From e0d68a5fe8a706255f92c32f437ce1c4aa1e57bd Mon Sep 17 00:00:00 2001 From: Toru Shiozaki Date: Thu, 8 Feb 2018 16:42:51 -0600 Subject: [PATCH] manual updates for v1.1.0 --- docs/_sources/grad/force.rst.txt | 12 ------------ docs/_sources/smith/caspt2.rst.txt | 9 +-------- docs/_sources/smith/relcaspt2.rst.txt | 7 ------- docs/grad/force.html | 16 ---------------- docs/searchindex.js | 2 +- docs/smith/caspt2.html | 11 +---------- docs/smith/relcaspt2.html | 9 --------- 7 files changed, 3 insertions(+), 63 deletions(-) diff --git a/docs/_sources/grad/force.rst.txt b/docs/_sources/grad/force.rst.txt index a2e0bb8ad..88b0e24e8 100644 --- a/docs/_sources/grad/force.rst.txt +++ b/docs/_sources/grad/force.rst.txt @@ -107,18 +107,6 @@ Optional Keywords | **Default:** 100 | **Recommendation:** Increase the value when Z-vector equation does not converge. -.. topic:: ``save_ref`` - - | **Description:** The reference wavefunction is saved to an archive file. - | **Datatype:** bool - | **Default:** false - | **Recommendation:** Save file if it is likely that the calculation will need to be restarted. - -.. topic:: ``ref_out`` - - | **Description:** The name of the archive file for the stored reference. The path to the location the file should be written can also be specified here. - | **Datatype:** string - .. topic:: ``nproc`` | **Description:** The numerical gradient code is embarrassingly parallelized so that the displacements in the finite difference calculations can be run at the same time. The nproc keyword allows the user to specify the number of MPI processes to be used for each energy calculation. diff --git a/docs/_sources/smith/caspt2.rst.txt b/docs/_sources/smith/caspt2.rst.txt index 54f544f99..958ed55f2 100644 --- a/docs/_sources/smith/caspt2.rst.txt +++ b/docs/_sources/smith/caspt2.rst.txt @@ -115,19 +115,12 @@ The default values are recommended unless mentioned otherwise. | **Datatype:** int | **Default:** 10 -.. topic:: ``cimaxtile`` - - | **Description:** Maximum number of Slater determinants in a single data tile used in CASPT2 gradient. - | **Datatype:** int - | **Default:** 100 (When number of determinants is over 10000), 10 (otherwise) - | **Recommendation:** Use default. Increase further when the number of determinants is larger. - .. topic:: ``cimaxchunk`` | **Description:** Number of elements per pass in the multipassing algorithm. | **Datatype:** int | **Default:** 317520001 - | **Recommendation:** This number is adjusted for 64GB of memory. Decrease if necessary. + | **Recommendation:** This number is adjusted for 64GB of memory per node. Decrease if necessary. .. topic:: ``davidson_subspace`` diff --git a/docs/_sources/smith/relcaspt2.rst.txt b/docs/_sources/smith/relcaspt2.rst.txt index 15adaa691..2cef44fcc 100644 --- a/docs/_sources/smith/relcaspt2.rst.txt +++ b/docs/_sources/smith/relcaspt2.rst.txt @@ -103,13 +103,6 @@ The default values are recommended unless mentioned otherwise. | **Datatype:** int | **Default:** 10 -.. topic:: ``cimaxtile`` - - | **Description:** Maximum number of Slater determinants in a single data tile used in CASPT2 gradient. - | **Datatype:** int - | **Default:** 100 (When number of determinants is over 10000), 10 (otherwise) - | **Recommendation:** Use default. Increase further when the number of determinants is larger. - .. topic:: ``davidson_subspace`` | **Description:** Number of vectors retained in the limited-memory Davidson algorithm. diff --git a/docs/grad/force.html b/docs/grad/force.html index 1a6001d93..ef415902f 100644 --- a/docs/grad/force.html +++ b/docs/grad/force.html @@ -185,22 +185,6 @@

Optional Keywords -

save_ref

-
-
Description: The reference wavefunction is saved to an archive file.
-
Datatype: bool
-
Default: false
-
Recommendation: Save file if it is likely that the calculation will need to be restarted.
-
- -
-

ref_out

-
-
Description: The name of the archive file for the stored reference. The path to the location the file should be written can also be specified here.
-
Datatype: string
-
-
-

nproc

Description: The numerical gradient code is embarrassingly parallelized so that the displacements in the finite difference calculations can be run at the same time. The nproc keyword allows the user to specify the number of MPI processes to be used for each energy calculation.
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space decomposition method","ASD-DMRG","ASD orbital optimization","Description","Dimer ASD","Description","Author contributions","Configuration interaction","Full configuration interaction (FCI)","Restricted active space configuration interaction (RASCI)","Relativistic full configuration interaction (RelFCI)","Funding and citation","Interface to dynamics codes","Nuclear gradient and derivative coupling","Nuclear gradients and related functionalities","Molecular Hessian and frequency analysis","Description of input structure","Brilliantly Advanced General Electronic-structure Library","Orbital localization","Miscellaneous features","MOLDEN","Printing orbital densities to cube files","Saving and loