]); + pthread_rwlock_unlock(&this->rwlock_Cw); + } + + if (flag_finish_dC) { + return std::make_pair(C[0], dC_read); + } else { + const std::vector, 3>> dA + = {this->m_abfslcaos_lcaos + .template cal_grad_overlap_matrix( + it0, + it1, + {0, 0, 0}, + R, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + LRI_CV_Tools::negative( + this->m_abfslcaos_lcaos + .template cal_grad_overlap_matrix( + it1, + it0, + {0, 0, 0}, + Rm, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2))}; + + const std::array, 3> dV_01 + = DPcal_dV(it0, it1, R, flags); + const std::array, 3> dV_10 + = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); + + std::array>, + 3> // dC = L*(dA-dV*C) + dC_tmp = LRI_CV_Tools::mul2( + L, + LRI_CV_Tools::change_order(LRI_CV_Tools::minus( + dA, + std::vector, 3>>{ + LRI_CV_Tools::mul1(dV_01, C[1]), + LRI_CV_Tools::mul1(dV_10, C[0])}))); + const std::vector, 3>> dC + = LRI_CV_Tools::change_order(std::move(dC_tmp)); + if (flags.at("writable_dCws")) { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][R] = dC[0]; + this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative( + LRI_CV_Tools::transpose12(dC[1])); + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C[0], dC[0]); + } // end else (!flag_finish_dC) + } // end else ( (ModuleBase::Vector3(0,0,0)!=R) || (it0!=it1) ) + } // end else (!(C_read && flag_finish_dC)) } - #endif diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h index c97f502516..34633fc7ff 100644 --- a/source/module_ri/LRI_CV_Tools.h +++ b/source/module_ri/LRI_CV_Tools.h @@ -8,10 +8,15 @@ #include "module_base/abfs-vector3_order.h" -#include +#include "abfs.h" +#include "module_base/abfs-vector3_order.h" +#include "module_ri/abfs.h" -#include +#include +#include #include +#include +#include #include #include @@ -19,101 +24,236 @@ namespace LRI_CV_Tools { - template extern RI::Tensor cal_I( const RI::Tensor &m ); - template extern std::vector>> cal_I( const std::vector>> &ms ); - - template inline RI::Tensor transform_Rm(const RI::Tensor &V ); - template inline std::array,3> transform_Rm(const std::array,3> &dV); - - //template inline bool exist(const T &V); - - //template - //extern Treturn mul1(const T1 &t1, const T2 &t2); - //template - //extern Treturn mul2(const T1 &mat, const T2 &vec); - - template inline bool exist(const RI::Tensor &V); - template inline bool exist(const std::array &dV); - - template - extern RI::Tensor mul1(const RI::Tensor &t1, const RI::Tensor &t2); - template - extern std::array mul1(const std::array &t1, const T &t2); - - template - extern std::vector> mul2(const std::vector>> &mat, - const std::vector> &vec); - template - extern std::array mul2(const T1 &t1, const std::array &t2); - - //template - //std::array operator-(const std::array &v1, const std::array &v2); - //template - //std::vector operator-(const std::vector &v1, const std::vector &v2); - template - extern std::vector> minus( - const std::vector> &v1, - const std::vector> &v2); - - template - extern std::array negative(const std::array &v_in); - - //template T transpose12(const T &c_in); - template RI::Tensor transpose12(const RI::Tensor &c_in); - template std::array transpose12(const std::array &c_in); - - template - extern std::array,N> - change_order( - std::vector> &&ds_in); - template - std::vector> - change_order( - std::array,N> &&ds_in); - template - extern std::array>,N> - change_order( - std::vector>> &&ds_in); - template - extern std::array>,N> - change_order( - std::map>> && ds_in); - - template - extern std::array cal_latvec_range(const double &rcut_times, +template +extern RI::Tensor cal_I(const RI::Tensor& m); +template +extern std::vector>> cal_I(const std::vector>>& ms); + +template +inline RI::Tensor transform_Rm(const RI::Tensor& V); +template +inline std::array, 3> transform_Rm(const std::array, 3>& dV); + +// template inline bool exist(const T &V); + +// template +// extern Treturn mul1(const T1 &t1, const T2 &t2); +// template +// extern Treturn mul2(const T1 &mat, const T2 &vec); + +template +inline bool exist(const RI::Tensor& V); +template +inline bool exist(const std::array& dV); + +template +extern RI::Tensor mul1(const RI::Tensor& t1, const RI::Tensor& t2); +template +extern std::array mul1(const std::array& t1, const T& t2); + +template +extern std::vector> mul2(const std::vector>>& mat, + const std::vector>& vec); +template +extern std::array mul2(const T1& t1, const std::array& t2); +template +extern RI::Tensor mul2(const T& t1, const RI::Tensor& t2); +template +extern std::map> mul2(const T& t1, const std::map>& t2); + +// template +// std::array operator-(const std::array &v1, const std::array +// &v2); template std::vector operator-(const std::vector &v1, +// const std::vector &v2); +template +extern std::vector> minus(const std::vector>& v1, + const std::vector>& v2); +template +extern std::array>, N> minus( + std::array>, N>& v1, + std::array>, N>& v2); +template +inline std::map>> minus( + std::map>>& v1, + std::map>>& v2); +template +extern std::map> minus(std::map>& v1, + std::map>& v2); + +template +extern std::array negative(const std::array& v_in); + +// template T transpose12(const T &c_in); +template +RI::Tensor transpose12(const RI::Tensor& c_in); +template +std::array transpose12(const std::array& c_in); + +template +extern std::array, N> change_order(std::vector>&& ds_in); +template +std::vector> change_order(std::array, N>&& ds_in); +template +extern std::array>, N> change_order(std::vector>>&& ds_in); +template +extern std::array>, N> change_order( + std::map>>&& ds_in); +template +extern std::map>> change_order( + std::array>, N>&& ds_in); + +template +extern std::array cal_latvec_range(const double& rcut_times, const UnitCell &ucell, const std::vector& orb_cutoff); - template - extern std::map,RI::Tensor>>> - get_CVws( +template +extern std::map, RI::Tensor>>> get_CVws( const UnitCell &ucell, - const std::map>,RI::Tensor>> &CVs); - template - extern std::map,std::array,3>>>> - get_dCVws( + const std::map>, RI::Tensor>>& CVs); +template +extern std::map, std::array, 3>>>> get_dCVws( const UnitCell &ucell, - const std::array>,RI::Tensor>>,3> &dCVs); - - template - extern std::array,RI::Tensor>>,3>,3> - cal_dMRs( + const std::map>, std::array, 3>>>& dCVs); +template +extern std::array, RI::Tensor>>, 3>, 3> cal_dMRs( const UnitCell &ucell, - const std::array,RI::Tensor>>,3> &dMs); - - using TC = std::array; - using TAC = std::pair; - template - using TLRI = std::map>>; - template - TLRI read_Cs_ao(const std::string& file_path, const double& threshold = 1e-10); - template - void write_Cs_ao(const TLRI& Vs, const std::string& file_path); - template - TLRI read_Vs_abf(const std::string& file_path, const double& threshold = 1e-10); - template - void write_Vs_abf(const TLRI& Vs, const std::string& file_path); -} + const std::array, RI::Tensor>>, 3>& dMs); + +using TC = std::array; +using TAC = std::pair; +template +using TLRI = std::map>>; +template +TLRI read_Cs_ao(const std::string& file_path, const double& threshold = 1e-10); +template +void write_Cs_ao(const TLRI& Vs, const std::string& file_path); +template +TLRI read_Vs_abf(const std::string& file_path, const double& threshold = 1e-10); +template +void write_Vs_abf(const TLRI& Vs, const std::string& file_path); + +template +struct is_std_array : std::false_type +{ +}; +template +struct is_std_array> : std::true_type +{ +}; +template +struct is_tensor : std::false_type +{ +}; +template +struct is_tensor> : std::true_type +{ +}; + +template +struct TinType; + +template +struct TinType> +{ + using type = T; +}; + +template +struct TinType, N>> +{ + using type = T; +}; + +template ::value>> +inline void init_elem(Tdata& data, const size_t ndim0, const size_t ndim1) +{ + data = Tdata({ndim0, ndim1}); +}; +template +extern void init_elem(std::array, N>& data, const size_t ndim0, const size_t ndim1); + +template ::value && !is_tensor::value>> +inline void add_elem(Tdata& data, const Tdata& val, const Tdata& frac) +{ + data += frac * val; +}; +template +extern void add_elem(std::array& data, const T& val, const T& frac); +template ::value>> +inline void add_elem(const Tdata& data, + const int lmp, + const int lmq, + const typename TinType::type& val, + const typename TinType::type& frac) +{ + data(lmp, lmq) += frac * val; +}; +template +extern void add_elem(std::array, N>& data, + const int lmp, + const int lmq, + const std::array& val, + const T& frac); +template ::value>> +inline void add_elem(Tdata& data, + const int lmp0, + const int lmq0, + const Tdata& val, + const int lmp1, + const int lmq1, + const typename TinType::type& frac) +{ + data(lmp0, lmq0) += frac * val(lmp1, lmq1); +}; +template +extern void add_elem(std::array, N>& data, + const int lmp0, + const int lmq0, + const std::array, N>& val, + const int lmp1, + const int lmq1, + const T& frac); + +template +inline RI::Tensor convert(RI::Tensor&& data); +template +extern std::array, N> convert(std::array, N>&& data); + +// template +// typename std::enable_if::value, T>::type +// inline check_zero(T value) { +// return (std::abs(value) < 1e-8) ? static_cast(0) : value; +// } + +// template +// typename std::enable_if::value, T>::type +// inline check_zero(const T& value) { +// using RealType = typename T::value_type; +// RealType real_part = std::real(value); +// RealType imag_part = std::imag(value); + +// real_part = (std::abs(real_part) < 1e-8) ? 0 : real_part; +// imag_part = (std::abs(imag_part) < 1e-8) ? 0 : imag_part; + +// return std::complex(real_part, imag_part); +// } + +// template +// extern RI::Tensor check_zero(RI::Tensor&& data); +// template +// extern std::array, N> check_zero(std::array, N>&& data); + +template +struct plus +{ + T operator()(const T& lhs, const T& rhs) const + { + using namespace RI::Array_Operator; + return lhs + rhs; + } +}; +} // namespace LRI_CV_Tools #include "LRI_CV_Tools.hpp" #include "write_ri_cv.hpp" diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 39087e6641..cfb6bbfbd5 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -6,251 +6,309 @@ #ifndef LRI_CV_TOOLS_HPP #define LRI_CV_TOOLS_HPP -#include "LRI_CV_Tools.h" -#include "Inverse_Matrix.h" #include "../module_base/mathzone.h" +#include "Inverse_Matrix.h" +#include "LRI_CV_Tools.h" +#include "RI_Util.h" + +#include +#include #include "../module_hamilt_pw/hamilt_pwdft/global.h" -template -RI::Tensor -LRI_CV_Tools::cal_I( const RI::Tensor &m ) -{ - Inverse_Matrix I; - I.input(m); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output(); +template +RI::Tensor LRI_CV_Tools::cal_I(const RI::Tensor& m) { + Inverse_Matrix I; + I.input(m); + I.cal_inverse(Inverse_Matrix::Method::potrf); + return I.output(); } -template +template std::vector>> -LRI_CV_Tools::cal_I( const std::vector>> &ms ) -{ - Inverse_Matrix I; - I.input(ms); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); + LRI_CV_Tools::cal_I(const std::vector>>& ms) { + Inverse_Matrix I; + I.input(ms); + I.cal_inverse(Inverse_Matrix::Method::potrf); + return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, + {ms[0][0].shape[1], ms[0][1].shape[1]}); } - - -template -RI::Tensor LRI_CV_Tools::transform_Rm(const RI::Tensor &V) -{ - return V.transpose(); +template +RI::Tensor LRI_CV_Tools::transform_Rm(const RI::Tensor& V) { + return V.transpose(); } -template -std::array,3> LRI_CV_Tools::transform_Rm(const std::array,3> &dV) -{ - return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; +template +std::array, 3> + LRI_CV_Tools::transform_Rm(const std::array, 3>& dV) { + return std::array, 3>{-dV[0].transpose(), + -dV[1].transpose(), + -dV[2].transpose()}; } -template -bool LRI_CV_Tools::exist(const RI::Tensor &V) -{ - return !V.empty(); +template +bool LRI_CV_Tools::exist(const RI::Tensor& V) { + return !V.empty(); } -template -bool LRI_CV_Tools::exist(const std::array &dV) -{ - for(size_t i=0; i<3; ++i) - { - if(!dV[i].empty()) - return true; - } - return false; +template +bool LRI_CV_Tools::exist(const std::array& dV) { + for (size_t i = 0; i < 3; ++i) + if (!dV[i].empty()) + return true; + return false; } - -template -RI::Tensor LRI_CV_Tools::mul1( - const RI::Tensor &t1, - const RI::Tensor &t2) -{ - const size_t sa0=t1.shape[0], sa1=t2.shape[0], sl0=t2.shape[1], sl1=t2.shape[2]; - return (t1 * t2.reshape({sa1,sl0*sl1})).reshape({sa0,sl0,sl1}); +template +RI::Tensor LRI_CV_Tools::mul1(const RI::Tensor& t1, + const RI::Tensor& t2) { + const size_t sa0 = t1.shape[0], sa1 = t2.shape[0], sl0 = t2.shape[1], + sl1 = t2.shape[2]; + return (t1 * t2.reshape({sa1, sl0 * sl1})).reshape({sa0, sl0, sl1}); } -template -std::array LRI_CV_Tools::mul1( - const std::array &t1, - const T &t2) -{ - return std::array{ - mul1(t1[0],t2), mul1(t1[1],t2), mul1(t1[2],t2) }; +template +std::array LRI_CV_Tools::mul1(const std::array& t1, const T& t2) { + return std::array{mul1(t1[0], t2), mul1(t1[1], t2), mul1(t1[2], t2)}; } /* template std::array LRI_CV_Tools::mul1( - const T &t1, - const std::array &t2) + const T &t1, + const std::array &t2) { - return std::array{ - mul1(t1,t2[0]), mul1(t1,t2[1]), mul1(t1,t2[2]) }; + return std::array{ + mul1(t1,t2[0]), mul1(t1,t2[1]), mul1(t1,t2[2]) }; } */ -template -std::vector> LRI_CV_Tools::mul2( - const std::vector>> &mat, - const std::vector> &vec) -{ - const size_t sa0=vec[0].shape[0], sa1=vec[1].shape[0], sl0=vec[0].shape[1], sl1=vec[0].shape[2]; - const RI::Tensor vec0=vec[0].reshape({sa0,sl0*sl1}), vec1=vec[1].reshape({sa1,sl0*sl1}); - return std::vector> - {( mat[0][0]*vec0 + mat[0][1]*vec1 ).reshape({sa0,sl0,sl1}), - ( mat[1][0]*vec0 + mat[1][1]*vec1 ).reshape({sa1,sl0,sl1})}; +template +std::vector> + LRI_CV_Tools::mul2(const std::vector>>& mat, + const std::vector>& vec) { + const size_t sa0 = vec[0].shape[0], sa1 = vec[1].shape[0], + sl0 = vec[0].shape[1], sl1 = vec[0].shape[2]; + const RI::Tensor vec0 = vec[0].reshape({sa0, sl0 * sl1}), + vec1 = vec[1].reshape({sa1, sl0 * sl1}); + return std::vector>{ + (mat[0][0] * vec0 + mat[0][1] * vec1).reshape({sa0, sl0, sl1}), + (mat[1][0] * vec0 + mat[1][1] * vec1).reshape({sa1, sl0, sl1})}; } /* template std::array LRI_CV_Tools::mul2( - const std::array &t1, - const T2 &t2) + const std::array &t1, + const T2 &t2) { - return std::array{ - mul2(t1[0],t2), mul2(t1[1],t2), mul2(t1[2],t2) }; + return std::array{ + mul2(t1[0],t2), mul2(t1[1],t2), mul2(t1[2],t2) }; } */ -template -std::array LRI_CV_Tools::mul2( - const T1 &t1, - const std::array &t2) -{ - return std::array{ - mul2(t1,t2[0]), mul2(t1,t2[1]), mul2(t1,t2[2]) }; +template +std::array LRI_CV_Tools::mul2(const T1& t1, + const std::array& t2) { + return std::array{mul2(t1, t2[0]), mul2(t1, t2[1]), mul2(t1, t2[2])}; +} + +template +RI::Tensor LRI_CV_Tools::mul2(const T& t1, const RI::Tensor& t2) { + return t1 * t2; +} + +template +std::map> + LRI_CV_Tools::mul2(const T& t1, + const std::map>& t2) { + std::map> res; + for (const auto& outerPair: t2) { + const TkeyA keyA = outerPair.first; + const std::map& innerMap = outerPair.second; + std::map newInnerMap; + + for (const auto& innerPair: innerMap) { + const TkeyB keyB = innerPair.first; + const Tvalue value = innerPair.second; + newInnerMap[keyB] = mul2(t1, value); + } + + res[keyA] = newInnerMap; + } + + return res; } /* template -std::array LRI_CV_Tools::operator-(const std::array &v1, const std::array &v2) +std::array LRI_CV_Tools::operator-(const std::array &v1, const +std::array &v2) { - std::array v; - for(std::size_t i=0; i v; + for(std::size_t i=0; i -std::vector LRI_CV_Tools::operator-(const std::vector &v1, const std::vector &v2) +std::vector LRI_CV_Tools::operator-(const std::vector &v1, const +std::vector &v2) { - assert(v1.size()==v2.size()); - std::vector v(v1.size()); - for(std::size_t i=0; i v(v1.size()); + for(std::size_t i=0; i -std::vector> LRI_CV_Tools::minus( - const std::vector> &v1, - const std::vector> &v2) -{ - assert(v1.size()==v2.size()); - std::vector> v(v1.size()); - for(std::size_t i=0; i +std::vector> + LRI_CV_Tools::minus(const std::vector>& v1, + const std::vector>& v2) { + assert(v1.size() == v2.size()); + std::vector> v(v1.size()); + for (std::size_t i = 0; i < v.size(); ++i) + for (std::size_t j = 0; j < N; ++j) + v[i][j] = v1[i][j] - v2[i][j]; + return v; } +template +std::map>> LRI_CV_Tools::minus( + std::map>>& v1, + std::map>>& v2) { + std::array>, N> v1_order + = change_order(std::move(v1)); + std::array>, N> v2_order + = change_order(std::move(v2)); + auto dv = minus(v1_order, v2_order); + return change_order(std::move(dv)); +} -template -std::array LRI_CV_Tools::negative(const std::array &v_in) -{ - std::array v_out; - for(std::size_t i=0; i +std::array>, N> LRI_CV_Tools::minus( + std::array>, N>& v1, + std::array>, N>& v2) { + std::array>, N> dv; + for (size_t i = 0; i != N; ++i) + dv[i] = minus(v1[i], v2[i]); + return dv; } +template +std::map> + LRI_CV_Tools::minus(std::map>& v1, + std::map>& v2) { + assert(v1.size() == v2.size()); + using namespace RI::Map_Operator; + using namespace RI::Array_Operator; -template -RI::Tensor LRI_CV_Tools::transpose12(const RI::Tensor &c_in) -{ - RI::Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); - for(size_t i0=0; i0> dv; + auto it1 = v1.begin(); + auto it2 = v2.begin(); + while (it1 != v1.end() && it2 != v2.end()) { + assert(it1->first == it2->first); + const TkeyA& keyA = it1->first; + const std::map& map1 = it1->second; + const std::map& map2 = it2->second; + dv[keyA] = map1 - map2; + ++it1; + ++it2; + } + return dv; } -template -std::array LRI_CV_Tools::transpose12(const std::array &c_in) -{ - std::array c_out; - for(size_t i=0; i +std::array LRI_CV_Tools::negative(const std::array& v_in) { + std::array v_out; + for (std::size_t i = 0; i < N; ++i) + v_out[i] = -v_in[i]; + return v_out; } +template +RI::Tensor LRI_CV_Tools::transpose12(const RI::Tensor& c_in) { + RI::Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); + for (size_t i0 = 0; i0 < c_in.shape[0]; ++i0) + for (size_t i1 = 0; i1 < c_in.shape[1]; ++i1) + for (size_t i2 = 0; i2 < c_in.shape[2]; ++i2) + c_out(i0, i2, i1) = c_in(i0, i1, i2); + return c_out; +} -template -std::array,N> -LRI_CV_Tools::change_order(std::vector> &&ds_in) -{ - std::array,N> ds; - for(int ix=0; ix +std::array LRI_CV_Tools::transpose12(const std::array& c_in) { + std::array c_out; + for (size_t i = 0; i < N; ++i) + c_out[i] = transpose12(c_in[i]); + return c_out; } -template -std::vector> -LRI_CV_Tools::change_order(std::array,N> &&ds_in) -{ - std::vector> ds(ds_in[0].size()); - for(int ix=0; ix +std::array, N> + LRI_CV_Tools::change_order(std::vector>&& ds_in) { + std::array, N> ds; + for (int ix = 0; ix < N; ++ix) { + ds[ix].resize(ds_in.size()); + for (int iv = 0; iv < ds_in.size(); ++iv) + ds[ix][iv] = std::move(ds_in[iv][ix]); + } + return ds; } -template -std::array>,N> -LRI_CV_Tools::change_order(std::vector>> &&ds_in) -{ - std::array>,N> ds; - for(int ix=0; ix +std::vector> + LRI_CV_Tools::change_order(std::array, N>&& ds_in) { + std::vector> ds(ds_in[0].size()); + for (int ix = 0; ix < N; ++ix) { + assert(ds.size() == ds_in[ix].size()); + for (int iv = 0; iv < ds.size(); ++iv) + ds[iv][ix] = std::move(ds_in[ix][iv]); + } + return ds; } -template -std::array>,N> -LRI_CV_Tools::change_order(std::map>> && ds_in) -{ - std::array>,N> ds; - for(auto &ds_A : ds_in) - for(auto &ds_B : ds_A.second) - for(int ix=0; ix +std::array>, N> LRI_CV_Tools::change_order( + std::vector>>&& ds_in) { + std::array>, N> ds; + for (int ix = 0; ix < N; ++ix) { + ds[ix].resize(ds_in.size()); + for (int i0 = 0; i0 < ds_in.size(); ++i0) { + ds[ix][i0].resize(ds_in[i0].size()); + for (int i1 = 0; i1 < ds_in[i0].size(); ++i1) + ds[ix][i0][i1] = std::move(ds_in[i0][i1][ix]); + } + } + return ds; +} + +template +std::array>, N> + LRI_CV_Tools::change_order( + std::map>>&& ds_in) { + std::array>, N> ds; + for (auto& ds_A: ds_in) + for (auto& ds_B: ds_A.second) + for (int ix = 0; ix < N; ++ix) + ds[ix][ds_A.first][ds_B.first] = std::move(ds_B.second[ix]); + return ds; } +template +std::map>> + LRI_CV_Tools::change_order( + std::array>, N>&& ds_in) { + std::map>> ds; + for (int ix = 0; ix < N; ++ix) + for (auto& ds_A: ds_in[ix]) + for (auto& ds_B: ds_A.second) + ds[ds_A.first][ds_B.first][ix] = std::move(ds_B.second); + return ds; +} -template -std::array -LRI_CV_Tools::cal_latvec_range(const double &rcut_times, +template +std::array LRI_CV_Tools::cal_latvec_range(const double& rcut_times, const UnitCell &ucell, - const std::vector& orb_cutoff) -{ - double Rcut_max = 0; - for(int T=0; T& orb_cutoff) { + double Rcut_max = 0; + for(int T=0; T proj = ModuleBase::Mathzone::latvec_projection( std::array,3>{ucell.a1, ucell.a2, ucell.a3}); @@ -289,36 +347,115 @@ LRI_CV_Tools::get_CVws( return CVws; } -template -std::map,std::array,3>>>> -LRI_CV_Tools::get_dCVws( - const UnitCell &ucell, - const std::array>,RI::Tensor>>,3> &dCVs) +template +std::map, std::array, 3>>>> LRI_CV_Tools:: + get_dCVws(const UnitCell& ucell, + const std::map>, std::array, 3>>>& dCVs) { - std::map,std::array,3>>>> dCVws; - for(int ix=0; ix<3; ++ix) - { - for(const auto &dCVs_A : dCVs[ix]) - { - const TA iat0 = dCVs_A.first; - const int it0 = ucell.iat2it[iat0]; - const int ia0 = ucell.iat2ia[iat0]; - const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; - for(const auto &dCVs_B : dCVs_A.second) - { - const TA iat1 = dCVs_B.first.first; - const int it1 = ucell.iat2it[iat1]; - const int ia1 = ucell.iat2ia[iat1]; - const std::array &cell1 = dCVs_B.first.second; - const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; - const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); - dCVws[it0][it1][R_delta][ix] = dCVs_B.second; - } - } - } - return dCVws; + std::map, std::array, 3>>>> dCVws; + for (const auto& dCVs_A: dCVs) + { + const TA iat0 = dCVs_A.first; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + for (const auto& dCVs_B: dCVs_A.second) + { + const TA iat1 = dCVs_B.first.first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const std::array& cell1 = dCVs_B.first.second; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const Abfs::Vector3_Order R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + dCVws[it0][it1][R_delta] = dCVs_B.second; + } + } + return dCVws; +} + +template +void LRI_CV_Tools::init_elem(std::array, N>& data, + const size_t ndim0, + const size_t ndim1) { + for (size_t i = 0; i < N; ++i) { + data[i] = RI::Tensor({ndim0, ndim1}); + } +} + +template +void LRI_CV_Tools::add_elem(std::array& data, + const T& val, + const T& frac) { + for (size_t i = 0; i < N; ++i) + data[i] += frac * val; +} + +template +void LRI_CV_Tools::add_elem(std::array, N>& data, + const int lmp, + const int lmq, + const std::array& val, + const T& frac) { + for (size_t i = 0; i < N; ++i) { + data[i](lmp, lmq) += frac * val[i]; + } +} + +template +void LRI_CV_Tools::add_elem(std::array, N>& data, + const int lmp0, + const int lmq0, + const std::array, N>& val, + const int lmp1, + const int lmq1, + const T& frac) { + for (size_t i = 0; i < N; ++i) { + data[i](lmp0, lmq0) += frac * val[i](lmp1, lmq1); + } +} + +template +RI::Tensor LRI_CV_Tools::convert(RI::Tensor&& data) { + return RI::Global_Func::convert(data); +} + +template +std::array, N> + LRI_CV_Tools::convert(std::array, N>&& data) { + std::array, N> out; + for (size_t i = 0; i != N; ++i) + out[i] = RI::Global_Func::convert(data[i]); + return out; } +// template +// RI::Tensor LRI_CV_Tools::check_zero(RI::Tensor&& data) { +// RI::Tensor result(data.shape); + +// const std::size_t rows = data.shape[0]; +// const std::size_t cols = data.shape[1]; + +// for (std::size_t i = 0; i < rows; ++i) { +// for (std::size_t j = 0; j < cols; ++j) { +// result(i, j) = LRI_CV_Tools::check_zero(data(i, j)); +// } +// } + +// return result; +// } + +// template +// std::array, N> +// LRI_CV_Tools::check_zero(std::array, N>&& data) { +// std::array, N> result; + +// for (size_t i = 0; i != N; ++i) +// result[i] = LRI_CV_Tools::check_zero(std::move(data[i])); + +// return result; +// } + // dMRs[ipos0][ipos1] = \nabla_{ipos0} M R_{ipos1} template @@ -361,4 +498,5 @@ LRI_CV_Tools::cal_dMRs( } return dMRs; } + #endif diff --git a/source/module_ri/Matrix_Orbs11.cpp b/source/module_ri/Matrix_Orbs11.cpp index 01572cbc8d..2485994327 100644 --- a/source/module_ri/Matrix_Orbs11.cpp +++ b/source/module_ri/Matrix_Orbs11.cpp @@ -13,12 +13,12 @@ void Matrix_Orbs11::init(const int mode, const UnitCell& ucell, const LCAO_Orbitals& orb, const double kmesh_times, - const double rmesh_times) + const double rmax, int Lmax) { ModuleBase::TITLE("Matrix_Orbs11", "init"); ModuleBase::timer::tick("Matrix_Orbs11", "init"); - int Lmax_used, Lmax; + int Lmax_used; this->lat0 = &ucell.lat0; const int ntype = orb.get_ntype(); int lmax_orb = -1, lmax_beta = -1; @@ -30,7 +30,7 @@ void Matrix_Orbs11::init(const int mode, const double dr = orb.get_dR(); const double dk = orb.get_dk(); const int kmesh = orb.get_kmesh() * kmesh_times + 1; - int Rmesh = static_cast(orb.get_Rmax() * rmesh_times / dr) + 4; + int Rmesh = static_cast(rmax / dr) + 4; Rmesh += 1 - Rmesh % 2; Center2_Orb::init_Table_Spherical_Bessel(2, @@ -46,17 +46,18 @@ void Matrix_Orbs11::init(const int mode, Rmesh, psb_); - //========================================= - // (3) make Gaunt coefficients table - //========================================= - this->MGT.init_Gaunt_CH(Lmax); - this->MGT.init_Gaunt(Lmax); + // //========================================= + // // (3) make Gaunt coefficients table + // //========================================= + // this->MGT.init_Gaunt_CH(Lmax); + // this->MGT.init_Gaunt(Lmax); ModuleBase::timer::tick("Matrix_Orbs11", "init"); } void Matrix_Orbs11::init_radial(const std::vector>>& orb_A, - const std::vector>>& orb_B) + const std::vector>>& orb_B, + const ORB_gaunt_table& MGT) { ModuleBase::TITLE("Matrix_Orbs11", "init_radial"); ModuleBase::timer::tick("Matrix_Orbs11", "init_radial"); @@ -68,7 +69,7 @@ void Matrix_Orbs11::init_radial(const std::vectorMGT))); + Center2_Orb::Orb11(orb_A[TA][LA][NA], orb_B[TB][LB][NB], psb_, MGT))); } } } @@ -78,7 +79,7 @@ void Matrix_Orbs11::init_radial(const std::vectorMGT))); + MGT))); } } } diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index b994f93265..44a2541e7f 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -20,19 +20,22 @@ class Matrix_Orbs11 { - public: - // mode: - // 1: - // 2: - void init(const int mode, +public: + // mode: + // 1: + // 2: + void init( + const int mode, const UnitCell& ucell, - const LCAO_Orbitals& orb, - const double kmesh_times, // extend Kcut, keep dK - const double rmesh_times); // extend Rcut, keep dR + const LCAO_Orbitals& orb, + const double kmesh_times, // extend Kcut, keep dK + const double rmax, + int Lmax); // extend Rcut, keep dR void init_radial(const std::vector>>& orb_A, - const std::vector>>& orb_B); - void init_radial(const LCAO_Orbitals& orb_A, const LCAO_Orbitals& orb_B); + const std::vector>>& orb_B, + const ORB_gaunt_table& MGT); + void init_radial(const LCAO_Orbitals& orb_A, const LCAO_Orbitals& orb_B, const ORB_gaunt_table& MGT); void init_radial_table(); void init_radial_table(const std::map>>& Rs); // unit: ucell.lat0 @@ -69,7 +72,6 @@ class Matrix_Orbs11 private: ModuleBase::Sph_Bessel_Recursive::D2* psb_ = nullptr; - ORB_gaunt_table MGT; const double lcao_dr_ = 0.01; double* lat0=nullptr; // restore ucell.lat0 std::maplat0 = &ucell.lat0; + this->lat0 = &ucell.lat0; for (int it = 0; it < ntype; it++) { lmax_orb = std::max(lmax_orb, orb.Phi[it].getLmax()); @@ -30,7 +31,7 @@ void Matrix_Orbs21::init(const int mode, const double dr = orb.get_dR(); const double dk = orb.get_dk(); const int kmesh = orb.get_kmesh() * kmesh_times + 1; - int Rmesh = static_cast(orb.get_Rmax() * rmesh_times / dr) + 4; + int Rmesh = static_cast(rmax / dr) + 4; Rmesh += 1 - Rmesh % 2; Center2_Orb::init_Table_Spherical_Bessel(3, @@ -46,37 +47,40 @@ void Matrix_Orbs21::init(const int mode, Rmesh, psb_); - //========================================= - // (3) make Gaunt coefficients table - //========================================= - this->MGT.init_Gaunt_CH(2 * Lmax + 1); // why +1 - this->MGT.init_Gaunt(2 * Lmax + 1); + Lmax = 2 * Lmax + 1; + + // //========================================= + // // (3) make Gaunt coefficients table + // //========================================= + // this->MGT.init_Gaunt_CH(2 * Lmax + 1); // why +1 + // this->MGT.init_Gaunt(2 * Lmax + 1); ModuleBase::timer::tick("Matrix_Orbs21", "init"); } void Matrix_Orbs21::init_radial(const std::vector>>& orb_A1, const std::vector>>& orb_A2, - const std::vector>>& orb_B) + const std::vector>>& orb_B, + const ORB_gaunt_table& MGT) { ModuleBase::TITLE("Matrix_Orbs21", "init_radial"); ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); assert(orb_A1.size() == orb_A2.size()); - for (size_t TA = 0; TA != orb_A1.size(); ++TA) + for (size_t TA = 0; TA != orb_A1.size(); ++TA) { - for (size_t TB = 0; TB != orb_B.size(); ++TB) + for (size_t TB = 0; TB != orb_B.size(); ++TB) { - for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1) + for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1) { - for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1) + for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1) { - for (int LA2 = 0; LA2 != orb_A2[TA].size(); ++LA2) + for (int LA2 = 0; LA2 != orb_A2[TA].size(); ++LA2) { - for (size_t NA2 = 0; NA2 != orb_A2[TA][LA2].size(); ++NA2) + for (size_t NA2 = 0; NA2 != orb_A2[TA][LA2].size(); ++NA2) { - for (int LB = 0; LB != orb_B[TB].size(); ++LB) + for (int LB = 0; LB != orb_B[TB].size(); ++LB) { - for (size_t NB = 0; NB != orb_B[TB][LB].size(); ++NB) + for (size_t NB = 0; NB != orb_B[TB][LB].size(); ++NB) { center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert( std::make_pair(NB, @@ -84,7 +88,7 @@ void Matrix_Orbs21::init_radial(const std::vectorMGT))); + MGT))); } } } @@ -98,26 +102,27 @@ void Matrix_Orbs21::init_radial(const std::vector>>& orb_A1, const LCAO_Orbitals& orb_A2, - const LCAO_Orbitals& orb_B) + const LCAO_Orbitals& orb_B, + const ORB_gaunt_table& MGT) { ModuleBase::TITLE("Matrix_Orbs21", "init_radial"); ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); assert(orb_A1.size() == orb_A2.get_ntype()); - for (size_t TA = 0; TA != orb_A1.size(); ++TA) + for (size_t TA = 0; TA != orb_A1.size(); ++TA) { - for (size_t TB = 0; TB != orb_B.get_ntype(); ++TB) + for (size_t TB = 0; TB != orb_B.get_ntype(); ++TB) { - for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1) + for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1) { - for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1) + for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1) { - for (int LA2 = 0; LA2 <= orb_A2.Phi[TA].getLmax(); ++LA2) + for (int LA2 = 0; LA2 <= orb_A2.Phi[TA].getLmax(); ++LA2) { - for (size_t NA2 = 0; NA2 != orb_A2.Phi[TA].getNchi(LA2); ++NA2) + for (size_t NA2 = 0; NA2 != orb_A2.Phi[TA].getNchi(LA2); ++NA2) { - for (int LB = 0; LB <= orb_B.Phi[TB].getLmax(); ++LB) + for (int LB = 0; LB <= orb_B.Phi[TB].getLmax(); ++LB) { - for (size_t NB = 0; NB != orb_B.Phi[TB].getNchi(LB); ++NB) + for (size_t NB = 0; NB != orb_B.Phi[TB].getNchi(LB); ++NB) { center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert( std::make_pair(NB, @@ -125,7 +130,7 @@ void Matrix_Orbs21::init_radial(const std::vectorMGT))); + MGT))); } } } @@ -139,23 +144,23 @@ void Matrix_Orbs21::init_radial(const std::vectorlat0; - for (const auto& RsA: Rs) { + for (const auto& RsA: Rs) + { for (const auto& RsB: RsA.second) { if (auto* const center2_orb21_sAB = static_cast(position); - for (size_t i = 0; i != 4; ++i) + for (size_t i = 0; i != 4; ++i) { radials.insert(iq + i); } } - for (auto& coC: *center2_orb21_sAB) + for (auto& coC: *center2_orb21_sAB) { - for (auto& coD: coC.second) + for (auto& coD: coC.second) { - for (auto& coE: coD.second) + for (auto& coE: coD.second) { - for (auto& coF: coE.second) + for (auto& coF: coE.second) { - for (auto& coG: coF.second) + for (auto& coG: coF.second) { - for (auto& coH: coG.second) + for (auto& coH: coG.second) { coH.second.init_radial_table(radials); } diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index 1d2895b4b2..5468a2c1c8 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -26,14 +26,17 @@ class Matrix_Orbs21 const UnitCell& ucell, const LCAO_Orbitals& orb, const double kmesh_times, // extend Kcut, keep dK - const double rmesh_times); // extend Rcut, keep dR + const double rmax, + int& Lmax); // extend Rcut, keep dR void init_radial(const std::vector>>& orb_A1, const std::vector>>& orb_A2, - const std::vector>>& orb_B); + const std::vector>>& orb_B, + const ORB_gaunt_table& MGT); void init_radial(const std::vector>>& orb_A1, const LCAO_Orbitals& orb_A2, - const LCAO_Orbitals& orb_B); + const LCAO_Orbitals& orb_B, + const ORB_gaunt_table& MGT); void init_radial_table(); void init_radial_table(const std::map>>& Rs); // unit: ucell.lat0 @@ -77,7 +80,6 @@ class Matrix_Orbs21 private: ModuleBase::Sph_Bessel_Recursive::D2* psb_ = nullptr; - ORB_gaunt_table MGT; const double lcao_dr_ = 0.01; double* lat0 = nullptr; // restore ucell.lat0 std::maplat0 = &ucell.lat0; const int ntype = orb.get_ntype(); @@ -30,7 +32,7 @@ void Matrix_Orbs22::init(const int mode, const double dr = orb.get_dR(); const double dk = orb.get_dk(); const int kmesh = orb.get_kmesh() * kmesh_times + 1; - int Rmesh = static_cast(orb.get_Rmax() * rmesh_times / dr) + 4; + int Rmesh = static_cast(rmax / dr) + 4; Rmesh += 1 - Rmesh % 2; Center2_Orb::init_Table_Spherical_Bessel(4, @@ -46,11 +48,13 @@ void Matrix_Orbs22::init(const int mode, Rmesh, psb_); - //========================================= - // (3) make Gaunt coefficients table - //========================================= - this->MGT.init_Gaunt_CH(2 * Lmax + 1); // why +1 - this->MGT.init_Gaunt(2 * Lmax + 1); + Lmax = 2 * Lmax + 1; + + // //========================================= + // // (3) make Gaunt coefficients table + // //========================================= + // this->MGT.init_Gaunt_CH(2 * Lmax + 1); // why +1 + // this->MGT.init_Gaunt(2 * Lmax + 1); ModuleBase::timer::tick("Matrix_Orbs22", "init"); std::cout << "Matrix_Orbs22::init()::done" << std::endl; @@ -59,7 +63,8 @@ void Matrix_Orbs22::init(const int mode, void Matrix_Orbs22::init_radial(const std::vector>>& orb_A1, const std::vector>>& orb_A2, const std::vector>>& orb_B1, - const std::vector>>& orb_B2) + const std::vector>>& orb_B2, + const ORB_gaunt_table& MGT) { ModuleBase::TITLE("Matrix_Orbs22", "init_radial"); ModuleBase::timer::tick("Matrix_Orbs22", "init_radial"); @@ -89,7 +94,8 @@ void Matrix_Orbs22::init_radial(const std::vector - void init(const int mode, +public: + // mode: + // 1: + void init( + const int mode, const UnitCell& ucell, const LCAO_Orbitals& orb, - const double kmesh_times, // extend Kcut, keep dK - const double rmesh_times); // extend Rcut, keep dR + const double kmesh_times, // extend Kcut, keep dK + const double rmax, + int& Lmax); // extend Rcut, keep dR void init_radial(const std::vector>>& orb_A1, const std::vector>>& orb_A2, const std::vector>>& orb_B1, - const std::vector>>& orb_B2); + const std::vector>>& orb_B2, + const ORB_gaunt_table& MGT); void init_radial(const LCAO_Orbitals& orb_A1, const LCAO_Orbitals& orb_A2, const LCAO_Orbitals& orb_B1, - const LCAO_Orbitals& orb_B2); + const LCAO_Orbitals& orb_B2, + const ORB_gaunt_table& MGT); void init_radial_table(); void init_radial_table(const std::map>>& Rs); // unit: ucell.lat0 diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index c7d023e735..a097210eb1 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -7,36 +7,36 @@ #define RI_2D_COMM_H #include "module_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_cell/klist.h" +#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include - +#include #include -#include -#include +#include #include +#include #include -#include -#include +#include +#include namespace RI_2D_Comm { - using TA = int; - using Tcell = int; - static const size_t Ndim = 3; - using TC = std::array; - using TAC = std::pair; +using TA = int; +using Tcell = int; +static const size_t Ndim = 3; +using TC = std::array; +using TAC = std::pair; -//public: - template - extern std::vector>>> - split_m2D_ktoR(const UnitCell& ucell, - const K_Vectors& kv, - const std::vector& mks_2D, - const Parallel_2D& pv, - const int nspin, - const bool spgsym = false); +// public: +template +extern std::vector>>> split_m2D_ktoR( + const UnitCell& ucell, + const K_Vectors& kv, + const std::vector& mks_2D, + const Parallel_2D& pv, + const int nspin, + const bool spgsym = false); // judge[is] = {s0, s1} extern std::vector, std::set>> @@ -44,45 +44,61 @@ namespace RI_2D_Comm template extern void add_Hexx( - const UnitCell& ucell, + const UnitCell& ucell, const K_Vectors& kv, const int ik, - const double alpha, const std::vector>>>& Hs, const Parallel_Orbitals& pv, TK* hk); - template - extern void add_HexxR( - const int current_spin, - const double alpha, - const std::vector>>>& Hs, - const Parallel_Orbitals& pv, - const int npol, - hamilt::HContainer& HlocR, - const RI::Cell_Nearest* const cell_nearest = nullptr); +template +extern void add_HexxR(const int current_spin, + const std::vector>>>& Hs, + const Parallel_Orbitals& pv, + const int npol, + hamilt::HContainer& HlocR, + const RI::Cell_Nearest* const cell_nearest = nullptr); - template - extern std::vector> Hexxs_to_Hk( - const K_Vectors &kv, - const Parallel_Orbitals &pv, - const std::vector< std::map>>> &Hexxs, - const int ik); - template - std::vector> pulay_mixing( - const Parallel_Orbitals &pv, - std::deque>> &Hk_seq, - const std::vector> &Hk_new, - const double mixing_beta, - const std::string mixing_mode); - -//private: - extern std::vector get_ik_list(const K_Vectors &kv, const int is_k); - extern inline std::tuple get_iat_iw_is_block(const UnitCell& ucell,const int& iwt); - extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b); - extern inline std::tuple split_is_block(const int is_b); - extern inline int get_iwt(const UnitCell& ucell, const int iat, const int iw_b, const int is_b); +inline RI::Tensor tensor_real(const RI::Tensor& t) +{ + return t; } +inline RI::Tensor> tensor_real(const RI::Tensor>& t) +{ + RI::Tensor> r(t.shape); + for (int i = 0; i < t.data->size(); ++i) + (*r.data)[i] = ((*t.data)[i]).real(); + return r; +} + +// private: +extern std::vector get_ik_list(const K_Vectors& kv, const int is_k); +extern inline std::tuple get_iat_iw_is_block(const UnitCell& ucell,const int& iwt); +extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b); +extern inline std::tuple split_is_block(const int is_b); +extern inline int get_iwt(const UnitCell& ucell, const int iat, const int iw_b, const int is_b); + +template +extern std::map> comm_map2_first(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const std::set& s0, + const std::set& s1); +template +extern std::map> comm_map2(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const Tjudge& judge); +template +extern void set_value_add(Tkey&& key, Tvalue&& value, std::map& data); +template +extern void set_value_add(std::tuple&& key, + Tvalue&& value, + std::map>& data); +template +extern void add_datas(std::map&& data_local, std::map& data_recv); +template +extern void add_datas(std::map>&& data_local, + std::map>& data_recv); +} // namespace RI_2D_Comm #include "RI_2D_Comm.hpp" diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index f40e6f59d4..e8688553c8 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -1,287 +1,409 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2022-08-17 -//======================= - -#ifndef RI_2D_COMM_HPP -#define RI_2D_COMM_HPP - -#include "RI_2D_Comm.h" -#include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_base/tool_title.h" -#include "module_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_parameter/parameter.h" -#include - -#include -#include -#include - -inline RI::Tensor tensor_conj(const RI::Tensor& t) { return t; } -inline RI::Tensor> tensor_conj(const RI::Tensor>& t) -{ - RI::Tensor> r(t.shape); - for (int i = 0; i < t.data->size(); ++i) { - (*r.data)[i] = std::conj((*t.data)[i]); - } - return r; -} -template -auto RI_2D_Comm::split_m2D_ktoR(const UnitCell& ucell, - const K_Vectors & kv, - const std::vector&mks_2D, - const Parallel_2D & pv, - const int nspin, - const bool spgsym) --> std::vector>>> -{ - ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); - ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); - - const TC period = RI_Util::get_Born_vonKarmen_period(kv); - const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; - const double SPIN_multiple = std::map{ {1,0.5}, {2,1}, {4,1} }.at(nspin); // why? - - std::vector>>> mRs_a2D(nspin); - for (int is_k = 0; is_k < nspin_k.at(nspin); ++is_k) - { - const std::vector ik_list = RI_2D_Comm::get_ik_list(kv, is_k); - for(const TC &cell : RI_Util::get_Born_von_Karmen_cells(period)) - { - RI::Tensor mR_2D; - int ik_full = 0; - for (const int ik : ik_list) - { - auto set_mR_2D = [&mR_2D](auto&& mk_frac) { - if (mR_2D.empty()) { - mR_2D = RI::Global_Func::convert(mk_frac); - } else { - mR_2D - = mR_2D + RI::Global_Func::convert(mk_frac); - } - }; - using Tdata_m = typename Tmatrix::value_type; - if (!spgsym) - { - RI::Tensor mk_2D = RI_Util::Vector_to_Tensor(*mks_2D[ik], pv.get_col_size(), pv.get_row_size()); - const Tdata_m frac = SPIN_multiple - * RI::Global_Func::convert(std::exp( - -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell) * ucell.latvec)))); - if (static_cast(std::round(SPIN_multiple * kv.wk[ik] * kv.get_nkstot_full())) == 2) - { set_mR_2D(mk_2D * (frac * 0.5) + tensor_conj(mk_2D * (frac * 0.5))); } - else { set_mR_2D(mk_2D * frac); } - } - else - { // traverse kstar, ik means ik_ibz - for (auto& isym_kvd : kv.kstars[ik % ik_list.size()]) - { - RI::Tensor mk_2D = RI_Util::Vector_to_Tensor(*mks_2D[ik_full + is_k * kv.get_nkstot_full()], pv.get_col_size(), pv.get_row_size()); - const Tdata_m frac = SPIN_multiple - * RI::Global_Func::convert(std::exp( - -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * ((isym_kvd.second * ucell.G) * (RI_Util::array3_to_Vector3(cell) * ucell.latvec)))); - set_mR_2D(mk_2D * frac); - ++ik_full; - } - } - } - for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D) - { - const int iwt0 =ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver) - ? pv.local2global_col(iwt0_2D) - : pv.local2global_row(iwt0_2D); - int iat0, iw0_b, is0_b; - std::tie(iat0,iw0_b,is0_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt0); - const int it0 = ucell.iat2it[iat0]; - for(int iwt1_2D=0; iwt1_2D!=mR_2D.shape[1]; ++iwt1_2D) - { - const int iwt1 =ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver) - ? pv.local2global_row(iwt1_2D) - : pv.local2global_col(iwt1_2D); - int iat1, iw1_b, is1_b; - std::tie(iat1,iw1_b,is1_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt1); - const int it1 = ucell.iat2it[iat1]; - - const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); - RI::Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; - if (mR_a2D.empty()) { - mR_a2D = RI::Tensor( - {static_cast(ucell.atoms[it0].nw), - static_cast( - ucell.atoms[it1].nw)}); - } - mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); - } - } - } - } - ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); - return mRs_a2D; -} - - -template -void RI_2D_Comm::add_Hexx( - const UnitCell &ucell, - const K_Vectors &kv, - const int ik, - const double alpha, - const std::vector>>> &Hs, - const Parallel_Orbitals& pv, - TK* hk) -{ - ModuleBase::TITLE("RI_2D_Comm","add_Hexx"); - ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); - - const std::map> is_list = {{1,{0}}, {2,{kv.isk[ik]}}, {4,{0,1,2,3}}}; - for(const int is_b : is_list.at(PARAM.inp.nspin)) - { - int is0_b, is1_b; - std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is_b); - for(const auto &Hs_tmpA : Hs[is_b]) - { - const TA &iat0 = Hs_tmpA.first; - for(const auto &Hs_tmpB : Hs_tmpA.second) - { - const TA &iat1 = Hs_tmpB.first.first; - const TC &cell1 = Hs_tmpB.first.second; - const std::complex frac = alpha - * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*ucell.latvec)) ); - const RI::Tensor &H = Hs_tmpB.second; - for(size_t iw0_b=0; iw0_b(H(iw0_b, iw1_b)) * RI::Global_Func::convert(frac), pv, hk); - } - } - } - } - } - ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); -} - -std::tuple -RI_2D_Comm::get_iat_iw_is_block(const UnitCell& ucell,const int& iwt) -{ - const int iat = ucell.iwt2iat[iwt]; - const int iw = ucell.iwt2iw[iwt]; - switch(PARAM.inp.nspin) - { - case 1: case 2: - return std::make_tuple(iat, iw, 0); - case 4: - return std::make_tuple(iat, iw/2, iw%2); - default: - throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); - } -} - -int RI_2D_Comm::get_is_block(const int is_k, const int is_row_b, const int is_col_b) -{ - switch(PARAM.inp.nspin) - { - case 1: return 0; - case 2: return is_k; - case 4: return is_row_b*2+is_col_b; - default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); - } -} - -std::tuple -RI_2D_Comm::split_is_block(const int is_b) -{ - switch(PARAM.inp.nspin) - { - case 1: case 2: - return std::make_tuple(0, 0); - case 4: - return std::make_tuple(is_b/2, is_b%2); - default: - throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); - } -} - - - -int RI_2D_Comm::get_iwt(const UnitCell& ucell, - const int iat, - const int iw_b, - const int is_b) -{ - const int it = ucell.iat2it[iat]; - const int ia = ucell.iat2ia[iat]; - int iw=-1; - switch(PARAM.inp.nspin) - { - case 1: case 2: - iw = iw_b; break; - case 4: - iw = iw_b*2+is_b; break; - default: - throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); - } - const int iwt = ucell.itiaiw2iwt(it,ia,iw); - return iwt; -} - -template -void RI_2D_Comm::add_HexxR( - const int current_spin, - const double alpha, - const std::vector>>>& Hs, - const Parallel_Orbitals& pv, - const int npol, - hamilt::HContainer& hR, - const RI::Cell_Nearest* const cell_nearest) -{ - ModuleBase::TITLE("RI_2D_Comm", "add_HexxR"); - ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR"); - const std::map> is_list = { {1,{0}}, {2,{current_spin}}, {4,{0,1,2,3}} }; - for (const int is_hs : is_list.at(PARAM.inp.nspin)) - { - int is0_b = 0, is1_b = 0; - std::tie(is0_b, is1_b) = RI_2D_Comm::split_is_block(is_hs); - for (const auto& Hs_tmpA : Hs[is_hs]) - { - const TA& iat0 = Hs_tmpA.first; - for (const auto& Hs_tmpB : Hs_tmpA.second) - { - const TA& iat1 = Hs_tmpB.first.first; - const TC& cell = Hs_tmpB.first.second; - const Abfs::Vector3_Order R = RI_Util::array3_to_Vector3( - (cell_nearest ? - cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell) - : cell)); - hamilt::BaseMatrix* HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z); - auto row_indexes = pv.get_indexes_row(iat0); - auto col_indexes = pv.get_indexes_col(iat1); - const RI::Tensor& HexxR = (Tdata)alpha * Hs_tmpB.second; - for (int lw0_b = 0;lw0_b < row_indexes.size();lw0_b += npol) // block - { - const int& gw0 = row_indexes[lw0_b] / npol; - const int& lw0 = (npol == 2) ? (lw0_b + is0_b) : lw0_b; - for (int lw1_b = 0;lw1_b < col_indexes.size();lw1_b += npol) - { - const int& gw1 = col_indexes[lw1_b] / npol; - const int& lw1 = (npol == 2) ? (lw1_b + is1_b) : lw1_b; - HlocR->add_element(lw0, lw1, RI::Global_Func::convert(HexxR(gw0, gw1))); - } - } - } - } - } - - ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR"); -} - +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef RI_2D_COMM_HPP +#define RI_2D_COMM_HPP + +#include +#include +#include +#include +#include +#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "module_parameter/parameter.h" +#include + +#include +#include +#include + +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" + +// inline RI::Tensor tensor_conj(const RI::Tensor& t) { return t; } +// inline RI::Tensor> tensor_conj(const RI::Tensor>& t) +// { +// RI::Tensor> r(t.shape); +// for (int i = 0;i < t.data->size();++i)(*r.data)[i] = std::conj((*t.data)[i]); +// return r; +// } +// inline RI::Tensor tensor_real(const RI::Tensor& t) { return t; } +// inline RI::Tensor> tensor_real(const RI::Tensor>& t) +// { +// RI::Tensor> r(t.shape); +// for (int i = 0;i < t.data->size();++i)(*r.data)[i] = ((*t.data)[i]).real(); +// return r; +// } + +template +auto RI_2D_Comm::split_m2D_ktoR(const UnitCell& ucell, + const K_Vectors& kv, + const std::vector& mks_2D, + const Parallel_2D& pv, + const int nspin, + const bool spgsym) + -> std::vector>>> +{ + ModuleBase::TITLE("RI_2D_Comm", "split_m2D_ktoR"); + ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); + + const TC period = RI_Util::get_Born_vonKarmen_period(kv); + const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; + const double SPIN_multiple = std::map{ {1,0.5}, {2,1}, {4,1} }.at(nspin); // why? + + std::vector>>> mRs_a2D(nspin); + for (int is_k = 0; is_k < nspin_k.at(nspin); ++is_k) + { + const std::vector ik_list = RI_2D_Comm::get_ik_list(kv, is_k); + for(const TC &cell : RI_Util::get_Born_von_Karmen_cells(period)) + { + RI::Tensor mR_2D; + int ik_full = 0; + for (const int ik : ik_list) + { + auto set_mR_2D = [&mR_2D](auto&& mk_frac) { + if (mR_2D.empty()) { + mR_2D = RI::Global_Func::convert(mk_frac); + } else { + mR_2D + = mR_2D + RI::Global_Func::convert(mk_frac); + } + }; + using Tdata_m = typename Tmatrix::value_type; + if (!spgsym) + { + RI::Tensor mk_2D = RI_Util::Vector_to_Tensor(*mks_2D[ik], pv.get_col_size(), pv.get_row_size()); + const Tdata_m frac = SPIN_multiple + * RI::Global_Func::convert(std::exp( + -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell) * ucell.latvec)))); + if (static_cast(std::round(SPIN_multiple * kv.wk[ik] * kv.get_nkstot_full())) == 2) + { set_mR_2D(tensor_real(mk_2D * frac)); } + else { set_mR_2D(mk_2D * frac); } + } + else + { // traverse kstar, ik means ik_ibz + for (auto& isym_kvd : kv.kstars[ik % ik_list.size()]) + { + RI::Tensor mk_2D = RI_Util::Vector_to_Tensor(*mks_2D[ik_full + is_k * kv.get_nkstot_full()], pv.get_col_size(), pv.get_row_size()); + const Tdata_m frac = SPIN_multiple + * RI::Global_Func::convert(std::exp( + -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * ((isym_kvd.second * ucell.G) * (RI_Util::array3_to_Vector3(cell) * ucell.latvec)))); + set_mR_2D(mk_2D * frac); + ++ik_full; + } + } + } + for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D) + { + const int iwt0 =ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver) + ? pv.local2global_col(iwt0_2D) + : pv.local2global_row(iwt0_2D); + int iat0, iw0_b, is0_b; + std::tie(iat0,iw0_b,is0_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt0); + const int it0 = ucell.iat2it[iat0]; + for(int iwt1_2D=0; iwt1_2D!=mR_2D.shape[1]; ++iwt1_2D) + { + const int iwt1 =ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver) + ? pv.local2global_row(iwt1_2D) + : pv.local2global_col(iwt1_2D); + int iat1, iw1_b, is1_b; + std::tie(iat1,iw1_b,is1_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt1); + const int it1 = ucell.iat2it[iat1]; + + const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); + RI::Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; + if (mR_a2D.empty()) { + mR_a2D = RI::Tensor( + {static_cast(ucell.atoms[it0].nw), + static_cast( + ucell.atoms[it1].nw)}); + } + mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); + } + } + } + } + ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); + return mRs_a2D; +} + + +template +void RI_2D_Comm::add_Hexx( + const UnitCell &ucell, + const K_Vectors &kv, + const int ik, + const std::vector>>> &Hs, + const Parallel_Orbitals& pv, + TK* hk) +{ + ModuleBase::TITLE("RI_2D_Comm","add_Hexx"); + ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); + + const std::map> is_list = {{1,{0}}, {2,{kv.isk[ik]}}, {4,{0,1,2,3}}}; + for(const int is_b : is_list.at(PARAM.inp.nspin)) + { + int is0_b, is1_b; + std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is_b); + for(const auto &Hs_tmpA : Hs[is_b]) + { + const TA &iat0 = Hs_tmpA.first; + for(const auto &Hs_tmpB : Hs_tmpA.second) + { + const TA &iat1 = Hs_tmpB.first.first; + const TC &cell1 = Hs_tmpB.first.second; + const std::complex frac = std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*ucell.latvec)) ); + const RI::Tensor &H = Hs_tmpB.second; + for(size_t iw0_b=0; iw0_b(H(iw0_b, iw1_b)) * RI::Global_Func::convert(frac), pv, hk); + } + } + } + } + } + ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); +} + +std::tuple +RI_2D_Comm::get_iat_iw_is_block(const UnitCell& ucell,const int& iwt) +{ + const int iat = ucell.iwt2iat[iwt]; + const int iw = ucell.iwt2iw[iwt]; + switch(PARAM.inp.nspin) + { + case 1: case 2: + return std::make_tuple(iat, iw, 0); + case 4: + return std::make_tuple(iat, iw/2, iw%2); + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + +int RI_2D_Comm::get_is_block(const int is_k, const int is_row_b, const int is_col_b) +{ + switch(PARAM.inp.nspin) + { + case 1: return 0; + case 2: return is_k; + case 4: return is_row_b*2+is_col_b; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + +std::tuple RI_2D_Comm::split_is_block(const int is_b) +{ + switch(PARAM.inp.nspin) + { + case 1: case 2: + return std::make_tuple(0, 0); + case 4: + return std::make_tuple(is_b/2, is_b%2); + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + + +int RI_2D_Comm::get_iwt(const UnitCell& ucell, + const int iat, + const int iw_b, + const int is_b) +{ + const int it = ucell.iat2it[iat]; + const int ia = ucell.iat2ia[iat]; + int iw=-1; + switch(PARAM.inp.nspin) + { + case 1: case 2: + iw = iw_b; break; + case 4: + iw = iw_b*2+is_b; break; + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + const int iwt = ucell.itiaiw2iwt(it,ia,iw); + return iwt; +} + +template +void RI_2D_Comm::add_HexxR( + const int current_spin, + const std::vector>>>& Hs, + const Parallel_Orbitals& pv, + const int npol, + hamilt::HContainer& hR, + const RI::Cell_Nearest* const cell_nearest) +{ + ModuleBase::TITLE("RI_2D_Comm", "add_HexxR"); + ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR"); + const std::map> is_list = { {1,{0}}, {2,{current_spin}}, {4,{0,1,2,3}} }; + for (const int is_hs : is_list.at(PARAM.inp.nspin)) + { + int is0_b = 0, is1_b = 0; + std::tie(is0_b, is1_b) = RI_2D_Comm::split_is_block(is_hs); + for (const auto& Hs_tmpA : Hs[is_hs]) + { + const TA& iat0 = Hs_tmpA.first; + for (const auto& Hs_tmpB : Hs_tmpA.second) + { + const TA& iat1 = Hs_tmpB.first.first; + const TC& cell = Hs_tmpB.first.second; + const Abfs::Vector3_Order R = RI_Util::array3_to_Vector3( + (cell_nearest ? + cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell) + : cell)); + hamilt::BaseMatrix* HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z); + auto row_indexes = pv.get_indexes_row(iat0); + auto col_indexes = pv.get_indexes_col(iat1); + const RI::Tensor& HexxR = Hs_tmpB.second; + for (int lw0_b = 0;lw0_b < row_indexes.size();lw0_b += npol) // block + { + const int& gw0 = row_indexes[lw0_b] / npol; + const int& lw0 = (npol == 2) ? (lw0_b + is0_b) : lw0_b; + for (int lw1_b = 0;lw1_b < col_indexes.size();lw1_b += npol) + { + const int& gw1 = col_indexes[lw1_b] / npol; + const int& lw1 = (npol == 2) ? (lw1_b + is1_b) : lw1_b; + HlocR->add_element(lw0, lw1, RI::Global_Func::convert(HexxR(gw0, gw1))); + } + } + } + } + } + + ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR"); +} + +template +std::map> RI_2D_Comm::comm_map2_first(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const std::set& s0, + const std::set& s1) +{ + RI::Communicate_Map_Period::Judge_Map2_First judge; + judge.s0 = s0; + judge.s1 = s1; + return comm_map2(mpi_comm, Ds_in, judge); +} + +template +std::map> RI_2D_Comm::comm_map2(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const Tjudge& judge) +{ + Comm::Comm_Assemble, T, std::map>, Tjudge, std::map>> + com(mpi_comm); + + com.traverse_keys_provide = Comm::Communicate_Map::traverse_keys; + com.get_value_provide = Comm::Communicate_Map::get_value; + com.set_value_require = set_value_add; + com.flag_lock_set_value = Comm::Comm_Tools::Lock_Type::Copy_merge; + com.init_datas_local = Comm::Communicate_Map::init_datas_local; + com.add_datas = add_datas; + + std::map> Ds_out; + com.communicate(Ds_in, judge, Ds_out); + return Ds_out; +} + +template +void RI_2D_Comm::set_value_add(Tkey&& key, Tvalue&& value, std::map& data) +{ + using namespace RI::Array_Operator; + auto ptr = data.find(key); + if (ptr == data.end()) + data[key] = std::move(value); + else + ptr->second = ptr->second + std::move(value); +} + +template +void RI_2D_Comm::set_value_add(std::tuple&& key, + Tvalue&& value, + std::map>& data) +{ + set_value_add(std::move(std::get<1>(key)), std::move(value), data[std::get<0>(key)]); +} + +template +void RI_2D_Comm::add_datas(std::map&& data_local, std::map& data_recv) +{ + using namespace RI::Array_Operator; + auto ptr_local = data_local.begin(); + auto ptr_recv = data_recv.begin(); + for (; ptr_local != data_local.end() && ptr_recv != data_recv.end();) + { + const Tkey& key_local = ptr_local->first; + const Tkey& key_recv = ptr_recv->first; + if (key_local == key_recv) + { + ptr_recv->second = ptr_recv->second + std::move(ptr_local->second); + ++ptr_local; + ++ptr_recv; + } + else if (key_local < key_recv) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, key_local, std::move(ptr_local->second)); + ++ptr_local; + } + else + { + ++ptr_recv; + } + } + for (; ptr_local != data_local.end(); ++ptr_local) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, ptr_local->first, std::move(ptr_local->second)); + } +} + +template +void RI_2D_Comm::add_datas(std::map>&& data_local, + std::map>& data_recv) +{ + auto ptr_local = data_local.begin(); + auto ptr_recv = data_recv.begin(); + for (; ptr_local != data_local.end() && ptr_recv != data_recv.end();) + { + const Tkey0& key_local = ptr_local->first; + const Tkey0& key_recv = ptr_recv->first; + if (key_local == key_recv) + { + add_datas(std::move(ptr_local->second), ptr_recv->second); + ++ptr_local; + ++ptr_recv; + } + else if (key_local < key_recv) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, key_local, std::move(ptr_local->second)); + ++ptr_local; + } + else + { + ++ptr_recv; + } + } + for (; ptr_local != data_local.end(); ++ptr_local) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, ptr_local->first, std::move(ptr_local->second)); + } +} + #endif \ No newline at end of file diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index b7858b73a2..78177c4488 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -11,13 +11,15 @@ #include #include +#include "module_cell/klist.h" + #include #include namespace RI_Util { inline extern std::array - get_Born_vonKarmen_period(); + get_Born_vonKarmen_period(const K_Vectors &kv); template extern std::vector> @@ -61,8 +63,9 @@ namespace RI_Util std::map get_ccp_parameter( const Exx_Info::Exx_Info_RI &info, - const double volumn, - const int nkstot); + const UnitCell &ucell, + const K_Vectors *p_kv, + const int nspin0); } #include "RI_Util.hpp" diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp index 6ec1a51081..b5704ac0f3 100644 --- a/source/module_ri/RI_Util.hpp +++ b/source/module_ri/RI_Util.hpp @@ -7,87 +7,111 @@ #define RI_UTIL_HPP #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" namespace RI_Util { - inline std::array - get_Born_vonKarmen_period(const K_Vectors &kv) - { - return std::array{kv.nmp[0], kv.nmp[1], kv.nmp[2]}; - } +inline std::array get_Born_vonKarmen_period(const K_Vectors& kv) +{ + return std::array{kv.nmp[0], kv.nmp[1], kv.nmp[2]}; +} - template - std::vector> - get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) - { - using namespace RI::Array_Operator; - std::vector> Born_von_Karman_cells; - for( int c=0; c{c} % Born_von_Karman_period ); - return Born_von_Karman_cells; - } +template +std::vector> get_Born_von_Karmen_cells(const std::array& Born_von_Karman_period) +{ + using namespace RI::Array_Operator; + std::vector> Born_von_Karman_cells; + for (int c = 0; c < Born_von_Karman_period[0]; ++c) + Born_von_Karman_cells.emplace_back(std::array{c} % Born_von_Karman_period); + return Born_von_Karman_cells; +} - template - std::vector> - get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) - { - using namespace RI::Array_Operator; +template +std::vector> get_Born_von_Karmen_cells(const std::array& Born_von_Karman_period) +{ + using namespace RI::Array_Operator; - std::array sub_Born_von_Karman_period; - for(int i=0; i sub_Born_von_Karman_period; + for (int i = 0; i < Ndim - 1; ++i) + sub_Born_von_Karman_period[i] = Born_von_Karman_period[i]; - std::vector> Born_von_Karman_cells; - for( const std::array &sub_cell : get_Born_von_Karmen_cells(sub_Born_von_Karman_period) ) - for( Tcell c=0; c cell; - for(int i=0; i{c} % std::array{Born_von_Karman_period.back()})[0]; - Born_von_Karman_cells.emplace_back(std::move(cell)); - } - return Born_von_Karman_cells; - } + std::vector> Born_von_Karman_cells; + for (const std::array& sub_cell: get_Born_von_Karmen_cells(sub_Born_von_Karman_period)) + for (Tcell c = 0; c < Born_von_Karman_period.back(); ++c) + { + std::array cell; + for (int i = 0; i < Ndim - 1; ++i) + cell[i] = sub_cell[i]; + cell.back() = (std::array{c} % std::array{Born_von_Karman_period.back()})[0]; + Born_von_Karman_cells.emplace_back(std::move(cell)); + } + return Born_von_Karman_cells; +} + +/* example for Ndim=3: +template +std::vector> +get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) +{ + using namespace Array_Operator; + std::vector> Born_von_Karman_cells; + for( int ix=0; ix{ix,iy,iz} % Born_von_Karman_period ); + return Born_von_Karman_cells; +} +*/ + +inline std::map get_ccp_parameter(const Exx_Info::Exx_Info_RI& info, + const UnitCell& ucell, + const K_Vectors* p_kv, + const int nspin0) +{ + double hf_Rcut; + switch (info.Rcut_type) + { + case 0: { + // 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk + hf_Rcut = std::pow(0.75 * p_kv->get_nkstot_full() / nspin0 * ucell.omega / (ModuleBase::PI), 1.0 / 3.0); + break; + } + case 1: { + double bvk_a1 = ucell.a1.norm() * p_kv->nmp[0]; + double bvk_a2 = ucell.a2.norm() * p_kv->nmp[1]; + double bvk_a3 = ucell.a3.norm() * p_kv->nmp[2]; - /* example for Ndim=3: - template - std::vector> - get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) - { - using namespace Array_Operator; - std::vector> Born_von_Karman_cells; - for( int ix=0; ix{ix,iy,iz} % Born_von_Karman_period ); - return Born_von_Karman_cells; - } - */ + double min_len = std::min({bvk_a1, bvk_a2, bvk_a3}); + hf_Rcut = 0.5 * min_len; + break; + } + default: + throw std::domain_error(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + break; + } - inline std::map get_ccp_parameter( - const Exx_Info::Exx_Info_RI &info, - const double volumn, - const int nkstot) - { - switch(info.ccp_type) - { - case Conv_Coulomb_Pot_K::Ccp_Type::Ccp: - return {}; - case Conv_Coulomb_Pot_K::Ccp_Type::Hf: - { - // 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk - const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1; - const double hf_Rcut = std::pow(0.75 * nkstot/nspin0 * volumn / (ModuleBase::PI), 1.0/3.0); - return {{"hf_Rcut", hf_Rcut}}; - } - case Conv_Coulomb_Pot_K::Ccp_Type::Erfc: - return {{"hse_omega", info.hse_omega}}; - default: - throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break; - } - } + switch (info.ccp_type) + { + case Conv_Coulomb_Pot_K::Ccp_Type::Ccp: + return {{"hybrid_alpha", info.hybrid_alpha}}; + case Conv_Coulomb_Pot_K::Ccp_Type::Hf: { + return {{"Rcut_type", info.Rcut_type}, {"hf_Rcut", hf_Rcut},{"hybrid_alpha", info.hybrid_alpha}}; + } + case Conv_Coulomb_Pot_K::Ccp_Type::Erfc: + return {{"hse_omega", info.hse_omega},{"hybrid_beta", info.hybrid_beta}}; + case Conv_Coulomb_Pot_K::Ccp_Type::Cam: { // Rcut_type = 1 is not supported (jiyy) + return {{"hse_omega", info.hse_omega}, + {"hybrid_alpha", info.hybrid_alpha}, + {"hybrid_beta", info.hybrid_beta}, + {"Rcut_type", 0}, + {"hf_Rcut", hf_Rcut}}; + } + case Conv_Coulomb_Pot_K::Ccp_Type::Ccp_Cam: + return {{"hse_omega", info.hse_omega}, {"hybrid_alpha", info.hybrid_alpha}, {"hybrid_beta", info.hybrid_beta}}; + default: + throw std::domain_error(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + break; + } } +} // namespace RI_Util #endif \ No newline at end of file diff --git a/source/module_ri/RPA_LRI.h b/source/module_ri/RPA_LRI.h index 5319fcf76f..bc39640211 100644 --- a/source/module_ri/RPA_LRI.h +++ b/source/module_ri/RPA_LRI.h @@ -33,13 +33,13 @@ template class RPA_LRI using TatomR = std::array; // tmp public: - RPA_LRI(const Exx_Info::Exx_Info_RI &info_in) : info(info_in) - { - } + RPA_LRI(const Exx_Info::Exx_Info_RI &info_in) + :info(info_in){}; ~RPA_LRI(){}; void init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, const std::vector& orb_cutoff); void cal_rpa_cv(const UnitCell &ucell); - void cal_postSCF_exx(const elecstate::DensityMatrix& dm, + void cal_postSCF_exx( + const elecstate::DensityMatrix& dm, const MPI_Comm& mpi_comm_in, const UnitCell& ucell, const K_Vectors& kv, diff --git a/source/module_ri/RPA_LRI.hpp b/source/module_ri/RPA_LRI.hpp index 79c851fa3a..b4f59b72bc 100644 --- a/source/module_ri/RPA_LRI.hpp +++ b/source/module_ri/RPA_LRI.hpp @@ -57,7 +57,7 @@ void RPA_LRI::cal_rpa_cv(const UnitCell& ucell) = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); std::pair>>, - std::array>>, 3>> + std::map, 3>>>> Cs_dCs = exx_lri_rpa.cv.cal_Cs_dCs(ucell, list_As_Cs.first, list_As_Cs.second[0], @@ -73,7 +73,8 @@ void RPA_LRI::cal_rpa_cv(const UnitCell& ucell) } template -void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix& dm, +void RPA_LRI::cal_postSCF_exx( + const elecstate::DensityMatrix& dm, const MPI_Comm& mpi_comm_in, const UnitCell& ucell, const K_Vectors& kv, @@ -106,10 +107,11 @@ void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix // set parameters for bare Coulomb potential GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; GlobalC::exx_info.info_global.hybrid_alpha = 1; + GlobalC::exx_info.info_global.hybrid_beta = 0; GlobalC::exx_info.info_ri.ccp_rmesh_times = PARAM.inp.rpa_ccp_rmesh_times; exx_lri_rpa.init(mpi_comm_in, ucell, kv, orb); - exx_lri_rpa.cal_exx_ions(ucell,PARAM.inp.out_ri_cv); + exx_lri_rpa.cal_exx_ions(ucell, PARAM.inp.out_ri_cv); if (exx_spacegroup_symmetry && PARAM.inp.exx_symmetry_realspace) { exx_lri_rpa.cal_exx_elec(Ds, ucell,*dm.get_paraV_pointer(), &symrot); diff --git a/source/module_ri/conv_coulomb_pot_k.cpp b/source/module_ri/conv_coulomb_pot_k.cpp index f8e349574b..0cbe5a205c 100644 --- a/source/module_ri/conv_coulomb_pot_k.cpp +++ b/source/module_ri/conv_coulomb_pot_k.cpp @@ -1,129 +1,200 @@ #include "conv_coulomb_pot_k.h" + #include "../module_base/constants.h" -#include "module_parameter/parameter.h" +#include "../module_base/math_erf_complex.h" #include "../module_basis/module_ao/ORB_atomic_lm.h" #include "../module_hamilt_pw/hamilt_pwdft/global.h" - +#include "module_parameter/parameter.h" namespace Conv_Coulomb_Pot_K { - std::vector cal_psi_ccp( - const std::vector & psif) - { - std::vector psik2_ccp(psif.size()); - for( size_t ik=0; ik cal_psi_hf( - const std::vector &psif, - const std::vector &k_radial, - const double hf_Rcut) - { - std::vector psik2_ccp(psif.size()); - for (size_t ik = 0; ik < psif.size(); ++ik) - { psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * hf_Rcut)); } - return psik2_ccp; - } - - - std::vector cal_psi_erfc( - const std::vector & psif, - const std::vector & k_radial, - const double hse_omega) - { - std::vector psik2_ccp(psif.size()); - for( size_t ik=0; ik cal_psi_erf( - const std::vector & psif, - const std::vector & k_radial, - const double hse_omega, - const double hf_Rcut) - { - std::vector psik2_ccp(psif.size()); - for( size_t ik=0; ik cal_psi_ccp(const std::vector& psif, const double hybrid_alpha) +{ + std::vector psik2_ccp(psif.size()); + for (size_t ik = 0; ik < psif.size(); ++ik) + psik2_ccp[ik] = hybrid_alpha * ModuleBase::FOUR_PI * psif[ik]; + return psik2_ccp; +} +std::vector cal_psi_ccp_cam(const std::vector& psif, + const std::vector& k_radial, + const double omega, + const double hybrid_alpha, + const double hybrid_beta) +{ + std::vector psik2_ccp(psif.size()); + for (size_t ik = 0; ik < psif.size(); ++ik) + { + double fock_part = 1 - std::exp(-(k_radial[ik] * k_radial[ik]) / (4 * omega * omega)); + psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (hybrid_alpha + hybrid_beta * fock_part); + } + return psik2_ccp; +} - template<> - Numerical_Orbital_Lm cal_orbs_ccp( - const Numerical_Orbital_Lm &orbs, - const Ccp_Type &ccp_type, - const std::map ¶meter, - const double rmesh_times) - { - std::vector psik2_ccp; - switch(ccp_type) - { - case Ccp_Type::Ccp: - psik2_ccp = cal_psi_ccp( orbs.get_psif() ); break; - case Ccp_Type::Hf: - psik2_ccp = cal_psi_hf( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hf_Rcut")); break; - case Ccp_Type::Erfc: - psik2_ccp = cal_psi_erfc( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega") ); break; - case Ccp_Type::Erf: - psik2_ccp = cal_psi_erf( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega"), parameter.at("hf_Rcut") ); break; - default: - throw( std::string(__FILE__) + " line " + std::to_string(__LINE__) ); break; - } +// rongshi add 2022-07-27 +// Sphere truction -- Spencer +std::vector cal_psi_hf(const std::vector& psif, + const std::vector& k_radial, + const int Rcut_type, + const double hybrid_alpha, + const double Rc) +{ + std::vector psik2_ccp(psif.size()); + double Rw = 1.092 * Rc; + double gamma = 5.0 / Rc; + double dr = 0.01; + int nr = static_cast(5 * Rc / dr); + for (size_t ik = 0; ik < psif.size(); ++ik) + { + if (Rcut_type == 0) + { + psik2_ccp[ik] = hybrid_alpha * ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * Rc)); + } + else if (Rcut_type == 1) + { + double sum_r = 0; + for (size_t ir = 0; ir != nr; ++ir) + { + double r = dr * ir; + sum_r += (std::erfc(gamma * r) + + 0.5 * std::erfc((std::log(r) - std::log(Rc)) / std::log(1.092)) * std::erf(gamma * r)) + * std::sin(r * k_radial[ik]); + } + psik2_ccp[ik] = hybrid_alpha * ModuleBase::FOUR_PI * psif[ik] * dr * sum_r * k_radial[ik]; + } + } + return psik2_ccp; +} - const double dr = orbs.get_rab().back(); - const int Nr = (static_cast(orbs.getNr()*rmesh_times)) | 1; +std::vector cal_psi_erfc(const std::vector& psif, + const std::vector& k_radial, + const double hse_omega, + const double hybrid_beta) +{ + std::vector psik2_ccp(psif.size()); + for (size_t ik = 0; ik < psif.size(); ++ik) + psik2_ccp[ik] = hybrid_beta * ModuleBase::FOUR_PI * psif[ik] + * (1 - std::exp(-(k_radial[ik] * k_radial[ik]) / (4 * hse_omega * hse_omega))); + return psik2_ccp; +} - std::vector rab(Nr); - for( size_t ir=0; ir cal_psi_cam(const std::vector& psif, + const std::vector& k_radial, + const double omega, + const double hybrid_alpha, + const double hybrid_beta, + const int Rcut_type, + const double Rc) +{ + double eps = 1e-14; + std::vector psik2_ccp(psif.size()); + for (size_t ik = 0; ik < psif.size(); ++ik) + { + double coulomb_part = 1 - std::cos(k_radial[ik] * Rc); + double temp0 = std::cos(k_radial[ik] * Rc) * std::erfc(omega * Rc); + double temp1 = std::exp(-(k_radial[ik] * k_radial[ik]) / (4 * omega * omega)); + std::complex temp2 = std::complex(0, 0); + std::complex temp3 = std::complex(0, 0); + if (temp1 >= eps) + { + temp2 = ModuleBase::ErrorFunc::erf(0.5 * (ModuleBase::IMAG_UNIT * k_radial[ik] + 2 * omega * omega * Rc) + / omega); + temp3 = ModuleBase::NEG_IMAG_UNIT + * ModuleBase::ErrorFunc::erfi(0.5 * k_radial[ik] / omega + ModuleBase::IMAG_UNIT * omega * Rc); + } + std::complex fock_part = -0.5 * (-2 + 2 * temp0 + temp1 * (temp2 + temp3)); + psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (hybrid_alpha * coulomb_part + hybrid_beta * fock_part.real()); + } + return psik2_ccp; +} - std::vector r_radial(Nr); - for( size_t ir=0; ir +Numerical_Orbital_Lm cal_orbs_ccp(const Numerical_Orbital_Lm& orbs, + const Ccp_Type& ccp_type, + const std::map& parameter, + const double rmesh_times) +{ + std::vector psik2_ccp; + switch (ccp_type) + { + case Ccp_Type::Ccp: + psik2_ccp = cal_psi_ccp(orbs.get_psif(), parameter.at("hybrid_alpha")); + break; + case Ccp_Type::Hf: + psik2_ccp = cal_psi_hf(orbs.get_psif(), + orbs.get_k_radial(), + parameter.at("Rcut_type"), + parameter.at("hybrid_alpha"), + parameter.at("hf_Rcut")); + break; + case Ccp_Type::Erfc: + psik2_ccp = cal_psi_erfc(orbs.get_psif(), + orbs.get_k_radial(), + parameter.at("hse_omega"), + parameter.at("hybrid_beta")); + break; + case Ccp_Type::Cam: + psik2_ccp = cal_psi_cam(orbs.get_psif(), + orbs.get_k_radial(), + parameter.at("hse_omega"), + parameter.at("hybrid_alpha"), + parameter.at("hybrid_beta"), + parameter.at("Rcut_type"), + parameter.at("hf_Rcut")); + break; + case Ccp_Type::Ccp_Cam: + psik2_ccp = cal_psi_ccp_cam(orbs.get_psif(), + orbs.get_k_radial(), + parameter.at("hse_omega"), + parameter.at("hybrid_alpha"), + parameter.at("hybrid_beta")); + break; + default: + throw(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line " + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); + break; + } - Numerical_Orbital_Lm orbs_ccp; - orbs_ccp.set_orbital_info( - orbs.getLabel(), - orbs.getType(), - orbs.getL(), - orbs.getChi(), - Nr, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), - ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), - Numerical_Orbital_Lm::Psi_Type::Psik2, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2_ccp), - orbs.getNk(), - orbs.getDk(), - orbs.getDruniform(), - false, - true, PARAM.inp.cal_force); - return orbs_ccp; - } + const double dr = orbs.get_rab().back(); + const int Nr = (static_cast(orbs.getNr() * rmesh_times)) | 1; + std::vector rab(Nr); + for (size_t ir = 0; ir < std::min(orbs.getNr(), Nr); ++ir) + rab[ir] = orbs.getRab(ir); + for (size_t ir = orbs.getNr(); ir < Nr; ++ir) + rab[ir] = dr; + std::vector r_radial(Nr); + for (size_t ir = 0; ir < std::min(orbs.getNr(), Nr); ++ir) + r_radial[ir] = orbs.getRadial(ir); + for (size_t ir = orbs.getNr(); ir < Nr; ++ir) + r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr; - template<> - double get_rmesh_proportion( - const Numerical_Orbital_Lm &orbs, - const double psi_threshold) - { - for(int ir=orbs.getNr()-1; ir>=0; --ir) - { - if(std::abs(orbs.getPsi(ir))>=psi_threshold) - { return static_cast(ir)/orbs.getNr(); } - } - return 0.0; - } + Numerical_Orbital_Lm orbs_ccp; + orbs_ccp.set_orbital_info(orbs.getLabel(), + orbs.getType(), + orbs.getL(), + orbs.getChi(), + Nr, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), + ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), + Numerical_Orbital_Lm::Psi_Type::Psik2, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2_ccp), + orbs.getNk(), + orbs.getDk(), + orbs.getDruniform(), + false, + true, + PARAM.inp.cal_force); + return orbs_ccp; +} +template <> +double get_rmesh_proportion(const Numerical_Orbital_Lm& orbs, const double psi_threshold) +{ + for (int ir = orbs.getNr() - 1; ir >= 0; --ir) + { + if (std::abs(orbs.getPsi(ir)) >= psi_threshold) + return static_cast(ir) / orbs.getNr(); + } + return 0.0; } + +} // namespace Conv_Coulomb_Pot_K diff --git a/source/module_ri/conv_coulomb_pot_k.h b/source/module_ri/conv_coulomb_pot_k.h index 02f43e921d..b84f723585 100644 --- a/source/module_ri/conv_coulomb_pot_k.h +++ b/source/module_ri/conv_coulomb_pot_k.h @@ -1,47 +1,69 @@ #ifndef CONV_COULOMB_POT_K_H #define CONV_COULOMB_POT_K_H -#include +#include "module_cell/klist.h" + #include #include +#include namespace Conv_Coulomb_Pot_K { - enum class Ccp_Type{ // parameter: - Ccp, // - Hf, // "hf_Rcut" - Erfc, // "hse_omega" - Erf}; // "hse_omega", "hf_Rcut" - - template T cal_orbs_ccp( - const T &orbs, - const Ccp_Type &ccp_type, - const std::map ¶meter, - const double rmesh_times); - - //private: - template< typename T > double get_rmesh_proportion( - const T &orbs, - const double psi_threshold); - - //private: - std::vector cal_psi_ccp( - const std::vector & psif); - std::vector cal_psi_hf( - const std::vector &psif, - const std::vector &k_radial, - const double hf_Rcut); - std::vector cal_psi_hse( - const std::vector & psif, - const std::vector & k_radial, - const double hse_omega); - // added by jghan, 2024-07-06 - std::vector cal_psi_erf( - const std::vector & psif, - const std::vector & k_radial, - const double hse_omega, - const double hf_Rcut); -} +enum class Ccp_Type +{ // parameter: + // bare Coulomb + // 1/r + Ccp, // "hybrid_alpha" + // Spencer-Alavi truncated bare Coulomb + Hf, // "hf_Rcut", "hybrid_alpha" + // short-range Coulomb + // erfc(omega * r) / r + Erfc, // "hse_omega", "hybrid_beta" + // long-range Coulomb + // erf(omega * r) / r + Erf, //"hse_omega" + // Coulomb-attenuating method for truncated range-separated Coulomb + Cam, // "hse_omega", "hybrid_alpha", "hybrid_beta", "hf_Rcut" + // Coulomb-attenuating method for range-separated Coulomb + // (alpha + beta * erfc(omega * r)) / r + Ccp_Cam // "hse_omega", "hybrid_alpha", "hybrid_beta" +}; + +template +T cal_orbs_ccp(const T& orbs, + const Ccp_Type& ccp_type, + const std::map& parameter, + const double rmesh_times); + +// private: +template +double get_rmesh_proportion(const T& orbs, const double psi_threshold); + +// private: +std::vector cal_psi_ccp(const std::vector& psif, const double hybrid_alpha); +std::vector cal_psi_hf(const std::vector& psif, + const std::vector& k_radial, + const int Rcut_type, + const double hybrid_alpha, + const double Rc); +std::vector cal_psi_erfc(const std::vector& psif, + const std::vector& k_radial, + const double hse_omega, + const double hybrid_beta); +std::vector cal_psi_cam(const std::vector& psif, + const std::vector& k_radial, + const double omega, + const double hybrid_alpha, + const double hybrid_beta, + const int Rcut_type, + const double Rc); + +std::vector cal_psi_ccp_cam(const std::vector& psif, + const std::vector& k_radial, + const double omega, + const double hybrid_alpha, + const double hybrid_beta); +} // namespace Conv_Coulomb_Pot_K #include "conv_coulomb_pot_k.hpp" diff --git a/source/module_ri/ewald_Vq.h b/source/module_ri/ewald_Vq.h new file mode 100644 index 0000000000..4f7751bdd3 --- /dev/null +++ b/source/module_ri/ewald_Vq.h @@ -0,0 +1,229 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-03-08 +//======================= + +#ifndef EWALD_VQ_H +#define EWALD_VQ_H + +#include "LRI_CV.h" +#include "gaussian_abfs.h" +#include "module_base/element_basis_index.h" +#include "module_cell/klist.h" +#include "module_hamilt_general/module_xc/exx_info.h" +#include "module_parameter/parameter.h" + +#include +#include +#include +#include + +template +class Ewald_Vq +{ + /** + * @brief The Ewald summation decomposes the bare Coulomb interaction into two components: + * the short-range contribution, evaluated in real space, and the long-range contribution, + * computed in reciprocal space. A similar strategy can be employed for calculating four-center + * full-range Coulomb integrals Vq = (\psi\psi|1/r|\psi\psi) in reciprocal space. + * To use: + * 1. Ewald_Vq evq + * 2. evq.init + * 3. evq.init_ions -> relate to latvec + * 4. evq.cal_Vq -> return full-range Vq + * 5. evq.cal_Vs -> return FT of Vq + */ + private: + using TA = int; + using Tcell = int; + static constexpr std::size_t Ndim = 3; + using TC = std::array; + using TAC = std::pair; + + using TK = std::array; + using TAK = std::pair; + + public: + Ewald_Vq(const Exx_Info::Exx_Info_RI& info_in) + : info(info_in) + { + } + + void init(const UnitCell& ucell, + const LCAO_Orbitals& orb, + const MPI_Comm& mpi_comm_in, + const K_Vectors* kv_in, + std::vector>>& lcaos_in, + std::vector>>& abfs_in, + const std::map& parameter, + ORB_gaunt_table& MGT_in); + + void init_ions(const UnitCell& ucell, const std::array& period_Vs_NAO); + + double get_singular_chi(const UnitCell& ucell, const Singular_Value::Fq_type& fq_type, const double& qdiv); + + inline std::map>>> cal_Vq( + const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in); // return Vq [0, Nk) + inline std::map>, Ndim>>> cal_dVq( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in); // return Vq [0, Nk) + + inline std::map>> cal_Vs(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in); + inline std::map, Ndim>>> cal_dVs( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in); + + private: + const Exx_Info::Exx_Info_RI& info; + LRI_CV cv; + Gaussian_Abfs gaussian_abfs; + const K_Vectors* p_kv; + std::vector> kvec_c; + // std::vector wk; + MPI_Comm mpi_comm; + ModuleBase::realArray gaunt; + std::array nmp; + const double ewald_lambda = 1.0; + + std::vector>> multipole; + ModuleBase::Element_Basis_Index::IndexLNM index_abfs; + + std::vector lcaos_rcut; + std::vector g_lcaos_rcut; + std::vector g_abfs_ccp_rcut; + + const int nspin0 = std::map{{1, 1}, {2, 2}, {4, 1}}.at(PARAM.inp.nspin); + int nks0; + std::vector atoms_vec; + + std::vector>> g_lcaos; + std::vector>> g_abfs; + std::vector>> g_abfs_ccp; + + /* + MPI distribute + distribute_atoms_periods: + - list_A0 / list_A1 : {ia0, {ia1, R}} ; range -> [-Rmax, Rmax) + - list_A0_k / list_A1_k : {ia0, {ia1, ik}} ; range -> [-Nk/2, Nk/2) + + distribute_atoms: + - list_A0_pair_R / list_A1_pair_R : {ia0, ia1} for R ; range -> [-Rmax, + Rmax) + - list_A0_pair_k / list_A1_pair_k : {ia0, ia1} for k ; range -> [-Nk/2, + Nk/2) + - list_A0_pair_R_period / list_A1_pair_R_period : {ia0, ia1} for R ; range + -> match with kmesh + */ + std::vector list_A0; + std::vector list_A1; + std::vector list_A0_k; + std::vector list_A1_k; + std::vector list_A0_pair_R; + std::vector list_A1_pair_R; + std::vector list_A0_pair_R_period; + std::vector list_A1_pair_R_period; + std::vector list_A0_pair_k; + std::vector list_A1_pair_k; + + private: + inline std::map>> cal_Vs_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1); + inline std::map, Ndim>>> cal_dVs_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1); + + inline std::map>> cal_Vs_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_in); + inline std::map, Ndim>>> cal_dVs_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_in); + template + std::map> set_Vs_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_in, + std::map>& Vs_dVs_gauss_in); + + template + using T_func_DPget_Vq_dVq + = std::function& tau)>; + inline std::map>>> cal_Vq_gauss( + const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi); // return Vq [-Nk/2, Nk/2) + inline std::map>, Ndim>>> cal_dVq_gauss( + const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi); // return dVq [-Nk/2, Nk/2) + template + std::map> set_Vq_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const int& shift_for_mpi, + const T_func_DPget_Vq_dVq& func_DPget_Vq_dVq); + + inline std::map>>> cal_Vq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_minus_gauss); // return Vq [0, Nk) + inline std::map>, Ndim>>> cal_dVq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_minus_gauss); // return Vq [0, Nk) + template + std::map> set_Vq_dVq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_minus_gauss); + + template + using T_func_DPcal_Vq_dVq_minus_gauss + = std::function>(std::map>& Vs_dVs_minus_gauss)>; + template + using T_func_DPcal_Vq_dVq_gauss = std::function>(const int& shift_for_mpi)>; + template + std::map> set_Vq_dVq( + const UnitCell& ucell, + const std::vector& list_A0_pair_k, + const std::vector& list_A1_pair_k, + std::map>& Vs_dVs_minus_gauss_in, + const T_func_DPcal_Vq_dVq_minus_gauss& func_cal_Vq_dVq_minus_gauss, + const T_func_DPcal_Vq_dVq_gauss& func_cal_Vq_dVq_gauss); // return Vq [0, Nk) + + template + std::map> set_Vs_dVs(const UnitCell& ucell, + const std::vector& list_A0_pair_R, + const std::vector& list_A1_pair_R, + std::map>& Vq); + + std::vector>> init_gauss( + std::vector>>& orb_in); + + inline double cal_V_Rcut(const int it0, const int it1); + inline double get_Rcut_max(const int it0, const int it1); +}; +#include "ewald_Vq.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/ewald_Vq.hpp b/source/module_ri/ewald_Vq.hpp new file mode 100644 index 0000000000..f2e5ab9161 --- /dev/null +++ b/source/module_ri/ewald_Vq.hpp @@ -0,0 +1,891 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-03-08 +//======================= + +#ifndef EWALD_VQ_HPP +#define EWALD_VQ_HPP + +#include +#include +#include + +// #include +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "conv_coulomb_pot_k.h" +#include "exx_abfs-abfs_index.h" +#include "exx_abfs-construct_orbs.h" +#include "gaussian_abfs.h" +#include "module_base/element_basis_index.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +#include "singular_value.h" + +#include + +template +void Ewald_Vq::init(const UnitCell& ucell, + const LCAO_Orbitals& orb, + const MPI_Comm& mpi_comm_in, + const K_Vectors* kv_in, + std::vector>>& lcaos_in, + std::vector>>& abfs_in, + const std::map& parameter, + ORB_gaunt_table& MGT_in) +{ + ModuleBase::TITLE("Ewald_Vq", "init"); + ModuleBase::timer::tick("Ewald_Vq", "init"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = kv_in; + this->nks0 = this->p_kv->get_nkstot_full() / this->nspin0; + this->kvec_c.resize(this->nks0); + + this->g_lcaos = this->init_gauss(lcaos_in); + this->g_abfs = this->init_gauss(abfs_in); + this->g_abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->g_abfs, + this->info.ccp_type, + parameter, + this->info.ccp_rmesh_times); + this->multipole = Exx_Abfs::Construct_Orbs::get_multipole(abfs_in); + this->lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(lcaos_in); + this->g_lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->g_lcaos); + this->g_abfs_ccp_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->g_abfs_ccp); + + const ModuleBase::Element_Basis_Index::Range range_abfs = Exx_Abfs::Abfs_Index::construct_range(abfs_in); + this->index_abfs = ModuleBase::Element_Basis_Index::construct_index(range_abfs); + + this->cv + .set_orbitals(ucell, orb, this->g_lcaos, this->g_abfs, this->g_abfs_ccp, this->info.kmesh_times, MGT_in, false, false); + this->gaunt.create(MGT_in.Gaunt_Coefficients.getBound1(), + MGT_in.Gaunt_Coefficients.getBound2(), + MGT_in.Gaunt_Coefficients.getBound3()); + this->gaunt = MGT_in.Gaunt_Coefficients; + + this->atoms_vec.resize(ucell.nat); + std::iota(this->atoms_vec.begin(), this->atoms_vec.end(), 0); + this->nmp = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + ModuleBase::timer::tick("Ewald_Vq", "init"); +} + +template +void Ewald_Vq::init_ions(const UnitCell& ucell, const std::array& period_Vs_NAO) +{ + ModuleBase::TITLE("Ewald_Vq", "init_ions"); + ModuleBase::timer::tick("Ewald_Vq", "init_ions"); + + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, this->g_lcaos_rcut); + + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, this->atoms_vec, period_Vs, 2, false); + + this->list_A0 = list_As_Vs.first; + this->list_A1 = list_As_Vs.second[0]; + + const std::array Nks = {this->nks0}; + const std::pair, std::vector>>> list_As_Vq + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, this->atoms_vec, Nks, 2, false); + this->list_A0_k = list_As_Vq.first; + this->list_A1_k = list_As_Vq.second[0]; + + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, period_Vs_NAO, 2, false); + this->list_A0_pair_R = list_As_Vs_atoms.first; + this->list_A1_pair_R = list_As_Vs_atoms.second[0]; + + const std::pair, std::vector>>> list_As_Vs_atoms_period + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, this->nmp, 2, false); + this->list_A0_pair_R_period = list_As_Vs_atoms_period.first; + this->list_A1_pair_R_period = list_As_Vs_atoms_period.second[0]; + + const std::pair, std::vector>>> list_As_Vq_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, Nks, 2, false); + this->list_A0_pair_k = list_As_Vq_atoms.first; + this->list_A1_pair_k = list_As_Vq_atoms.second[0]; + + for (size_t ik = 0; ik != this->nks0; ++ik) + this->kvec_c[ik] = this->p_kv->kvec_c_full[ik]; + + std::vector> neg_kvec(this->nks0); + std::transform(this->kvec_c.begin(), + this->kvec_c.end(), + neg_kvec.begin(), + [](ModuleBase::Vector3& vec) -> ModuleBase::Vector3 { return -vec; }); + this->gaussian_abfs.init(ucell, 2 * GlobalC::exx_info.info_ri.abfs_Lmax + 1, neg_kvec, ucell.G, this->ewald_lambda); + + ModuleBase::timer::tick("Ewald_Vq", "init_ions"); +} + +template +double Ewald_Vq::get_singular_chi(const UnitCell& ucell, const Singular_Value::Fq_type& fq_type, const double& qdiv) +{ + ModuleBase::TITLE("Ewald_Vq", "get_singular_chi"); + ModuleBase::timer::tick("Ewald_Vq", "get_singular_chi"); + + double chi = 0.0; + switch (fq_type) + { + case Singular_Value::Fq_type::Type_0: + chi = Singular_Value::cal_type_0(ucell, this->kvec_c, qdiv, 100, 30, 1e-6, 3); + break; + case Singular_Value::Fq_type::Type_1: + chi = Singular_Value::cal_type_1(ucell, this->nmp, qdiv, 1, 5, 1e-4); + break; + default: + throw std::domain_error(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + break; + } + + ModuleBase::timer::tick("Ewald_Vq", "get_singular_chi"); + return chi; +} + +template +auto Ewald_Vq::cal_Vs_gauss(const UnitCell& ucell, const std::vector& list_A0, const std::vector& list_A1) + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_gauss"); + + std::map flags = {{"writable_Vws", true}}; + std::map>> Vs_gauss = this->cv.cal_Vs(ucell, list_A0, list_A1, flags); + this->cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_gauss"); + return Vs_gauss; +} + +template +auto Ewald_Vq::cal_dVs_gauss(const UnitCell& ucell, const std::vector& list_A0, const std::vector& list_A1) + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_gauss"); + + std::map flags = {{"writable_dVws", true}}; + + std::map, Ndim>>> dVs_gauss + = this->cv.cal_dVs(ucell, list_A0, list_A1, flags); + this->cv.dVws = LRI_CV_Tools::get_dCVws(ucell, dVs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_gauss"); + return dVs_gauss; +} + +template +auto Ewald_Vq::cal_Vs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_in) + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_minus_gauss"); + + std::map>> Vs_gauss = this->cal_Vs_gauss(ucell, list_A0, list_A1); + std::map>> Vs_minus_gauss + = this->set_Vs_dVs_minus_gauss(ucell, list_A0, list_A1, Vs_in, Vs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_minus_gauss"); + return Vs_minus_gauss; +} + +template +auto Ewald_Vq::cal_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_in) + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_minus_gauss"); + + std::map, Ndim>>> dVs_gauss = this->cal_dVs_gauss(list_A0, list_A1); + std::map, Ndim>>> dVs_minus_gauss + = this->set_Vs_dVs_minus_gauss(ucell, list_A0, list_A1, dVs_in, dVs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_minus_gauss"); + return dVs_minus_gauss; +} + +template +double Ewald_Vq::cal_V_Rcut(const int it0, const int it1) +{ + return this->g_abfs_ccp_rcut[it0] + this->g_lcaos_rcut[it1]; +} + +template +double Ewald_Vq::get_Rcut_max(const int it0, const int it1) +{ + double lcaos_rmax = this->lcaos_rcut[it0] * this->info.ccp_rmesh_times + this->lcaos_rcut[it1]; + double g_lcaos_rmax = this->g_lcaos_rcut[it0] * this->info.ccp_rmesh_times + this->g_lcaos_rcut[it1]; + return std::min(lcaos_rmax, g_lcaos_rmax); +} + +template +template +auto Ewald_Vq::set_Vs_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_in, + std::map>& Vs_dVs_gauss_in) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> pVs_dVs_gauss; +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat0 = list_A0[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const TA iat1 = list_A1[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const TC& cell1 = list_A1[i1].second; + + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + + const double Rcut = std::min(this->cal_V_Rcut(it0, it1), this->cal_V_Rcut(it1, it0)); + const Abfs::Vector3_Order R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + if (R_delta.norm() * ucell.lat0 < Rcut) + { + const size_t size0 = this->index_abfs[it0].count_size; + const size_t size1 = this->index_abfs[it1].count_size; + Tresult data; + LRI_CV_Tools::init_elem(data, size0, size1); + + // pA * pB * V(R)_gauss + for (int l0 = 0; l0 != this->g_abfs_ccp[it0].size(); ++l0) + { + for (int l1 = 0; l1 != this->g_abfs[it1].size(); ++l1) + { + for (size_t n0 = 0; n0 != this->g_abfs_ccp[it0][l0].size(); ++n0) + { + const double pA = this->multipole[it0][l0][n0]; + for (size_t n1 = 0; n1 != this->g_abfs[it1][l1].size(); ++n1) + { + const double pB = this->multipole[it1][l1][n1]; + Tin_convert pp = RI::Global_Func::convert(pA * pB); + for (size_t m0 = 0; m0 != 2 * l0 + 1; ++m0) + { + for (size_t m1 = 0; m1 != 2 * l1 + 1; ++m1) + { + const size_t index0 = this->index_abfs[it0][l0][n0][m0]; + const size_t index1 = this->index_abfs[it1][l1][n1][m1]; + + LRI_CV_Tools::add_elem(data, + index0, + index1, + Vs_dVs_gauss_in[list_A0[i0]][list_A1[i1]], + index0, + index1, + pp); + } + } + } + } + } + } +#pragma omp critical(Ewald_Vq_set_Vs_dVs_minus_gauss) + pVs_dVs_gauss[list_A0[i0]][list_A1[i1]] = data; + } + } + } + + std::map> Vs_dVs_minus_gauss = LRI_CV_Tools::minus(Vs_dVs_in, pVs_dVs_gauss); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + return Vs_dVs_minus_gauss; +} + +template +auto Ewald_Vq::cal_Vq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_gauss"); + + const T_func_DPget_Vq_dVq>> func_DPget_Vq = std::bind(&Gaussian_Abfs::get_Vq, + &this->gaussian_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + chi, + std::placeholders::_4, + this->gaunt); + auto Vq_gauss = this->set_Vq_dVq_gauss(ucell, list_A0_k, list_A1_k, shift_for_mpi, func_DPget_Vq); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_gauss"); + return Vq_gauss; +} + +template +auto Ewald_Vq::cal_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_gauss"); + + const T_func_DPget_Vq_dVq>, Ndim>> func_DPget_dVq + = std::bind(&Gaussian_Abfs::get_dVq, + &this->gaussian_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + chi, + std::placeholders::_4, + this->gaunt); + + using namespace RI::Array_Operator; + std::map>, Ndim>>> dVq_gauss; + auto res = this->set_Vq_dVq_gauss(ucell, list_A0_k, list_A1_k, shift_for_mpi, func_DPget_dVq); + + for (size_t i0 = 0; i0 < list_A0_k.size(); ++i0) + { + const TA iat0 = list_A0_k[i0]; + const int it0 = ucell.iat2it[iat0]; + for (size_t i1 = 0; i1 < list_A1_k.size(); ++i1) + { + const TA iat1 = list_A1_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + if (iat0 != iat1) + { + const int ik = list_A1_k[i1].second[0]; + const TAK index0 = std::make_pair(iat1, TK{ik}); + dVq_gauss[iat0][index0] = -res[list_A0_k[i0]][list_A1_k[i1]]; + const TAK index1 = std::make_pair(iat0, TK{ik}); + dVq_gauss[iat1][index1] = res[list_A0_k[i0]][list_A1_k[i1]]; + } + else + dVq_gauss[list_A0_k[i0]][list_A1_k[i1]] = res[list_A0_k[i0]][list_A1_k[i1]]; + } + } + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_gauss"); + return dVq_gauss; +} + +template +template +auto Ewald_Vq::set_Vq_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const int& shift_for_mpi, + const T_func_DPget_Vq_dVq& func_DPget_Vq_dVq) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_gauss"); + + std::map> Vq_dVq_gauss_out; + +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0_k.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1_k.size(); ++i1) + { + const TA iat0 = list_A0_k[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + + const TA iat1 = list_A1_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const size_t ik = list_A1_k[i1].second[0] + shift_for_mpi; + + const ModuleBase::Vector3 tau = tau0 - tau1; + auto data = func_DPget_Vq_dVq(this->g_abfs_ccp[it0].size() - 1, this->g_abfs[it1].size() - 1, ik, tau); + +#pragma omp critical(Ewald_Vq_set_Vq_dVq_gauss) + Vq_dVq_gauss_out[list_A0_k[i0]][list_A1_k[i1]] = data; + } + } + + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_gauss"); + return Vq_dVq_gauss_out; +} + +template +auto Ewald_Vq::cal_Vq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_minus_gauss) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_minus_gauss"); + + auto Vq_minus_gauss + = this->set_Vq_dVq_minus_gauss>>(ucell, list_A0, list_A1, Vs_minus_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_minus_gauss"); + return Vq_minus_gauss; +} + +template +auto Ewald_Vq::cal_dVq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_minus_gauss) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_minus_gauss"); + + auto dVq_minus_gauss + = this->set_Vq_dVq_minus_gauss>, Ndim>>(ucell, + list_A0, + list_A1, + dVs_minus_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_minus_gauss"); + return dVq_minus_gauss; +} + +template +template +auto Ewald_Vq::set_Vq_dVq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_minus_gauss) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> datas; + + // auto start = std::chrono::system_clock::now(); + +#pragma omp parallel + { + std::map> local_datas; + +#pragma omp for schedule(dynamic) nowait + for (size_t ik = 0; ik != this->nks0; ++ik) + { + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat0 = list_A0[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const TA iat1 = list_A1[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const TC& cell1 = list_A1[i1].second; + + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const double Rcut = std::min(this->get_Rcut_max(it0, it1), this->get_Rcut_max(it1, it0)); + const ModuleBase::Vector3 R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + + if (R_delta.norm() * ucell.lat0 < Rcut) + { + const std::complex phase + = std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT + * (this->kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1) * ucell.latvec))); + + Tout Vs_dVs_tmp = LRI_CV_Tools::mul2( + phase, + LRI_CV_Tools::convert(std::move(Vs_dVs_minus_gauss[iat0][list_A1[i1]]))); + + const TAK index = std::make_pair(iat1, TK{static_cast(ik)}); + if (!LRI_CV_Tools::exist(local_datas[iat0][index])) + local_datas[iat0][index] = Vs_dVs_tmp; + else + local_datas[iat0][index] = local_datas[iat0][index] + Vs_dVs_tmp; + } + } + } + } + +#pragma omp critical(Ewald_Vq_set_Vq_dVq_minus_gauss) + { + for (auto it0 = local_datas.begin(); it0 != local_datas.end(); ++it0) + { + const TA& key0 = it0->first; + std::map& map1 = it0->second; + for (auto it1 = map1.begin(); it1 != map1.end(); ++it1) + { + const TAK& key1 = it1->first; + Tout& value = it1->second; + + if (!LRI_CV_Tools::exist(datas[key0][key1])) + datas[key0][key1] = value; + else + datas[key0][key1] = datas[key0][key1] + value; + } + } + } + } + + // auto end = std::chrono::system_clock::now(); + // auto duration = std::chrono::duration_cast(end + // - start); std::cout << "set_Vq_dVq_minus_gauss Time: " + // << double(duration.count()) * + // std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + return datas; +} + +template +auto Ewald_Vq::cal_Vq(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq"); + + std::map>> Vs_minus_gauss = this->cal_Vs_minus_gauss(ucell, + this->list_A0, + this->list_A1, + Vs_in); //{ia0, {ia1, R}} + const T_func_DPcal_Vq_dVq_minus_gauss>, RI::Tensor> func_cal_Vq_minus_gauss + = std::bind(&Ewald_Vq::cal_Vq_minus_gauss, + this, + std::ref(ucell), + this->list_A0_pair_R, + this->list_A1_pair_R, + std::placeholders::_1); + const T_func_DPcal_Vq_dVq_gauss>> func_cal_Vq_gauss + = std::bind(&Ewald_Vq::cal_Vq_gauss, + this, + std::ref(ucell), + this->list_A0_k, + this->list_A1_k, + chi, + std::placeholders::_1); + + auto Vq = this->set_Vq_dVq(ucell, + this->list_A0_pair_k, + this->list_A1_pair_k, + Vs_minus_gauss, + func_cal_Vq_minus_gauss, + func_cal_Vq_gauss); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq"); + return Vq; +} + +template +auto Ewald_Vq::cal_dVq(const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq"); + + std::map, Ndim>>> dVs_minus_gauss + = this->cal_dVs_minus_gauss(ucell, + this->list_A0, + this->list_A1, + dVs_in); //{ia0, {ia1, R}} + const T_func_DPcal_Vq_dVq_minus_gauss>, Ndim>, + std::array, Ndim>> + func_cal_dVq_minus_gauss = std::bind(&Ewald_Vq::cal_dVq_minus_gauss, + this, + std::ref(ucell), + this->list_A0_pair_R, + this->list_A1_pair_R, + std::placeholders::_1); + const T_func_DPcal_Vq_dVq_gauss>, Ndim>> func_cal_dVq_gauss + = std::bind(&Ewald_Vq::cal_dVq_gauss, + this, + std::ref(ucell), + this->list_A0_k, + this->list_A1_k, + chi, + std::placeholders::_1); + + auto dVq = this->set_Vq_dVq(ucell, + this->list_A0_pair_k, + this->list_A1_pair_k, + dVs_minus_gauss, + func_cal_dVq_minus_gauss, + func_cal_dVq_gauss); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq"); + return dVq; +} + +template +template +auto Ewald_Vq::set_Vq_dVq(const UnitCell& ucell, + const std::vector& list_A0_pair_k, + const std::vector& list_A1_pair_k, + std::map>& Vs_dVs_minus_gauss_in, + const T_func_DPcal_Vq_dVq_minus_gauss& func_cal_Vq_dVq_minus_gauss, + const T_func_DPcal_Vq_dVq_gauss& func_cal_Vq_dVq_gauss) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> Vq_dVq; + const int shift_for_mpi = std::floor(this->nks0 / 2.0); + + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + std::set atoms00; + std::set atoms01; + for (const auto& outerPair: Vs_dVs_minus_gauss_in) + { + atoms00.insert(outerPair.first); + + for (const auto& innerPair: outerPair.second) + atoms01.insert(innerPair.first.first); + } + std::map> Vs_dVs_minus_gauss + = RI_2D_Comm::comm_map2_first(this->mpi_comm, Vs_dVs_minus_gauss_in, atoms00, atoms01); + std::map> Vq_dVq_minus_gauss = func_cal_Vq_dVq_minus_gauss(Vs_dVs_minus_gauss); //{ia0, ia1} + + // MPI: {ia0, {ia1, k}} to {ia0, ia1} + std::map> Vq_dVq_gauss_out = func_cal_Vq_dVq_gauss(shift_for_mpi); //{ia0, {ia1, k}} + std::set atoms10; + std::set atoms11; + for (const auto& outerPair: Vq_dVq_gauss_out) + { + atoms10.insert(outerPair.first); + + for (const auto& innerPair: outerPair.second) + atoms11.insert(innerPair.first.first); + } + std::map> Vq_dVq_gauss + = RI_2D_Comm::comm_map2_first(this->mpi_comm, Vq_dVq_gauss_out, atoms10, atoms11); //{ia0, ia1} + +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0_pair_k.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1_pair_k.size(); ++i1) + { + const TA iat0 = list_A0_pair_k[i0]; + const int it0 = ucell.iat2it[iat0]; + const TA iat1 = list_A1_pair_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ik = list_A1_pair_k[i1].second[0] + shift_for_mpi; + const TAK re_index = std::make_pair(iat1, std::array{ik}); + + const size_t size0 = this->index_abfs[it0].count_size; + const size_t size1 = this->index_abfs[it1].count_size; + Tout data; + LRI_CV_Tools::init_elem(data, size0, size1); + for (int l0 = 0; l0 != this->g_abfs_ccp[it0].size(); ++l0) + { + for (int l1 = 0; l1 != this->g_abfs[it1].size(); ++l1) + { + for (size_t n0 = 0; n0 != this->g_abfs_ccp[it0][l0].size(); ++n0) + { + const double pA = this->multipole[it0][l0][n0]; + for (size_t n1 = 0; n1 != this->g_abfs[it1][l1].size(); ++n1) + { + const double pB = this->multipole[it1][l1][n1]; + Tin_convert frac = RI::Global_Func::convert(pA * pB * this->info.hybrid_alpha); + for (size_t m0 = 0; m0 != 2 * l0 + 1; ++m0) + { + const size_t index0 = this->index_abfs[it0][l0][n0][m0]; + const size_t lm0 = l0 * l0 + m0; + for (size_t m1 = 0; m1 != 2 * l1 + 1; ++m1) + { + const size_t index1 = this->index_abfs[it1][l1][n1][m1]; + const size_t lm1 = l1 * l1 + m1; + + LRI_CV_Tools::add_elem(data, + index0, + index1, + Vq_dVq_gauss[list_A0_pair_k[i0]][list_A1_pair_k[i1]], + lm0, + lm1, + frac); + } + } + } + } + } + } + +#pragma omp critical(Ewald_Vq_set_Vq_dVq) + if (LRI_CV_Tools::exist(Vq_dVq_minus_gauss[list_A0_pair_k[i0]][re_index])) + Vq_dVq[list_A0_pair_k[i0]][re_index] = Vq_dVq_minus_gauss[list_A0_pair_k[i0]][re_index] + data; + } + } + + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq"); + return Vq_dVq; +} + +template +auto Ewald_Vq::cal_Vs(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in) //{ia0, {ia1, R}} + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs"); + + std::map>>> Vq = this->cal_Vq(ucell, chi, Vs_in); + auto Vs = this->set_Vs_dVs>(ucell, + this->list_A0_pair_R_period, + this->list_A1_pair_R_period, + Vq); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs"); + return Vs; +} + +template +auto Ewald_Vq::cal_dVs( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in) //{ia0, {ia1, R}} + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs"); + + std::map>, Ndim>>> dVq + = this->cal_dVq(ucell, chi, dVs_in); + auto dVs = this->set_Vs_dVs, Ndim>>(ucell, + this->list_A0_pair_R_period, + this->list_A1_pair_R_period, + dVq); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs"); + return dVs; +} + +template +template +auto Ewald_Vq::set_Vs_dVs(const UnitCell& ucell, + const std::vector& list_A0_pair_R, + const std::vector& list_A1_pair_R, + std::map>& Vq) -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vs_dVs"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + + const double cfrac = 1.0 / this->nks0; + std::map> datas; + + // auto start = std::chrono::system_clock::now(); +#pragma omp parallel + { + std::map> local_datas; + +#pragma omp for schedule(dynamic) nowait + for (size_t ik = 0; ik != this->nks0; ++ik) + { + for (size_t i0 = 0; i0 < list_A0_pair_R.size(); ++i0) + { + for (size_t i1 = 0; i1 < list_A1_pair_R.size(); ++i1) + { + const TA iat0 = list_A0_pair_R[i0]; + const TA iat1 = list_A1_pair_R[i1].first; + const TC& cell1 = list_A1_pair_R[i1].second; + const std::complex frac + = std::exp(-ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT + * (this->kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1) * ucell.latvec))) + * cfrac; + + const TAK index = std::make_pair(iat1, std::array{static_cast(ik)}); + if (LRI_CV_Tools::exist(Vq[iat0][index])) + { + Tout Vq_tmp = LRI_CV_Tools::convert(LRI_CV_Tools::mul2(frac, Vq[iat0][index])); + + if (!LRI_CV_Tools::exist(local_datas[iat0][list_A1_pair_R[i1]])) + local_datas[iat0][list_A1_pair_R[i1]] = Vq_tmp; + else + local_datas[iat0][list_A1_pair_R[i1]] = local_datas[iat0][list_A1_pair_R[i1]] + Vq_tmp; + } + } + } + } +#pragma omp critical(Ewald_Vq_set_Vs_dVs) + { + for (auto& outer_pair: local_datas) + { + TA key0 = outer_pair.first; + for (auto& inner_pair: outer_pair.second) + { + TAC key1 = inner_pair.first; + Tout& value = inner_pair.second; + if (!LRI_CV_Tools::exist(datas[key0][key1])) + datas[key0][key1] = value; + else + datas[key0][key1] = datas[key0][key1] + value; + } + } + } + } + // auto end = std::chrono::system_clock::now(); + // auto duration + // = std::chrono::duration_cast(end - start); + // std::cout << "set_Vs_dVs Time: " + // << double(duration.count()) + // * std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs"); + return datas; +} + +template +std::vector>> Ewald_Vq::init_gauss( + std::vector>>& orb_in) +{ + std::vector>> gauss; + gauss.resize(orb_in.size()); + for (size_t T = 0; T != orb_in.size(); ++T) + { + gauss[T].resize(orb_in[T].size()); + for (size_t L = 0; L != orb_in[T].size(); ++L) + { + gauss[T][L].resize(orb_in[T][L].size()); + for (size_t N = 0; N != orb_in[T][L].size(); ++N) + { + gauss[T][L][N] = this->gaussian_abfs.Gauss(orb_in[T][L][N], this->ewald_lambda); + } + } + } + + return gauss; +} + +#endif diff --git a/source/module_ri/exx_abfs-construct_orbs.cpp b/source/module_ri/exx_abfs-construct_orbs.cpp index 31d9d3a7a7..a4798a3242 100644 --- a/source/module_ri/exx_abfs-construct_orbs.cpp +++ b/source/module_ri/exx_abfs-construct_orbs.cpp @@ -8,11 +8,10 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" //for ucell #include "module_ri/test_code/exx_abfs-construct_orbs-test.h" // Peize Lin test -std::vector>> Exx_Abfs::Construct_Orbs::change_orbs( - const LCAO_Orbitals &orbs_in, - const double kmesh_times ) -{ - ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs"); +std::vector>> + Exx_Abfs::Construct_Orbs::change_orbs(const LCAO_Orbitals& orbs_in, + const double kmesh_times) { + ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs"); std::vector>> orbs; orbs.resize( orbs_in.get_ntype() ); @@ -58,31 +57,32 @@ std::vector>> Exx_Abfs::Construct_ return orbs; } -std::vector>> Exx_Abfs::Construct_Orbs::change_orbs( - const std::vector>> &orbs_in, - const double kmesh_times ) -{ - ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs"); - return orbital( get_psi(orbs_in), orbs_in, kmesh_times ); +std::vector>> + Exx_Abfs::Construct_Orbs::change_orbs( + const std::vector>>& + orbs_in, + const double kmesh_times) { + ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs"); + return orbital(get_psi(orbs_in), orbs_in, kmesh_times); } // P = u/r * Y /* template -std::vector>> Exx_Abfs::Construct_Orbs::abfs_same_atom( - const Orbs_Type &orbs, - const double kmesh_times, - const double norm_threshold ) +std::vector>> +Exx_Abfs::Construct_Orbs::abfs_same_atom( const Orbs_Type &orbs, const double +kmesh_times, const double norm_threshold ) { - const std::vector>>> - abfs_same_atom_psir = psir_mult_psir( orbs ); - const std::vector>>> - abfs_same_atom_psir_orth = orth( abfs_same_atom_psir, orbs, norm_threshold ); - const std::vector>>> - abfs_same_atom_psi_orth = div_r( abfs_same_atom_psir_orth, orbs.get_r_radial ); - const std::vector>> - abfs_same_atom = orbital( abfs_same_atom_psi_orth, orbs, kmesh_times ); - return abfs_same_atom; + const std::vector>>> + abfs_same_atom_psir = psir_mult_psir( orbs ); + const std::vector>>> + abfs_same_atom_psir_orth = orth( abfs_same_atom_psir, orbs, +norm_threshold ); const +std::vector>>> + abfs_same_atom_psi_orth = div_r( abfs_same_atom_psir_orth, +orbs.get_r_radial ); const +std::vector>> abfs_same_atom = +orbital( abfs_same_atom_psi_orth, orbs, kmesh_times ); return abfs_same_atom; } */ @@ -96,175 +96,183 @@ std::vector>> Exx_Abfs::Construct_ { ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::abfs_same_atom"); - const std::vector>>> - abfs_same_atom_psi = psi_mult_psi( orbs ); + const std::vector>>> + abfs_same_atom_psi = psi_mult_psi(orbs); - const std::vector>>> - abfs_same_atom_orth_psi = orth( abfs_same_atom_psi, orbs ); - const std::vector>> - abfs_same_atom = orbital( abfs_same_atom_orth_psi, orbs, 1 ); + const std::vector>>> + abfs_same_atom_orth_psi = orth(abfs_same_atom_psi, orbs); + const std::vector>> + abfs_same_atom = orbital(abfs_same_atom_orth_psi, orbs, 1); - #if TEST_EXX_LCAO==1 - print_orbs(abfs_same_atom_psi,"abfs_same_atom_psi.dat"); - print_orbs(abfs_same_atom_orth_psi,"abfs_same_atom_orth_psi.dat"); - #elif TEST_EXX_LCAO==-1 - #error "TEST_EXX_LCAO" - #endif +#if TEST_EXX_LCAO == 1 + print_orbs(abfs_same_atom_psi, "abfs_same_atom_psi.dat"); + print_orbs(abfs_same_atom_orth_psi, "abfs_same_atom_orth_psi.dat"); +#elif TEST_EXX_LCAO == -1 +#error "TEST_EXX_LCAO" +#endif const std::vector>>> abfs_same_atom_pca_psi = pca(ucell,orb, abfs_same_atom, orbs, kmesh_times_mot, times_threshold ); - #if TEST_EXX_LCAO==1 - print_orbs(abfs_same_atom_pca_psi,"abfs_same_atom_pca_psi.dat"); - #elif TEST_EXX_LCAO==-1 - #error "TEST_EXX_LCAO" - #endif +#if TEST_EXX_LCAO == 1 + print_orbs(abfs_same_atom_pca_psi, "abfs_same_atom_pca_psi.dat"); +#elif TEST_EXX_LCAO == -1 +#error "TEST_EXX_LCAO" +#endif - const std::vector>> - abfs_same_atom_pca = orbital( abfs_same_atom_pca_psi, orbs, 1 ); - return abfs_same_atom_pca; + const std::vector>> + abfs_same_atom_pca = orbital(abfs_same_atom_pca_psi, orbs, 1); + return abfs_same_atom_pca; } /* template<> -std::vector>>> Exx_Abfs::Construct_Orbs::psi_mult_psi( - const LCAO_Orbitals &orbs ) +std::vector>>> +Exx_Abfs::Construct_Orbs::psi_mult_psi( const LCAO_Orbitals &orbs ) { - std::vector>>> psi_mult_psi( orbs.get_ntype() ); - for( int T=0; T!=orbs.get_ntype(); ++T ) - { - psi_mult_psi[T].resize( 2*orbs.Phi[T].getLmax()+1 ); - for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 ) - { - for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 ) - { - for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 ) - { - for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 ) - { - assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() ); - - std::vector mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() ); - for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir) - { - mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi(ir) ; - } - for( int L_new=std::abs(L2-L1); L_new<=L1+L2; ++L_new ) - { - psi_mult_psi[T][L_new].push_back(mult_psir); - } - } - } - } - } - } - return psi_mult_psi; + std::vector>>> psi_mult_psi( +orbs.get_ntype() ); for( int T=0; T!=orbs.get_ntype(); ++T ) + { + psi_mult_psi[T].resize( 2*orbs.Phi[T].getLmax()+1 ); + for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 ) + { + for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 ) + { + for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 ) + { + for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); +++N2 ) + { + assert( +orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() ); + + std::vector mult_psir( +orbs.Phi[T].PhiLN(L1,N1).getNr() ); for( int ir=0; +ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir) + { + mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi(ir) +* orbs.Phi[T].PhiLN(L2,N2).getPsi(ir) ; + } + for( int L_new=std::abs(L2-L1); L_new<=L1+L2; ++L_new ) + { + psi_mult_psi[T][L_new].push_back(mult_psir); + } + } + } + } + } + } + return psi_mult_psi; } */ -std::vector>>> Exx_Abfs::Construct_Orbs::psi_mult_psi( - const std::vector>> &orbs ) -{ - std::vector>>> psi_mult_psi( orbs.size() ); - for( int T=0; T!=orbs.size(); ++T ) - { - psi_mult_psi[T].resize( 2*orbs[T].size()-1 ); - for( int L1=0; L1!=orbs[T].size(); ++L1 ) - { - for( int N1=0; N1!=orbs[T][L1].size(); ++N1 ) - { - for( int L2=L1; L2!=orbs[T].size(); ++L2 ) - { - for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 ) - { - assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() ); - - std::vector mult_psir( orbs[T][L1][N1].getNr() ); - for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir) - { - mult_psir[ir] = orbs[T][L1][N1].getPsi(ir) * orbs[T][L2][N2].getPsi(ir) ; - } - for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new ) - { - psi_mult_psi[T][L_new].push_back(mult_psir); - } - } - } - } - } - } - return psi_mult_psi; +std::vector>>> + Exx_Abfs::Construct_Orbs::psi_mult_psi( + const std::vector>>& + orbs) { + std::vector>>> psi_mult_psi( + orbs.size()); + for (int T = 0; T != orbs.size(); ++T) { + psi_mult_psi[T].resize(2 * orbs[T].size() - 1); + for (int L1 = 0; L1 != orbs[T].size(); ++L1) { + for (int N1 = 0; N1 != orbs[T][L1].size(); ++N1) { + for (int L2 = L1; L2 != orbs[T].size(); ++L2) { + for (int N2 = ((L2 == L1) ? N1 : 0); + N2 != orbs[T][L2].size(); + ++N2) { + assert(orbs[T][L1][N1].getNr() + == orbs[T][L2][N2].getNr()); + + std::vector mult_psir(orbs[T][L1][N1].getNr()); + for (int ir = 0; ir != orbs[T][L1][N1].getNr(); ++ir) { + mult_psir[ir] = orbs[T][L1][N1].getPsi(ir) + * orbs[T][L2][N2].getPsi(ir); + } + for (int L_new = std::abs(L1 - L2); L_new <= L1 + L2; + ++L_new) { + psi_mult_psi[T][L_new].push_back(mult_psir); + } + } + } + } + } + } + return psi_mult_psi; } /* template<> -std::vector>>> Exx_Abfs::Construct_Orbs::psir_mult_psir( - const LCAO_Orbitals &orbs ) +std::vector>>> +Exx_Abfs::Construct_Orbs::psir_mult_psir( const LCAO_Orbitals &orbs ) { - std::vector>>> psir_mult_psir( orbs.get_ntype() ); - for( int T=0; T!=orbs.get_ntype(); ++T ) - { - psir_mult_psir[T].resize( 2*orbs.Phi[T].getLmax()+1 ); - for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 ) - { - for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 ) - { - for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 ) - { - for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 ) - { - assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() ); - - std::vector mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() ); - for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir) - { - mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi_r(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi_r(ir) ; - } - for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new ) - { - psir_mult_psir[T][L_new].push_back(mult_psir); - } - } - } - } - } - } - return psir_mult_psir; + std::vector>>> psir_mult_psir( +orbs.get_ntype() ); for( int T=0; T!=orbs.get_ntype(); ++T ) + { + psir_mult_psir[T].resize( 2*orbs.Phi[T].getLmax()+1 ); + for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 ) + { + for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 ) + { + for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 ) + { + for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); +++N2 ) + { + assert( +orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() ); + + std::vector mult_psir( +orbs.Phi[T].PhiLN(L1,N1).getNr() ); for( int ir=0; +ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir) + { + mult_psir[ir] = +orbs.Phi[T].PhiLN(L1,N1).getPsi_r(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi_r(ir) ; + } + for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new ) + { + psir_mult_psir[T][L_new].push_back(mult_psir); + } + } + } + } + } + } + return psir_mult_psir; } */ -std::vector>>> Exx_Abfs::Construct_Orbs::psir_mult_psir( - const std::vector>> &orbs ) -{ - std::vector>>> psir_mult_psir( orbs.size() ); - for( int T=0; T!=orbs.size(); ++T ) - { - psir_mult_psir[T].resize( 2*orbs[T].size()-1 ); - for( int L1=0; L1!=orbs[T].size(); ++L1 ) - { - for( int N1=0; N1!=orbs[T][L1].size(); ++N1 ) - { - for( int L2=L1; L2!=orbs[T].size(); ++L2 ) - { - for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 ) - { - assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() ); - - std::vector mult_psir( orbs[T][L1][N1].getNr() ); - for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir) - { - mult_psir[ir] = orbs[T][L1][N1].getPsi_r(ir) * orbs[T][L2][N2].getPsi_r(ir) ; - } - for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new ) - { - psir_mult_psir[T][L_new].push_back(mult_psir); - } - } - } - } - } - } - return psir_mult_psir; +std::vector>>> + Exx_Abfs::Construct_Orbs::psir_mult_psir( + const std::vector>>& + orbs) { + std::vector>>> psir_mult_psir( + orbs.size()); + for (int T = 0; T != orbs.size(); ++T) { + psir_mult_psir[T].resize(2 * orbs[T].size() - 1); + for (int L1 = 0; L1 != orbs[T].size(); ++L1) { + for (int N1 = 0; N1 != orbs[T][L1].size(); ++N1) { + for (int L2 = L1; L2 != orbs[T].size(); ++L2) { + for (int N2 = ((L2 == L1) ? N1 : 0); + N2 != orbs[T][L2].size(); + ++N2) { + assert(orbs[T][L1][N1].getNr() + == orbs[T][L2][N2].getNr()); + + std::vector mult_psir(orbs[T][L1][N1].getNr()); + for (int ir = 0; ir != orbs[T][L1][N1].getNr(); ++ir) { + mult_psir[ir] = orbs[T][L1][N1].getPsi_r(ir) + * orbs[T][L2][N2].getPsi_r(ir); + } + for (int L_new = std::abs(L1 - L2); L_new <= L1 + L2; + ++L_new) { + psir_mult_psir[T][L_new].push_back(mult_psir); + } + } + } + } + } + } + return psir_mult_psir; } std::vector>>> Exx_Abfs::Construct_Orbs::pca( @@ -281,125 +289,120 @@ std::vector>>> Exx_Abfs::Construct_O const std::vector,RI::Tensor>>> eig = ABFs_Construct::PCA::cal_PCA(ucell, orb, orbs, abfs, kmesh_times_mot ); - const std::vector>>> psis = get_psi( abfs ); - std::vector>>> psis_new( psis.size() ); - - for( size_t T=0; T!=eig.size(); ++T ) - { - double eig_value_max = 0; - for( size_t L=0; L!=eig[T].size(); ++L ) - for( size_t M=0; M!=eig[T][L].first.size(); ++M ) - { -//ofs< &eig_value = eig[T][L].first; - const RI::Tensor &eig_vec = eig[T][L].second; - for( size_t M=0; M!=eig_value.size(); ++M ) - { - if( eig_value[M] > eig_value_threshold ) - { - std::vector psi_new( psis[T][L][0].size() ); - for( size_t N=0; N!=psis[T][L].size(); ++N ) - for( size_t ir=0; ir!=psi_new.size(); ++ir ) - psi_new[ir] += eig_vec(M,N) * psis[T][L][N][ir]; - psis_new[T][L].push_back( psi_new ); - } - } - } - } - else - { - ModuleBase::WARNING(ModuleBase::GlobalFunc::TO_STRING(__FILE__), - "Element "+ModuleBase::GlobalFunc::TO_STRING(T)+" , all training data (lcao[i]*lcao[j]) are all the same. So PCA randomly choose an abf as the result."); - psis_new[T].resize( psis[T].size() ); - for( size_t L=0; L!=psis[T].size(); ++L ) - if( !psis[T][L].empty() ) - { - psis_new[T][L].push_back(psis[T][L][0]); - break; - } - } - } -//ofs.close(); - return psis_new; + const std::vector>>> psis + = get_psi(abfs); + std::vector>>> psis_new( + psis.size()); + + for (size_t T = 0; T != eig.size(); ++T) { + double eig_value_max = 0; + for (size_t L = 0; L != eig[T].size(); ++L) + for (size_t M = 0; M != eig[T][L].first.size(); ++M) { + // ofs<& eig_value = eig[T][L].first; + const RI::Tensor& eig_vec = eig[T][L].second; + for (size_t M = 0; M != eig_value.size(); ++M) { + if (eig_value[M] > eig_value_threshold) { + std::vector psi_new(psis[T][L][0].size()); + for (size_t N = 0; N != psis[T][L].size(); ++N) + for (size_t ir = 0; ir != psi_new.size(); ++ir) + psi_new[ir] + += eig_vec(M, N) * psis[T][L][N][ir]; + psis_new[T][L].push_back(psi_new); + } + } + } + } else { + ModuleBase::WARNING( + ModuleBase::GlobalFunc::TO_STRING(__FILE__), + "Element " + ModuleBase::GlobalFunc::TO_STRING(T) + + " , all training data (lcao[i]*lcao[j]) are all the " + "same. So PCA randomly choose " + "an abf as the result."); + psis_new[T].resize(psis[T].size()); + for (size_t L = 0; L != psis[T].size(); ++L) + if (!psis[T][L].empty()) { + psis_new[T][L].push_back(psis[T][L][0]); + break; + } + } + } + // ofs.close(); + return psis_new; } - -std::vector>>> Exx_Abfs::Construct_Orbs::orth( - const std::vector>>> &psis, - const std::vector>> &orbs, - const double norm_threshold ) -{ - std::vector>>> psis_orth( psis.size() ); - for( int T=0; T!=psis.size(); ++T ) - { - const Numerical_Orbital_Lm &orb = orbs[T][0][0]; - ModuleBase::Gram_Schmidt_Orth gso( - orb.get_rab(), - ModuleBase::Gram_Schmidt_Orth::Coordinate::Sphere ); - psis_orth[T].resize( psis[T].size() ); - for( int L=0; L!=psis[T].size(); ++L ) - { - psis_orth[T][L] = gso.cal_orth( psis[T][L], norm_threshold ); // Peize Lin test 2016-10-08 -// psis_orth[T][L] = gso.cal_orth( psis[T][L] ); // Peize Lin test 2016-10-08 - } - } - return psis_orth; +std::vector>>> + Exx_Abfs::Construct_Orbs::orth( + const std::vector>>>& psis, + const std::vector>>& orbs, + const double norm_threshold) { + std::vector>>> psis_orth( + psis.size()); + for (int T = 0; T != psis.size(); ++T) { + const Numerical_Orbital_Lm& orb = orbs[T][0][0]; + ModuleBase::Gram_Schmidt_Orth gso( + orb.get_rab(), + ModuleBase::Gram_Schmidt_Orth::Coordinate::Sphere); + psis_orth[T].resize(psis[T].size()); + for (int L = 0; L != psis[T].size(); ++L) { + psis_orth[T][L] + = gso.cal_orth(psis[T][L], + norm_threshold); // Peize Lin test 2016-10-08 + // psis_orth[T][L] = gso.cal_orth( psis[T][L] ); // + //Peize Lin test 2016-10-08 + } + } + return psis_orth; } -std::vector>>> Exx_Abfs::Construct_Orbs::div_r( - const std::vector>>> &psirs, - const std::vector &r_radial ) -{ - std::vector>>> psis( psirs.size() ); - for( auto T=0; T!=psirs.size(); ++T ) - { - psis[T].resize( psirs[T].size() ); - for( auto L=0; L!=psirs[T].size(); ++L ) - { - psis[T][L].resize( psirs[T][L].size() ); - for( auto N=0; N!=psirs[T][L].size(); ++N ) - { - psis[T][L][N].resize( psirs[T][L][N].size() ); - psis[T][L][N][0] = 0; - for( auto ir=1; ir!=psirs[T][L][N].size(); ++ir ) - { - psis[T][L][N][ir] = psirs[T][L][N][ir] / r_radial[ir]; - } - } - } - } - return psis; +std::vector>>> + Exx_Abfs::Construct_Orbs::div_r( + const std::vector>>>& psirs, + const std::vector& r_radial) { + std::vector>>> psis( + psirs.size()); + for (auto T = 0; T != psirs.size(); ++T) { + psis[T].resize(psirs[T].size()); + for (auto L = 0; L != psirs[T].size(); ++L) { + psis[T][L].resize(psirs[T][L].size()); + for (auto N = 0; N != psirs[T][L].size(); ++N) { + psis[T][L][N].resize(psirs[T][L][N].size()); + psis[T][L][N][0] = 0; + for (auto ir = 1; ir != psirs[T][L][N].size(); ++ir) { + psis[T][L][N][ir] = psirs[T][L][N][ir] / r_radial[ir]; + } + } + } + } + return psis; } -std::vector>>> Exx_Abfs::Construct_Orbs::get_psi( - const std::vector>> &orbs ) -{ - std::vector>>> orbs_psi( orbs.size() ); - for( int T=0; T!=orbs.size(); ++T ) - { - orbs_psi[T].resize( orbs[T].size() ); - for( int L=0; L!=orbs[T].size(); ++L ) - { - orbs_psi[T][L].resize( orbs[T][L].size() ); - for( int N=0; N!=orbs[T][L].size(); ++N ) - { - orbs_psi[T][L][N] = orbs[T][L][N].get_psi(); - } - } - } - return orbs_psi; +std::vector>>> + Exx_Abfs::Construct_Orbs::get_psi( + const std::vector>>& + orbs) { + std::vector>>> orbs_psi( + orbs.size()); + for (int T = 0; T != orbs.size(); ++T) { + orbs_psi[T].resize(orbs[T].size()); + for (int L = 0; L != orbs[T].size(); ++L) { + orbs_psi[T][L].resize(orbs[T][L].size()); + for (int N = 0; N != orbs[T][L].size(); ++N) { + orbs_psi[T][L][N] = orbs[T][L][N].get_psi(); + } + } + } + return orbs_psi; } std::vector>> Exx_Abfs::Construct_Orbs::orbital( @@ -440,43 +443,43 @@ std::vector>> Exx_Abfs::Construct_ } /* -std::vector>>> Exx_Abfs::Construct_Orbs::get_psi( - const LCAO_Orbitals &orbs ) +std::vector>>> +Exx_Abfs::Construct_Orbs::get_psi( const LCAO_Orbitals &orbs ) { - std::vector>>> orbs_psi( orbs.get_ntype() ); - for( int T=0; T!=orbs.get_ntype(); ++T ) - { - orbs_psi[T].resize( orbs.Phi[T].getLmax()+1 ); - for( int L=0; L<=orbs.Phi[T].getLmax(); ++L ) - { - orbs_psi[T][L].resize( orbs.Phi[T].getNchi(L) ); - for( int N=0; N!=orbs.Phi[T].getNchi(L); ++N ) - { - orbs_psi[T][L][N] = orbs.Phi[T].PhiLN(L,N).get_psi(); - } - } - } - return orbs_psi; + std::vector>>> orbs_psi( +orbs.get_ntype() ); for( int T=0; T!=orbs.get_ntype(); ++T ) + { + orbs_psi[T].resize( orbs.Phi[T].getLmax()+1 ); + for( int L=0; L<=orbs.Phi[T].getLmax(); ++L ) + { + orbs_psi[T][L].resize( orbs.Phi[T].getNchi(L) ); + for( int N=0; N!=orbs.Phi[T].getNchi(L); ++N ) + { + orbs_psi[T][L][N] = orbs.Phi[T].PhiLN(L,N).get_psi(); + } + } + } + return orbs_psi; } */ /* template<> inline const Numerical_Orbital_Lm &Exx_Abfs::Construct_Orbs::get_orbital( - const LCAO_Orbitals &orbs, - const size_t T, const size_t L, const size_t N) + const LCAO_Orbitals &orbs, + const size_t T, const size_t L, const size_t N) { - return orbs.Phi[T].PhiLN(L,N); + return orbs.Phi[T].PhiLN(L,N); } */ /* template<> inline const Numerical_Orbital_Lm &Exx_Abfs::Construct_Orbs::get_orbital( - const std::vector>> &orbs, - const size_t T, const size_t L, const size_t N) + const std::vector>> &orbs, + const size_t T, const size_t L, const size_t N) { - return orbs[T][L][N]; + return orbs[T][L][N]; } */ @@ -501,3 +504,51 @@ void Exx_Abfs::Construct_Orbs::print_orbs_size( os<>> Exx_Abfs::Construct_Orbs::get_multipole( + const std::vector>>& orb_in) +{ + std::vector>> multipole; + multipole.resize(orb_in.size()); + for (size_t T = 0; T != orb_in.size(); ++T) + { + multipole[T].resize(orb_in[T].size()); + for (size_t L = 0; L != orb_in[T].size(); ++L) + { + multipole[T][L].resize(orb_in[T][L].size()); + for (size_t N = 0; N != orb_in[T][L].size(); ++N) + { + const Numerical_Orbital_Lm& orb_lm = orb_in[T][L][N]; + const int nr = orb_lm.getNr(); + double* integrated_func = new double[nr]; + for (size_t ir = 0; ir != nr; ++ir) + integrated_func[ir] = orb_lm.getPsi(ir) * std::pow(orb_lm.getRadial(ir), 2 + L) / (2 * L + 1); + + ModuleBase::Integral::Simpson_Integral(nr, integrated_func, orb_lm.getRab(), multipole[T][L][N]); + } + } + } + + return multipole; +} + +std::vector Exx_Abfs::Construct_Orbs::get_Rcut(const std::vector>>& orb_in) +{ + std::vector Rcut(orb_in.size()); + for (size_t T = 0; T != orb_in.size(); ++T) + { + double rmax = std::numeric_limits::min(); + for (size_t L = 0; L != orb_in[T].size(); ++L) + { + for (size_t N = 0; N != orb_in[T][L].size(); ++N) + { + const double rcut = orb_in[T][L][N].getRcut(); + if (rcut > rmax) + rmax = rcut; + } + } + Rcut[T] = rmax; + } + + return Rcut; +} \ No newline at end of file diff --git a/source/module_ri/exx_abfs-construct_orbs.h b/source/module_ri/exx_abfs-construct_orbs.h index cd33b19d3d..178edec136 100644 --- a/source/module_ri/exx_abfs-construct_orbs.h +++ b/source/module_ri/exx_abfs-construct_orbs.h @@ -1,47 +1,79 @@ #ifndef EXX_ABFS_CONSTRUCT_ORBS_H #define EXX_ABFS_CONSTRUCT_ORBS_H +#include "../module_basis/module_ao/ORB_atomic_lm.h" #include "exx_abfs.h" #include #include "module_cell/unitcell.h" #include "../module_basis/module_ao/ORB_atomic_lm.h" - class LCAO_Orbitals; +class LCAO_Orbitals; -class Exx_Abfs::Construct_Orbs -{ -public: - static std::vector>> change_orbs( - const LCAO_Orbitals &orb_in, - const double kmesh_times ); - static std::vector>> change_orbs( - const std::vector>> &orb_in, - const double kmesh_times ); +class Exx_Abfs::Construct_Orbs { + public: + static std::vector>> + change_orbs(const LCAO_Orbitals& orb_in, const double kmesh_times); + static std::vector>> + change_orbs(const std::vector< + std::vector>>& orb_in, + const double kmesh_times); - static std::vector>> abfs_same_atom( + static std::vector>> + abfs_same_atom( const UnitCell &ucell, - const LCAO_Orbitals& orb, - const std::vector>> &lcaos, - const double kmesh_times_mot, - const double times_threshold=0); - - static void print_orbs_size( + const LCAO_Orbitals& orb, + const std::vector>>& + lcaos, + const double kmesh_times_mot, + const double times_threshold = 0); + + static void print_orbs_size( const UnitCell& ucell, - const std::vector>> &orbs, - std::ostream &os); - -private: - static std::vector>>> psi_mult_psi( - const std::vector>> &lcaos ); - - static std::vector>>> psir_mult_psir( - const std::vector>> &lcaos ); - - static std::vector>>> orth( - const std::vector>>> &psis, - const std::vector>> &lcaos, - const double norm_threshold = std::numeric_limits::min() ); + const std::vector>>& orbs, + std::ostream& os); + + // get the max number of orbitals among all elements + // static int get_nmax_total(const + // std::vector>> &orb_in); get + // number of orbitals for each element static std::map + // get_nw(const std::vector>> + // &orb_in); + + // get multipole of orbitals for each element and angular moment + static std::vector>> get_multipole( + const std::vector>>& + orb_in); + + static std::vector get_Rcut( + const std::vector>>& + orb_in); + static inline double get_Rmax(const std::vector& rcut) { + return *std::max_element(rcut.begin(), rcut.end()); + } + static inline double get_Rmax( + const std::vector>>& + orb_in) { + std::vector rcut = get_Rcut(orb_in); + return get_Rmax(rcut); + } + + private: + static std::vector>>> + psi_mult_psi( + const std::vector>>& + lcaos); + + static std::vector>>> + psir_mult_psir( + const std::vector>>& + lcaos); + + static std::vector>>> orth( + const std::vector>>>& psis, + const std::vector>>& + lcaos, + const double norm_threshold = std::numeric_limits::min()); static std::vector>>> pca( const UnitCell &ucell, @@ -64,4 +96,4 @@ class Exx_Abfs::Construct_Orbs const std::vector>> &orbs ); }; -#endif // EXX_ABFS_IO_ASA_H +#endif // EXX_ABFS_IO_ASA_H diff --git a/source/module_ri/exx_opt_orb.cpp b/source/module_ri/exx_opt_orb.cpp index 37cd742d7a..15d4a13c78 100644 --- a/source/module_ri/exx_opt_orb.cpp +++ b/source/module_ri/exx_opt_orb.cpp @@ -73,8 +73,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_lcaoslcaos_lcaoslcaos = [&]() -> std::map>>>> { Matrix_Orbs22 m_lcaoslcaos_lcaoslcaos; - m_lcaoslcaos_lcaoslcaos.init( 1, ucell,orb, this->kmesh_times, 1 ); - m_lcaoslcaos_lcaoslcaos.init_radial( lcaos, lcaos, lcaos, lcaos ); + ORB_gaunt_table MGT; + int Lmax; + m_lcaoslcaos_lcaoslcaos.init( 1, ucell,orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_lcaoslcaos_lcaoslcaos.init_radial( lcaos, lcaos, lcaos, lcaos, MGT ); #if TEST_EXX_RADIAL>=1 m_lcaoslcaos_lcaoslcaos.init_radial_table(radial_R); #else @@ -89,8 +93,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_lcaoslcaos_jys = [&]() -> std::map>>>>> { Matrix_Orbs21 m_jyslcaos_lcaos; - m_jyslcaos_lcaos.init( 1, ucell , orb, this->kmesh_times, 1 ); - m_jyslcaos_lcaos.init_radial( jle.jle, lcaos, lcaos ); + ORB_gaunt_table MGT; + int Lmax; + m_jyslcaos_lcaos.init( 1, ucell , orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_jyslcaos_lcaos.init_radial( jle.jle, lcaos, lcaos, MGT); #if TEST_EXX_RADIAL>=1 m_jyslcaos_lcaos.init_radial_table( radial_R); #else @@ -105,8 +113,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_jys_jys = [&]() -> std::map>>>> { Matrix_Orbs11 m_jys_jys; - m_jys_jys.init( 2,ucell,orb, this->kmesh_times, 1 ); - m_jys_jys.init_radial( jle.jle, jle.jle ); + ORB_gaunt_table MGT; + int Lmax; + m_jys_jys.init( 2,ucell,orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_jys_jys.init_radial( jle.jle, jle.jle, MGT ); #if TEST_EXX_RADIAL>=1 m_jys_jys.init_radial_table(radial_R); #else @@ -121,8 +133,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_abfs_abfs = [&]() -> std::map>>>> { Matrix_Orbs11 m_abfs_abfs; - m_abfs_abfs.init( 2, ucell, orb, this->kmesh_times, 1 ); - m_abfs_abfs.init_radial( abfs, abfs ); + ORB_gaunt_table MGT; + int Lmax; + m_abfs_abfs.init( 2, ucell, orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_abfs_abfs.init_radial( abfs, abfs, MGT ); #if TEST_EXX_RADIAL>=1 m_abfs_abfs.init_radial_table(radial_R); #else @@ -137,8 +153,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_lcaoslcaos_abfs = [&]() -> std::map>>>>> { Matrix_Orbs21 m_abfslcaos_lcaos; - m_abfslcaos_lcaos.init( 1, ucell , orb, this->kmesh_times, 1 ); - m_abfslcaos_lcaos.init_radial( abfs, lcaos, lcaos ); + ORB_gaunt_table MGT; + int Lmax; + m_abfslcaos_lcaos.init( 1, ucell , orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_abfslcaos_lcaos.init_radial( abfs, lcaos, lcaos, MGT ); #if TEST_EXX_RADIAL>=1 m_abfslcaos_lcaos.init_radial_table(radial_R); #else @@ -153,8 +173,12 @@ void Exx_Opt_Orb::generate_matrix(const K_Vectors &kv, const UnitCell& ucell, co const auto ms_jys_abfs = [&]() -> std::map>>>> { Matrix_Orbs11 m_jys_abfs; - m_jys_abfs.init( 2, ucell,orb, this->kmesh_times, 1 ); - m_jys_abfs.init_radial( jle.jle, abfs ); + ORB_gaunt_table MGT; + int Lmax; + m_jys_abfs.init( 2, ucell,orb, this->kmesh_times, orb.get_Rmax(), Lmax ); + MGT.init_Gaunt_CH(Lmax); + MGT.init_Gaunt(Lmax); + m_jys_abfs.init_radial( jle.jle, abfs, MGT ); #if TEST_EXX_RADIAL>=1 m_jys_abfs.init_radial_table(radial_R); #else diff --git a/source/module_ri/fq_type.h b/source/module_ri/fq_type.h new file mode 100644 index 0000000000..29fd563b81 --- /dev/null +++ b/source/module_ri/fq_type.h @@ -0,0 +1,18 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2025-05-16 +//======================= + +#ifndef FQ_TYPE_H +#define FQ_TYPE_H + +namespace Singular_Value +{ + enum class Fq_type + { + Type_0, // Phys. Rev. B, 75:205126, May 2007. + Type_1, // Phys. Rev. B 48, 5058. August 1993. + }; +} + +#endif \ No newline at end of file diff --git a/source/module_ri/gaussian_abfs.cpp b/source/module_ri/gaussian_abfs.cpp new file mode 100644 index 0000000000..05c60b5cdb --- /dev/null +++ b/source/module_ri/gaussian_abfs.cpp @@ -0,0 +1,448 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-02-27 +//======================= + +#ifndef GAUSSIAN_ABFS_CPP +#define GAUSSIAN_ABFS_CPP + +#include "gaussian_abfs.h" + +#include +// #include + +#include "LRI_CV_Tools.h" +#include "module_base/global_variable.h" +#include "module_base/math_ylmreal.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" + +#include + +void Gaussian_Abfs::init(const UnitCell& ucell, + const int& Lmax, + const std::vector>& kvec_c, + const ModuleBase::Matrix3& G, + const double& lambda) +{ + ModuleBase::TITLE("Gaussian_Abfs", "init"); + ModuleBase::timer::tick("Gaussian_Abfs", "init"); + + this->kvec_c = kvec_c; + const int nks0 = kvec_c.size(); + + this->lambda = lambda; + this->tpiba = ucell.tpiba; + this->lat0 = ucell.lat0; + this->omega = ucell.omega; + const double eta = 35; + std::vector> Gvec; + Gvec.resize(3); + Gvec[0].x = G.e11; + Gvec[0].y = G.e12; + Gvec[0].z = G.e13; + + Gvec[1].x = G.e21; + Gvec[1].y = G.e22; + Gvec[1].z = G.e23; + + Gvec[2].x = G.e31; + Gvec[2].y = G.e32; + Gvec[2].z = G.e33; + + this->n_cells.resize(nks0); + this->qGvecs.resize(nks0); + this->check_gamma.resize(nks0); + this->ylm.resize(nks0); + const int total_lm = (Lmax + 1) * (Lmax + 1); + +#pragma omp parallel for schedule(dynamic) + for (size_t ik = 0; ik != nks0; ++ik) + { + ModuleBase::Vector3 qvec = this->kvec_c[ik]; + const double Gmax = std::sqrt(eta * this->lambda) + qvec.norm() * this->tpiba; + std::vector n_supercells = get_n_supercells(this->lat0, G, Gmax); + int total_cells = std::accumulate(n_supercells.begin(), n_supercells.end(), 1, [](int a, int b) { + return a * (2 * b + 1); + }); + + std::vector> qGvec_ik(total_cells); + std::vector check_gamma_ik(total_cells); + for (int idx = 0; idx < total_cells; ++idx) + { + int G0 = (idx / ((2 * n_supercells[1] + 1) * (2 * n_supercells[2] + 1))) - n_supercells[0]; + int G1 = ((idx / (2 * n_supercells[2] + 1)) % (2 * n_supercells[1] + 1)) - n_supercells[1]; + int G2 = (idx % (2 * n_supercells[2] + 1)) - n_supercells[2]; + ModuleBase::Vector3 qGvec + = -(qvec + Gvec[0] * static_cast(G0) + Gvec[1] * static_cast(G1) + + Gvec[2] * static_cast(G2)); + qGvec_ik[idx] = qGvec; + if (G0 == 0 && G1 == 0 && G2 == 0) + check_gamma_ik[idx] = true; + else + check_gamma_ik[idx] = false; + } + ModuleBase::matrix ylm_ik(total_lm, total_cells); + ModuleBase::YlmReal::Ylm_Real(total_lm, total_cells, qGvec_ik.data(), ylm_ik); + +#pragma omp critical(Gaussian_Abfs_init) + { + this->n_cells[ik] = total_cells; + this->qGvecs[ik] = qGvec_ik; + this->check_gamma[ik] = check_gamma_ik; + this->ylm[ik] = ylm_ik; + } + } + + ModuleBase::timer::tick("Gaussian_Abfs", "init"); +} + +auto Gaussian_Abfs::get_Vq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt) -> RI::Tensor> +{ + ModuleBase::TITLE("Gaussian_Abfs", "get_Vq"); + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + + const T_func_DPcal_lattice_sum> func_DPcal_lattice_sum + = std::bind(&Gaussian_Abfs::get_lattice_sum, + this, + this->tpiba, + ik, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + tau); + auto res = this->DPcal_Vq_dVq>>(this->omega, + lp_max, + lq_max, + ik, + chi, + tau, + gaunt, + func_DPcal_lattice_sum); + + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + return res; +} + +auto Gaussian_Abfs::get_dVq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt) -> std::array>, 3> +{ + ModuleBase::TITLE("Gaussian_Abfs", "get_dVq"); + ModuleBase::timer::tick("Gaussian_Abfs", "get_dVq"); + + const T_func_DPcal_lattice_sum, 3>> func_DPcal_d_lattice_sum + = std::bind(&Gaussian_Abfs::get_d_lattice_sum, + this, + this->tpiba, + ik, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + tau); + auto res = this->DPcal_Vq_dVq>, 3>>(this->omega, + lp_max, + lq_max, + ik, + chi, + tau, + gaunt, + func_DPcal_d_lattice_sum); + + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + return res; +} + +template +auto Gaussian_Abfs::DPcal_Vq_dVq(const double& omega, + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt, + const T_func_DPcal_lattice_sum& func_DPcal_lattice_sum) -> Tout +{ + const int Lmax = lp_max + lq_max; + const int n_LM = (Lmax + 1) * (Lmax + 1); + const size_t vq_ndim0 = (lp_max + 1) * (lp_max + 1); + const size_t vq_ndim1 = (lq_max + 1) * (lq_max + 1); + Tout Vq_dVq; + LRI_CV_Tools::init_elem(Vq_dVq, vq_ndim0, vq_ndim1); + /* + n_add_ksq * 2 = lp_max + lq_max - abs(lp_max - lq_max) + if lp_max < lq_max + n_add_ksq * 2 = lp_max + lq_max - (lq_max - lp_max) + = lp_max * 2 + if lp_max > lq_max + n_add_ksq * 2 = lp_max + lq_max - (lp_max - lq_max) + = lq_max * 2 + thus, + n_add_ksq = min(lp_max, lq_max) + */ + const int n_add_ksq = std::min(lp_max, lq_max); + std::vector> lattice_sum; + lattice_sum.resize(n_add_ksq + 1); + + const double exponent = 1.0 / this->lambda; + ModuleBase::Vector3 qvec = this->kvec_c[ik]; + + for (int i_add_ksq = 0; i_add_ksq != n_add_ksq + 1; ++i_add_ksq) // integrate lp, lq, L to one index i_add_ksq, i.e. + // (lp+lq-L)/2 + { + const double power = -2.0 + 2 * i_add_ksq; + const int this_Lmax = Lmax - 2 * i_add_ksq; // calculate Lmax at current lp+lq + const bool exclude_Gamma = (qvec.norm() < 1e-10 && i_add_ksq == 0); // only Gamma point and lq+lp-2>0 need to be + // corrected + lattice_sum[i_add_ksq] = func_DPcal_lattice_sum(power, exponent, exclude_Gamma, this_Lmax); + } + + /* The exponent term comes in from Taylor expanding the + Gaussian at zero to first order in k^2, which cancels the k^-2 from the + Coulomb interaction. While terms of this order are in principle + neglected, we make one exception here. Without this, the final result + would (slightly) depend on the Ewald lambda.*/ + if (qvec.norm() < 1e-10) + { + std::complex val = chi - exponent; + std::complex frac = 1.0 / std::sqrt(ModuleBase::FOUR_PI); + LRI_CV_Tools::add_elem(lattice_sum[0][0], val, frac); + } + + for (int lp = 0; lp != lp_max + 1; ++lp) + { + double norm_1 = double_factorial(2 * lp - 1) * std::sqrt(ModuleBase::PI * 0.5); + for (int lq = 0; lq != lq_max + 1; ++lq) + { + double norm_2 = double_factorial(2 * lq - 1) * std::sqrt(ModuleBase::PI * 0.5); + std::complex phase = std::pow(ModuleBase::IMAG_UNIT, lp - lq); + std::complex cfac + = ModuleBase::FOUR_PI * phase * std::pow(ModuleBase::TWO_PI, 3) / (norm_1 * norm_2) / omega; + for (int L = std::abs(lp - lq); L <= lp + lq; L += 2) // if lp+lq-L == odd, then Gaunt_Coefficients = 0 + { + const int i_add_ksq = (lp + lq - L) / 2; + for (int mp = 0; mp != 2 * lp + 1; ++mp) + { + const int lmp = lp * lp + mp; + for (int mq = 0; mq != 2 * lq + 1; ++mq) + { + const int lmq = lq * lq + mq; + for (int m = 0; m != 2 * L + 1; ++m) + { + const int lm = L * L + m; + double triple_Y = gaunt(lmp, lmq, lm); + std::complex fac = triple_Y * cfac; + LRI_CV_Tools::add_elem(Vq_dVq, lmp, lmq, lattice_sum[i_add_ksq][lm], fac); + } + } + } + } + } + } + + return Vq_dVq; +} + +Numerical_Orbital_Lm Gaussian_Abfs::Gauss(const Numerical_Orbital_Lm& orb, const double& lambda) +{ + Numerical_Orbital_Lm gaussian; + const int angular_momentum_l = orb.getL(); + const double eta = 35; + const double rcut = std::sqrt(eta / lambda); + const double dr = orb.get_rab().back(); + int Nr = std::ceil(rcut / dr); + if (Nr % 2 == 0) + Nr += 1; + + std::vector rab(Nr); + for (size_t ir = 0; ir < Nr; ++ir) + rab[ir] = dr; + std::vector r_radial(Nr); + for (size_t ir = 0; ir < Nr; ++ir) + r_radial[ir] = ir * dr; + + const double frac = std::pow(lambda, angular_momentum_l + 1.5) / double_factorial(2 * angular_momentum_l - 1) + / std::sqrt(ModuleBase::PI * 0.5); + + std::vector psi(Nr); + + for (size_t ir = 0; ir != Nr; ++ir) + psi[ir] + = frac * std::pow(r_radial[ir], angular_momentum_l) * std::exp(-lambda * r_radial[ir] * r_radial[ir] * 0.5); + + gaussian.set_orbital_info(orb.getLabel(), + orb.getType(), + angular_momentum_l, + orb.getChi(), + Nr, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), + ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), + Numerical_Orbital_Lm::Psi_Type::Psi, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), + orb.getNk(), + orb.getDk(), + orb.getDruniform(), + false, + true, + PARAM.inp.cal_force); + + return gaussian; +} + +double Gaussian_Abfs::double_factorial(const int& n) +{ + double result = 1.0; + for (int i = n; i > 0; i -= 2) + { + if (i == 1) + result *= 1.0; + else + result *= static_cast(i); + } + return result; +} + +auto Gaussian_Abfs::get_lattice_sum(const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau) -> std::vector> +{ + const T_func_DPcal_phase> func_DPcal_phase + = [&tau](const ModuleBase::Vector3& vec) -> std::complex { + return std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (vec * tau)); + }; + + return this + ->DPcal_lattice_sum>(tpiba, ik, power, exponent, exclude_Gamma, lmax, func_DPcal_phase); +} + +auto Gaussian_Abfs::get_d_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau) -> std::vector, 3>> +{ + const T_func_DPcal_phase, 3>> func_DPcal_d_phase + = [&tau, &tpiba](const ModuleBase::Vector3& vec) -> std::array, 3> { + using namespace RI::Array_Operator; + std::complex phase = std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (vec * tau)); + std::array, 3> ip_vec = {phase * vec.x, phase * vec.y, phase * vec.z}; + std::array, 3> d_phase = tpiba * ModuleBase::IMAG_UNIT * ip_vec; + + return d_phase; + }; + + return this->DPcal_lattice_sum, 3>>(tpiba, + ik, + power, + exponent, + exclude_Gamma, + lmax, + func_DPcal_d_phase); +} + +template +auto Gaussian_Abfs::DPcal_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const T_func_DPcal_phase& func_DPcal_phase) -> std::vector +{ + if (power < 0.0 && !exclude_Gamma && this->kvec_c[ik].norm() < 1e-10) + ModuleBase::WARNING_QUIT("Gaussian_Abfs::lattice_sum", "Gamma point for power<0.0 cannot be evaluated!"); + + using namespace RI::Array_Operator; + + const int total_lm = (lmax + 1) * (lmax + 1); + std::vector result(total_lm, Tresult{}); + const int total_cells = this->n_cells[ik]; + +#pragma omp declare reduction(vec_plus : std::vector : std::transform(omp_out.begin(), \ + omp_out.end(), \ + omp_in.begin(), \ + omp_out.begin(), \ + LRI_CV_Tools::plus())) \ + initializer(omp_priv = decltype(omp_orig)(omp_orig.size())) +// // auto start0 = std::chrono::system_clock::now(); +#pragma omp parallel for reduction(vec_plus : result) + for (int idx = 0; idx < total_cells; ++idx) + { + if (exclude_Gamma && this->check_gamma[ik][idx]) + continue; + + ModuleBase::Vector3 vec = this->qGvecs[ik][idx]; + const double vec_sq = vec.norm2() * tpiba * tpiba; + const double vec_abs = std::sqrt(vec_sq); + + const double val_s = std::exp(-exponent * vec_sq) * std::pow(vec_abs, power); + + Tresult phase = func_DPcal_phase(vec); + for (int L = 0; L != lmax + 1; ++L) + { + const double val_l = val_s * std::pow(vec_abs, L); + for (int m = 0; m != 2 * L + 1; ++m) + { + const int lm = L * L + m; + const double val_lm = val_l * this->ylm[ik](lm, idx); + result[lm] = result[lm] + RI::Global_Func::convert>(val_lm) * phase; + } + } + } + // auto end0 = std::chrono::system_clock::now(); + // auto duration0 = + // std::chrono::duration_cast(end0 - start0); + // std::cout << "lattice Time: " + // << double(duration0.count()) * + // std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + + return result; +} + +std::vector Gaussian_Abfs::get_n_supercells(const double& lat0, const ModuleBase::Matrix3& G, const double& Gmax) +{ + std::vector n_supercells(3); + ModuleBase::Matrix3 GI = G.Inverse(); + ModuleBase::Matrix3 latvec = GI.Transpose(); + latvec *= lat0; + std::vector> lat; + lat.resize(3); + lat[0].x = latvec.e11; + lat[0].y = latvec.e12; + lat[0].z = latvec.e13; + lat[1].x = latvec.e21; + lat[1].y = latvec.e22; + lat[1].z = latvec.e23; + lat[2].x = latvec.e31; + lat[2].y = latvec.e32; + lat[2].z = latvec.e33; + + n_supercells[0] = static_cast(std::floor(lat[0].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + n_supercells[1] = static_cast(std::floor(lat[1].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + n_supercells[2] = static_cast(std::floor(lat[2].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + + return n_supercells; +} + +#endif \ No newline at end of file diff --git a/source/module_ri/gaussian_abfs.h b/source/module_ri/gaussian_abfs.h new file mode 100644 index 0000000000..5515b85b7e --- /dev/null +++ b/source/module_ri/gaussian_abfs.h @@ -0,0 +1,135 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-02-27 +//======================= + +#ifndef GAUSSIAN_ABFS_H +#define GAUSSIAN_ABFS_H + +#include "conv_coulomb_pot_k.h" +#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "module_basis/module_pw/pw_basis_k.h" +#include "module_cell/klist.h" + +#include +#include +#include +#include + +class Gaussian_Abfs +{ +/** + * @brief Calculating bare Coulomb integrals in reciprocal space, using Gaussians. + */ + + +/* Gaussian integral + (f_{l_am_a}|f_{l_bm_b})=\sum_{LM}A_{LM}\sum_{\bfG}\largebra{k^{l_a+l_b-L}G_{LM}(\bfk)\tilde{v}(\bfk)e^{-\ci\bfk\cdot\tau}}\Bigg|_{\bfk=\bfq-\bfG} + + A_{LM}=\ci^{(l_a-l_b)}\tilde{N}_{l_a}^*\tilde{N}_{l_b}C^{LM}_{l_am_al_bm_b} + + G_{LM}(\bfk)=k^Le^{-\frac{k^2}{\gamma}}\tilde{Y}_{L}^{M}(\hat{\bfk}) + + N_l=\frac{\gamma^{l+3/2}}{\sqrt{\pi/2}(2l-1)!!} + + \tilde{N}_l=\frac{N_l}{\gamma^{l+3/2}}=\frac{1}{\sqrt{\pi/2}(2l-1)!!} + + C^{LM}_{lm,l'm'}： Gaunt coefficient +*/ + public: + void init(const UnitCell& ucell, + const int& Lmax, + const std::vector>& kvec_c, + const ModuleBase::Matrix3& G, + const double& lambda); + + RI::Tensor> get_Vq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt); + + std::array>, 3> get_dVq( + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt); + + /* +Calculate the lattice sum over a Gaussian: + S(k) := \sum_G |k+G|^{power+L} \exp(-lambda*|k+G|^2) Y_{LM}(k+G) * \exp(i(k+G)\tau) + d_S(k) := S(k) * i * (k+G) +*/ + std::vector> get_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau); + + std::vector, 3>> get_d_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau); + + // construct gaussian basis based on original NAO + Numerical_Orbital_Lm Gauss(const Numerical_Orbital_Lm& orb, const double& lambda); + + private: + double lambda; + double tpiba; + double lat0; + double omega; + std::vector> kvec_c; + std::vector>> qGvecs; + std::vector n_cells; + std::vector> check_gamma; + std::vector ylm; + template + using T_func_DPcal_phase = std::function& vec)>; + template + using T_func_DPcal_lattice_sum + = std::function(const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax)>; + + template + Tout DPcal_Vq_dVq(const double& omega, + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt, + const T_func_DPcal_lattice_sum& func_DPcal_lattice_sum); + + template + std::vector DPcal_lattice_sum(const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const T_func_DPcal_phase& func_DPcal_phase); + + // calculates the double factorial n!! of n + static double double_factorial(const int& n); + static std::vector get_n_supercells(const double& lat0, const ModuleBase::Matrix3& G, const double& Gmax); +}; + +#endif \ No newline at end of file diff --git a/source/module_ri/singular_value.cpp b/source/module_ri/singular_value.cpp new file mode 100644 index 0000000000..4315e4a722 --- /dev/null +++ b/source/module_ri/singular_value.cpp @@ -0,0 +1,303 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-01-01 +//======================= + +#ifndef AUXILIARY_FUNC_CPP +#define AUXILIARY_FUNC_CPP + +#include "singular_value.h" + +#include "conv_coulomb_pot_k.h" +#include "module_base/global_variable.h" +#include "module_base/math_ylmreal.h" +#include "module_base/timer.h" +#include "module_base/tool_title.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" + +#include +#include +#include + +namespace Singular_Value +{ +// for analytic integral of fq +double sum_for_solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int) +{ + const int nks = kvec_c.size(); + + // cal fq sum except q=0 + double fq_sum = 0; + for (size_t ik = 0; ik != nks; ++ik) + fq_sum += kvec_c[ik].norm() ? func_cal_fq(kvec_c[ik]) : 0; + + double chi = fq_int * nks - fq_sum; + + return chi; +} + +// for numerical integral of fq +double solve_chi(const ModuleBase::Matrix3& G, + const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate) +{ + // cal fq integral + double fq_int = Iter_Integral(G, func_cal_fq, nq_arr, niter, eps, a_rate); + + return sum_for_solve_chi(kvec_c, func_cal_fq, fq_int); +} + +// for analytic integral of fq +double solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int) +{ + return sum_for_solve_chi(kvec_c, func_cal_fq, fq_int); +} + +// for analytic integral of fq with gaussian sum +double solve_chi(const int& nks, const T_cal_fq_type_no& func_cal_fq, const double& fq_int) +{ + double chi = fq_int * nks - func_cal_fq(); + + return chi; +} + +double fq_type_0(const double& tpiba, + const ModuleBase::Vector3& qvec, + const int& qdiv, + std::vector>& avec, + std::vector>& bvec) +{ + assert(qvec.norm2()); + + std::vector> baq(3); + std::vector> baq_2(3); + const int qexpo = -abs(qdiv); + const double prefactor = std::pow(ModuleBase::TWO_PI, -qexpo); + + for (size_t i = 0; i != 3; ++i) + { + baq[i] = tpiba * bvec[i] * std::sin(avec[i] * qvec * ModuleBase::TWO_PI); + baq_2[i] = tpiba * bvec[i] * std::sin(avec[i] * qvec * ModuleBase::PI); + } + + double sum_baq = 0; + double sum_baq_2 = 0; + for (size_t i = 1; i != 4; ++i) + { + size_t j = i % 3 + 1; + size_t new_i = i - 1; + size_t new_j = j - 1; + sum_baq_2 += baq_2[new_i] * baq_2[new_i]; + sum_baq += baq[new_i] * baq[new_j]; + } + double fq = prefactor * std::pow(4 * sum_baq_2 + 2 * sum_baq, 0.5 * qexpo); + + return fq; +} + +double cal_type_0(const UnitCell& ucell, + const std::vector>& kvec_c, + const int& qdiv, + const double& qdense, + const int& niter, + const double& eps, + const int& a_rate) +{ + ModuleBase::TITLE("Singular_Value", "cal_type_0"); + ModuleBase::timer::tick("Singular_Value", "cal_type_0"); + + std::vector> avec = {ucell.a1, ucell.a2, ucell.a3}; + std::vector> bvec; + bvec.resize(3); + bvec[0].x = ucell.G.e11; + bvec[0].y = ucell.G.e12; + bvec[0].z = ucell.G.e13; + + bvec[1].x = ucell.G.e21; + bvec[1].y = ucell.G.e22; + bvec[1].z = ucell.G.e23; + + bvec[2].x = ucell.G.e31; + bvec[2].y = ucell.G.e32; + bvec[2].z = ucell.G.e33; + + std::array nq_arr; + const double qdense_tpiba = qdense * ucell.tpiba; + std::transform(bvec.begin(), + bvec.end(), + nq_arr.begin(), + [&qdense_tpiba, &a_rate](ModuleBase::Vector3& vec) -> int { + int index = static_cast(vec.norm() * qdense_tpiba); + return index ? index - index % a_rate : a_rate; + }); + const T_cal_fq_type func_cal_fq_type_0 + = std::bind(&fq_type_0, ucell.tpiba, std::placeholders::_1, qdiv, avec, bvec); + + double val = solve_chi(ucell.G, kvec_c, func_cal_fq_type_0, nq_arr, niter, eps, a_rate); + ModuleBase::timer::tick("Singular_Value", "cal_type_0"); + return val; +} + +double fq_type_1(const double& tpiba, + Gaussian_Abfs& gaussian_abfs, + const int& qdiv, + const double& lambda, + const int& lmax) +{ + const size_t ik = 0; + const double qexpo = -abs(qdiv); + const bool exclude_Gamma = true; + const ModuleBase::Vector3 tau(0, 0, 0); + + auto lattice_sum = gaussian_abfs.get_lattice_sum(tpiba, ik, qexpo, lambda, exclude_Gamma, lmax, tau); + assert(lattice_sum[0].imag() < 1e-10); + double fq = lattice_sum[0].real() * std::sqrt(ModuleBase::FOUR_PI); + + return fq; +} + +double cal_type_1(const UnitCell& ucell, + const std::array& nmp, + const int& qdiv, + const double& start_lambda, + const int& niter, + const double& eps) +{ + ModuleBase::TITLE("Singular_Value", "cal_type_1"); + ModuleBase::timer::tick("Singular_Value", "cal_type_1"); + + ModuleBase::Matrix3 bvec; + bvec.e11 = ucell.G.e11 / nmp[0]; + bvec.e12 = ucell.G.e12 / nmp[0]; + bvec.e13 = ucell.G.e13 / nmp[0]; + + bvec.e21 = ucell.G.e21 / nmp[1]; + bvec.e22 = ucell.G.e22 / nmp[1]; + bvec.e23 = ucell.G.e23 / nmp[1]; + + bvec.e31 = ucell.G.e31 / nmp[2]; + bvec.e32 = ucell.G.e32 / nmp[2]; + bvec.e33 = ucell.G.e33 / nmp[2]; + + const int nks = nmp[0] * nmp[1] * nmp[2]; + const std::vector> qvec(1, ModuleBase::Vector3{0, 0, 0}); + const int lmax = 0; + + auto cal_chi = [&qdiv, &bvec, &nks, &qvec, &lmax, &ucell](const double& lambda) { + Gaussian_Abfs gaussian_abfs; + const double exponent = 1 / lambda; + gaussian_abfs.init(ucell, lmax, qvec, bvec, exponent); + const T_cal_fq_type_no func_cal_fq_type_1 + = std::bind(&fq_type_1, ucell.tpiba, gaussian_abfs, qdiv, lambda, lmax); + double prefactor + = ModuleBase::TWO_PI * std::pow(lambda, -1.0 / qdiv) * ucell.omega / std::pow(ModuleBase::TWO_PI, 3); + double fq_int; + if (qdiv == 2) + fq_int = prefactor * std::sqrt(ModuleBase::PI); + else if (qdiv == 1) + fq_int = prefactor; + else + ModuleBase::WARNING_QUIT("Singular_Value::cal_type_1", "Type 1 fq only supports qdiv=1 or qdiv=2!"); + return solve_chi(nks, func_cal_fq_type_1, fq_int); + }; + + int tot_iter = 0; + double val_extra_old = 0.5 * std::numeric_limits::max(); + double lammda_old = start_lambda; + double val_old = cal_chi(lammda_old); + double val_extra; + for (size_t iter = 0; iter != niter; ++iter) + { + double lammda_new = lammda_old * 0.5; + double val_new = cal_chi(lammda_new); + double dval = (val_new - val_old) / (lammda_new - lammda_old); + val_extra = val_new + dval * (0.0 - lammda_new); + if (std::abs(val_extra - val_extra_old) < eps) + break; + lammda_old = lammda_new; + val_old = val_new; + val_extra_old = val_extra; + tot_iter += 1; + } + + if (tot_iter == niter) + ModuleBase::WARNING_QUIT("Singular_Value::cal_type_1", "not converged!"); + + ModuleBase::timer::tick("Singular_Value", "cal_type_1"); + return val_extra; +} + +double Iter_Integral(const ModuleBase::Matrix3& G, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate) +{ + bool any_negative = std::any_of(nq_arr.begin(), nq_arr.end(), [](int i) { return i < 0; }); + bool any_nthree = std::any_of(nq_arr.begin(), nq_arr.end(), [&a_rate](int i) { return i % a_rate != 0; }); + if (any_negative || any_nthree) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", + "The elements of `nq_arr` should be " + "non-negative and multiples of a_rate!"); + bool all_zero = std::all_of(nq_arr.begin(), nq_arr.end(), [](int i) { return i == 0; }); + if (all_zero) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", + "At least one element of `nq_arr` should be non-zero!"); + + const int nqs = std::accumulate(nq_arr.begin(), nq_arr.end(), 1, [](int a, int b) { return a * (2 * b + 1); }); + std::array qstep{}; + std::array nq_arr_in{}; + int ndim = 0; + for (size_t i = 0; i != 3; ++i) + { + if (nq_arr[i] != 0) + { + qstep[i] = 1.0 / (2 * nq_arr[i] + 1); + ndim += 1; + } + nq_arr_in[i] = static_cast(nq_arr[i] / a_rate); + } + + double integ = 0.0; + int tot_iter = 0; + for (size_t iter = 0; iter != niter; ++iter) + { + double integ_iter = 0.0; + for (int ig1 = -nq_arr[0]; ig1 != nq_arr[0] + 1; ++ig1) + for (int ig2 = -nq_arr[1]; ig2 != nq_arr[1] + 1; ++ig2) + for (int ig3 = -nq_arr[2]; ig3 != nq_arr[2] + 1; ++ig3) + { + if (std::abs(ig1) <= nq_arr_in[0] && std::abs(ig2) <= nq_arr_in[1] && std::abs(ig3) <= nq_arr_in[2]) + continue; + ModuleBase::Vector3 qvec; // direct + qvec.x = qstep[0] * ig1; + qvec.y = qstep[1] * ig2; + qvec.z = qstep[2] * ig3; + integ_iter += func_cal_fq(qvec * G); + } + integ_iter /= nqs * pow(a_rate, ndim * iter); // Each iteration reduces dq by a + // multiple of a_rate + integ += integ_iter; + if (iter != 0 && integ_iter < eps) + break; + std::for_each(qstep.begin(), qstep.end(), [&a_rate](double& qs) { qs /= a_rate; }); + tot_iter += 1; + } + + if (tot_iter == niter) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", "not converged!"); + + return integ; +} +} // namespace Singular_Value + +#endif \ No newline at end of file diff --git a/source/module_ri/singular_value.h b/source/module_ri/singular_value.h new file mode 100644 index 0000000000..6bcf0fa03e --- /dev/null +++ b/source/module_ri/singular_value.h @@ -0,0 +1,81 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-01-10 +//======================= + +#ifndef AUXILIARY_FUNC_H +#define AUXILIARY_FUNC_H + +#include "fq_type.h" +#include "gaussian_abfs.h" +#include "module_basis/module_pw/pw_basis_k.h" +#include "module_cell/klist.h" + +#include +#include + +namespace Singular_Value +{ +/** + * @brief Calculating correction of Coulomb singularity + * + Type_0, // Phys. Rev. B, 75:205126, May 2007. + Type_1, // Phys. Rev. B 48, 5058. August 1993. + */ + +using T_cal_fq_type = std::function& gk)>; +using T_cal_fq_type_no = std::function; + +double cal_type_0(const UnitCell& ucell, + const std::vector>& kvec_c, + const int& qdiv, + const double& qdense, + const int& niter, + const double& eps, + const int& a_rate); +double cal_type_1(const UnitCell& ucell, + const std::array& nmp, + const int& qdiv, + const double& start_lambda, + const int& niter, + const double& eps); + +double solve_chi(const ModuleBase::Matrix3& G, + const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate); +double solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int); +double solve_chi(const int& nks, const T_cal_fq_type_no& func_cal_fq, const double& fq_int); +double sum_for_solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int); +double Iter_Integral(const ModuleBase::Matrix3& G, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate); + +// TODO: lower dimension please see PHYSICAL REVIEW B 87, 165122 (2013) + +// qdiv=2 i.e. q^{-2} for 3D; +// qdiv=1 i.e. q^{-1} for 2D. +double fq_type_0(const double& tpiba, + const ModuleBase::Vector3& qvec, + const int& qdiv, + std::vector>& avec, + std::vector>& bvec); +// gamma: chosen as the radius of sphere which has the same volume as the Brillouin zone. +double fq_type_1(const double& tpiba, + Gaussian_Abfs& gaussian_abfs, + const int& qdiv, + const double& lambda, + const int& lmax); +}; // namespace Singular_Value + +#endif \ No newline at end of file diff --git a/tests/08_EXX/07_KP_CR_HSE/INPUT b/tests/08_EXX/07_KP_CR_HSE/INPUT index f36f16b619..2099ba4984 100644 --- a/tests/08_EXX/07_KP_CR_HSE/INPUT +++ b/tests/08_EXX/07_KP_CR_HSE/INPUT @@ -29,7 +29,7 @@ dft_functional hse exx_real_number 1 exx_pca_threshold 1E-3 exx_c_threshold 1E-3 -exx_v_threshold 1 +exx_v_threshold 0.25 exx_dm_threshold 1E-3 exx_cauchy_threshold 1E-4 exx_ccp_rmesh_times 1 diff --git a/tests/08_EXX/08_KP_HSE_symm/INPUT b/tests/08_EXX/08_KP_HSE_symm/INPUT index 233f905222..40908cf2b7 100644 --- a/tests/08_EXX/08_KP_HSE_symm/INPUT +++ b/tests/08_EXX/08_KP_HSE_symm/INPUT @@ -30,7 +30,7 @@ dft_functional hse exx_real_number 1 exx_pca_threshold 1E-4 exx_c_threshold 1E-4 -exx_v_threshold 1 +exx_v_threshold 0.25 exx_dm_threshold 1E-4 exx_cauchy_threshold 1E-6 exx_ccp_rmesh_times 1 diff --git a/tests/08_EXX/11_KP_PBE0/INPUT b/tests/08_EXX/11_KP_PBE0/INPUT index c3495e2d41..470af242b5 100644 --- a/tests/08_EXX/11_KP_PBE0/INPUT +++ b/tests/08_EXX/11_KP_PBE0/INPUT @@ -29,7 +29,7 @@ dft_functional pbe0 exx_real_number 1 exx_pca_threshold 1E-3 exx_c_threshold 1E-3 -exx_v_threshold 1 +exx_v_threshold 0.25 exx_dm_threshold 1E-3 exx_cauchy_threshold 1E-4 exx_ccp_rmesh_times 2 diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT new file mode 100644 index 0000000000..941c225662 --- /dev/null +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 + +calculation scf + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden + +#Parameters (7.Hybrid) +dft_functional cam_pbeh +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_cauchy_threshold 1E-4 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/KPT b/tests/08_EXX/13_NO_KP_CAMPBEH/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/README b/tests/08_EXX/13_NO_KP_CAMPBEH/README new file mode 100644 index 0000000000..21461ad280 --- /dev/null +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/README @@ -0,0 +1 @@ +CAM-PBEh calculation on Si, multiple k-points diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/STRU b/tests/08_EXX/13_NO_KP_CAMPBEH/STRU new file mode 100644 index 0000000000..fdb1e7024d --- /dev/null +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.000 Si_dojo_nsoc.upf + +NUMERICAL_ORBITAL +Si_dojo_6au_sz.orb + +LATTICE_CONSTANT +1.889766 + +LATTICE_VECTORS +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/result.ref b/tests/08_EXX/13_NO_KP_CAMPBEH/result.ref new file mode 100644 index 0000000000..e8ff3e5c33 --- /dev/null +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/result.ref @@ -0,0 +1,3 @@ +etotref -184.2691047017444 +etotperatomref -92.1345523508722 +totaltimeref 2.81 diff --git a/tests/08_EXX/CASES_CPU.txt b/tests/08_EXX/CASES_CPU.txt index c071c576b4..25b08a8e85 100644 --- a/tests/08_EXX/CASES_CPU.txt +++ b/tests/08_EXX/CASES_CPU.txt @@ -10,6 +10,7 @@ 10_KP_HF 11_KP_PBE0 12_KP_OXC +13_NO_KP_CAMPBEH 51_GO_LR 52_GO_LR_PBE 53_GO_LR_HF diff --git a/tools/rt-tddft-tools/examples/Absorpation-N2/SPIN1_DIPOLE b/tools/rt-tddft-tools/examples/Absorpation-N2/SPIN1_DIPOLE deleted file mode 100644 index cbbcf22acf..0000000000 --- a/tools/rt-tddft-tools/examples/Absorpation-N2/SPIN1_DIPOLE +++ /dev/null @@ -1,10001 +0,0 @@ -0 75.791213 75.791213 89.570151 -1 75.791213 75.791213 89.570151 -2 75.791213 75.791213 89.570151 -3 75.791213 75.791213 89.570151 -4 75.791213 75.791213 89.570151 -5 75.791213 75.791213 89.570151 -6 75.791213 75.791213 89.570151 -7 75.791213 75.791213 89.570151 -8 75.791213 75.791213 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89.577118 -1908 75.793408 75.78902 89.617117 -1909 75.794015 75.788414 89.656935 -1910 75.794611 75.787817 89.696421 -1911 75.795195 75.787234 89.735425 -1912 75.795764 75.786665 89.773795 -1913 75.796315 75.786113 89.811383 -1914 75.796847 75.785581 89.84804 -1915 75.797358 75.785071 89.883623 -1916 75.797844 75.784584 89.917992 -1917 75.798306 75.784122 89.95101 -1918 75.79874 75.783688 89.982547 -1919 75.799145 75.783283 90.012478 -1920 75.799519 75.782908 90.040687 -1921 75.799862 75.782565 90.067063 -1922 75.800171 75.782256 90.091506 -1923 75.800446 75.78198 90.113923 -1924 75.800686 75.78174 90.134231 -1925 75.80089 75.781536 90.152357 -1926 75.801057 75.781368 90.168238 -1927 75.801187 75.781238 90.181823 -1928 75.80128 75.781145 90.193067 -1929 75.801335 75.78109 90.20194 -1930 75.801351 75.781073 90.208421 -1931 75.80133 75.781094 90.212498 -1932 75.801271 75.781152 90.214169 -1933 75.801175 75.781249 90.213444 -1934 75.801041 75.781382 90.210341 -1935 75.80087 75.781553 90.204886 -1936 75.800663 75.78176 90.197115 -1937 75.800421 75.782002 90.187072 -1938 75.800144 75.782279 90.174808 -1939 75.799834 75.782589 90.160383 -1940 75.79949 75.782932 90.143861 -1941 75.799116 75.783307 90.125315 -1942 75.798711 75.783711 90.104825 -1943 75.798278 75.784144 90.082473 -1944 75.797818 75.784605 90.058351 -1945 75.797332 75.78509 90.032552 -1946 75.796823 75.7856 90.005176 -1947 75.796292 75.786131 89.976326 -1948 75.795741 75.786682 89.946115 -1949 75.795173 75.78725 89.914652 -1950 75.794589 75.787834 89.882055 -1951 75.793992 75.788432 89.848444 -1952 75.793384 75.78904 89.813941 -1953 75.792767 75.789657 89.778674 -1954 75.792143 75.790281 89.742771 -1955 75.791517 75.790908 89.706365 -1956 75.790888 75.791536 89.669589 -1957 75.790261 75.792163 89.63258 -1958 75.789637 75.792787 89.595474 -1959 75.78902 75.793405 89.558409 -1960 75.788411 75.794014 89.521526 -1961 75.787813 75.794612 89.484961 -1962 75.787229 75.795196 89.448854 -1963 75.78666 75.795765 89.41334 -1964 75.786109 75.796315 89.378555 -1965 75.785579 75.796845 89.344629 -1966 75.785072 75.797353 89.311693 -1967 75.784588 75.797836 89.27987 -1968 75.784132 75.798293 89.24928 -1969 75.783703 75.798721 89.220038 -1970 75.783305 75.79912 89.19225 -1971 75.782938 75.799486 89.166019 -1972 75.782603 75.799821 89.14144 -1973 75.782303 75.800121 89.118597 -1974 75.782037 75.800386 89.097569 -1975 75.781808 75.800615 89.078427 -1976 75.781615 75.800808 89.061231 -1977 75.781458 75.800965 89.046033 -1978 75.781339 75.801083 89.032876 -1979 75.781258 75.801165 89.021794 -1980 75.781213 75.80121 89.012809 -1981 75.781205 75.801217 89.005942 -1982 75.781235 75.801188 89.001198 -1983 75.7813 75.801123 88.998574 -1984 75.7814 75.801022 88.99806 -1985 75.781535 75.800887 88.999638 -1986 75.781704 75.800718 89.003281 -1987 75.781906 75.800516 89.008957 -1988 75.78214 75.800283 89.016622 -1989 75.782404 75.800018 89.02623 -1990 75.782698 75.799725 89.037727 -1991 75.783019 75.799404 89.051051 -1992 75.783368 75.799055 89.066136 -1993 75.783742 75.798681 89.082913 -1994 75.78414 75.798283 89.101304 -1995 75.784561 75.797863 89.121229 -1996 75.785003 75.797421 89.142604 -1997 75.785465 75.796959 89.165341 -1998 75.785945 75.796479 89.189347 -1999 75.786442 75.795982 89.214529 -2000 75.786955 75.79547 89.240789 -2001 75.78748 75.794945 89.268026 -2002 75.788018 75.794408 89.296138 -2003 75.788566 75.79386 89.325024 -2004 75.789122 75.793304 89.35457 -2005 75.789685 75.792742 89.384671 -2006 75.790253 75.792174 89.415215 -2007 75.790823 75.791604 89.446092 -2008 75.791394 75.791033 89.477186 -2009 75.791965 75.790463 89.508384 -2010 75.792532 75.789896 89.539569 -2011 75.793093 75.789334 89.570627 -2012 75.793648 75.78878 89.60144 -2013 75.794193 75.788235 89.631893 -2014 75.794726 75.787701 89.661871 -2015 75.795246 75.787181 89.691262 -2016 75.795751 75.786677 89.719955 -2017 75.796237 75.78619 89.747842 -2018 75.796705 75.785723 89.77482 -2019 75.79715 75.785277 89.800787 -2020 75.797573 75.784854 89.825651 -2021 75.79797 75.784457 89.849322 -2022 75.798341 75.784085 89.871717 -2023 75.798684 75.783742 89.892762 -2024 75.798998 75.783428 89.912388 -2025 75.799281 75.783145 89.930533 -2026 75.799532 75.782893 89.947147 -2027 75.799751 75.782674 89.962185 -2028 75.799937 75.782487 89.975609 -2029 75.800089 75.782335 89.987394 -2030 75.800207 75.782217 89.997518 -2031 75.800291 75.782132 90.005969 -2032 75.80034 75.782083 90.012744 -2033 75.800355 75.782067 90.017844 -2034 75.800336 75.782086 90.021281 -2035 75.800284 75.782138 90.023071 -2036 75.800198 75.782223 90.023233 -2037 75.800081 75.78234 90.021797 -2038 75.799932 75.782489 90.018797 -2039 75.799753 75.782668 90.014269 -2040 75.799545 75.782875 90.008257 -2041 75.799309 75.783111 90.000808 -2042 75.799046 75.783373 89.99197 -2043 75.798759 75.78366 89.981799 -2044 75.798449 75.783971 89.970352 -2045 75.798117 75.784303 89.957687 -2046 75.797764 75.784655 89.943867 -2047 75.797393 75.785026 89.928958 -2048 75.797006 75.785414 89.913025 -2049 75.796603 75.785817 89.896137 -2050 75.796186 75.786233 89.878364 -2051 75.795758 75.786662 89.859779 -2052 75.79532 75.7871 89.840454 -2053 75.794873 75.787547 89.820463 -2054 75.794419 75.788002 89.79988 -2055 75.793959 75.788462 89.778782 -2056 75.793495 75.788926 89.757245 -2057 75.793028 75.789394 89.735346 -2058 75.79256 75.789863 89.713161 -2059 75.792091 75.790332 89.690768 -2060 75.791623 75.7908 89.668246 -2061 75.791158 75.791266 89.645672 -2062 75.790696 75.791728 89.623125 -2063 75.790238 75.792186 89.600681 -2064 75.789787 75.792637 89.578418 -2065 75.789343 75.793082 89.556414 -2066 75.788907 75.793518 89.534743 -2067 75.788481 75.793944 89.51348 -2068 75.788066 75.794359 89.4927 -2069 75.787664 75.794763 89.472473 -2070 75.787274 75.795152 89.452867 -2071 75.7869 75.795527 89.43395 -2072 75.786541 75.795886 89.415782 -2073 75.7862 75.796227 89.398424 -2074 75.785877 75.79655 89.38193 -2075 75.785573 75.796854 89.366348 -2076 75.78529 75.797137 89.351723 -2077 75.785029 75.797399 89.338094 -2078 75.78479 75.797638 89.325493 -2079 75.784573 75.797854 89.313948 -2080 75.784381 75.798046 89.303479 -2081 75.784214 75.798214 89.2941 -2082 75.784071 75.798356 89.28582 -2083 75.783954 75.798474 89.278642 -2084 75.783862 75.798565 89.272563 -2085 75.783796 75.798631 89.267576 -2086 75.783755 75.798671 89.263667 -2087 75.783741 75.798686 89.26082 -2088 75.783751 75.798675 89.259013 -2089 75.783787 75.798639 89.258223 -2090 75.783848 75.798578 89.25842 -2091 75.783933 75.798492 89.25958 -2092 75.784042 75.798383 89.261669 -2093 75.784173 75.798252 89.264652 -2094 75.784327 75.798098 89.268496 -2095 75.784502 75.797922 89.273166 -2096 75.784697 75.797727 89.278624 -2097 75.784912 75.797512 89.284834 -2098 75.785145 75.797279 89.291759 -2099 75.785394 75.797029 89.299359 -2100 75.78566 75.796763 89.307598 -2101 75.78594 75.796483 89.316436 -2102 75.786233 75.79619 89.325835 -2103 75.786537 75.795885 89.335754 -2104 75.786852 75.79557 89.346154 -2105 75.787176 75.795246 89.356995 -2106 75.787507 75.794915 89.368236 -2107 75.787844 75.794577 89.379837 -2108 75.788186 75.794235 89.391756 -2109 75.788531 75.79389 89.403953 -2110 75.788878 75.793544 89.416384 -2111 75.789225 75.793196 89.429009 -2112 75.789572 75.792849 89.441785 -2113 75.789918 75.792504 89.454671 -2114 75.79026 75.792161 89.467625 -2115 75.790599 75.791823 89.480603 -2116 75.790933 75.791489 89.493568 -2117 75.791262 75.791161 89.506478 -2118 75.791584 75.790838 89.519293 -2119 75.791899 75.790523 89.531974 -2120 75.792207 75.790216 89.544486 -2121 75.792506 75.789917 89.556791 -2122 75.792796 75.789626 89.568857 -2123 75.793078 75.789345 89.580652 -2124 75.793349 75.789074 89.592146 -2125 75.793611 75.788813 89.603313 -2126 75.793861 75.788562 89.61413 -2127 75.794101 75.788322 89.624575 -2128 75.79433 75.788093 89.634632 -2129 75.794548 75.787876 89.644286 -2130 75.794753 75.78767 89.653526 -2131 75.794947 75.787477 89.662347 -2132 75.795129 75.787295 89.670744 -2133 75.795298 75.787126 89.678715 -2134 75.795455 75.786969 89.686265 -2135 75.7956 75.786824 89.693398 -2136 75.795732 75.786692 89.700121 -2137 75.795852 75.786572 89.706445 -2138 75.795959 75.786465 89.71238 -2139 75.796053 75.786371 89.717938 -2140 75.796135 75.786288 89.723134 -2141 75.796205 75.786219 89.727979 -2142 75.796263 75.786161 89.732487 -2143 75.796308 75.786116 89.736671 -2144 75.796341 75.786083 89.740541 -2145 75.796362 75.786061 89.744108 -2146 75.796372 75.786052 89.747383 -2147 75.79637 75.786054 89.750367 -2148 75.796356 75.786068 89.753068 -2149 75.796331 75.786093 89.755489 -2150 75.796294 75.786129 89.757631 -2151 75.796247 75.786177 89.759494 -2152 75.796188 75.786235 89.761075 -2153 75.796119 75.786304 89.762371 -2154 75.796039 75.786384 89.763377 -2155 75.795949 75.786474 89.764087 -2156 75.79585 75.786574 89.764495 -2157 75.79574 75.786683 89.764594 -2158 75.795621 75.786802 89.764378 -2159 75.795494 75.786929 89.76384 -2160 75.795358 75.787066 89.762973 -2161 75.795214 75.787209 89.761773 -2162 75.795063 75.787361 89.760234 -2163 75.794905 75.787519 89.758352 -2164 75.79474 75.787683 89.756126 -2165 75.794571 75.787853 89.753553 -2166 75.794396 75.788028 89.750633 -2167 75.794217 75.788207 89.747368 -2168 75.794034 75.78839 89.743759 -2169 75.793849 75.788576 89.739811 -2170 75.793661 75.788764 89.735531 -2171 75.793471 75.788954 89.73092 -2172 75.79328 75.789145 89.725985 -2173 75.793088 75.789338 89.720736 -2174 75.792895 75.789531 89.715179 -2175 75.792702 75.789724 89.709323 -2176 75.792509 75.789917 89.703176 -2177 75.792316 75.79011 89.696745 -2178 75.792124 75.790303 89.690037 -2179 75.791931 75.790495 89.68306 -2180 75.79174 75.790687 89.675818 -2181 75.791548 75.790879 89.668317 -2182 75.791356 75.79107 89.660561 -2183 75.791165 75.791262 89.652552 -2184 75.790973 75.791453 89.644291 -2185 75.790781 75.791645 89.63578 -2186 75.790588 75.791838 89.627019 -2187 75.790394 75.792032 89.618007 -2188 75.7902 75.792226 89.608745 -2189 75.790004 75.792422 89.599232 -2190 75.789807 75.792619 89.589469 -2191 75.789608 75.792818 89.579459 -2192 75.789408 75.793017 89.569204 -2193 75.789207 75.793218 89.558712 -2194 75.789004 75.79342 89.547991 -2195 75.788801 75.793623 89.537051 -2196 75.788597 75.793827 89.525908 -2197 75.788392 75.794031 89.51458 -2198 75.788188 75.794235 89.503089 -2199 75.787985 75.794438 89.491459 -2200 75.787783 75.794639 89.479722 -2201 75.787583 75.794839 89.467908 -2202 75.787386 75.795035 89.456055 -2203 75.787193 75.795228 89.444202 -2204 75.787004 75.795417 89.432392 -2205 75.786821 75.7956 89.420669 -2206 75.786643 75.795777 89.409079 -2207 75.786473 75.795947 89.397671 -2208 75.786311 75.796108 89.386494 -2209 75.786159 75.796261 89.375598 -2210 75.786016 75.796403 89.365032 -2211 75.785884 75.796535 89.354846 -2212 75.785764 75.796655 89.345091 -2213 75.785656 75.796763 89.335813 -2214 75.785562 75.796857 89.32706 -2215 75.785482 75.796937 89.318878 -2216 75.785416 75.797003 89.31131 -2217 75.785366 75.797053 89.304397 -2218 75.785331 75.797088 89.298177 -2219 75.785312 75.797108 89.292688 -2220 75.78531 75.79711 89.287963 -2221 75.785324 75.797097 89.284033 -2222 75.785354 75.797066 89.280927 -2223 75.785402 75.797019 89.278669 -2224 75.785466 75.796956 89.277283 -2225 75.785546 75.796876 89.276785 -2226 75.785644 75.796779 89.277199 -2227 75.785757 75.796666 89.278534 -2228 75.785887 75.796536 89.280803 -2229 75.786033 75.796391 89.284013 -2230 75.786195 75.79623 89.288169 -2231 75.786372 75.796053 89.293275 -2232 75.786564 75.795861 89.299331 -2233 75.786771 75.795654 89.306335 -2234 75.786994 75.795433 89.314283 -2235 75.78723 75.795196 89.323169 -2236 75.787481 75.794946 89.332983 -2237 75.787747 75.794681 89.343715 -2238 75.788026 75.794402 89.355352 -2239 75.788319 75.794109 89.367879 -2240 75.788626 75.793803 89.381276 -2241 75.788946 75.793483 89.395524 -2242 75.789279 75.79315 89.410599 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7.821094211611851529e-04 -1.723108722589701529e+03 7.174248564707183832e-04 -1.723125952815416213e+03 2.002114377716949882e-03 -1.723143183041130897e+03 2.651147388439479766e-03 -1.723160413266845580e+03 2.450029640849247202e-03 -1.723177643492560037e+03 1.460383435071316207e-03 diff --git a/tools/rt-tddft-tools/examples/ground-state-projection-Si/projection.py b/tools/rt-tddft-tools/examples/ground-state-projection-Si/projection.py index 10fa518c2a..e889e5b2e1 100644 --- a/tools/rt-tddft-tools/examples/ground-state-projection-Si/projection.py +++ b/tools/rt-tddft-tools/examples/ground-state-projection-Si/projection.py @@ -1,5 +1,7 @@ -import numpy as np import matplotlib.pyplot as plt +import numpy as np + + class Projection: def __init__(self, stepref, klist, steps, fdir='./OUT.ABACUS', wfc_dir='', s_dir=''): self.stepref = stepref diff --git a/tools/rt-tddft-tools/overlap_generator.py b/tools/rt-tddft-tools/overlap_generator.py index d86f1af940..370a0ff653 100644 --- a/tools/rt-tddft-tools/overlap_generator.py +++ b/tools/rt-tddft-tools/overlap_generator.py @@ -1,11 +1,12 @@ -from pyatb.easy_use import stru_analyzer -from pyabacus import ModuleNAO as nao -from pyabacus import ModuleBase as base -import numpy as np +import re from collections import Counter + +import numpy as np import pyatb +from pyabacus import ModuleBase as base +from pyabacus import ModuleNAO as nao from pyatb.easy_use import stru_analyzer -import re + Bohr=0.5291772105638411 class overlap_R: def __init__(self, orb_file_dir, atoms0, atomst): diff --git a/tools/rt-tddft-tools/readme.md b/tools/rt-tddft-tools/readme.md new file mode 100644 index 0000000000..e69de29bb2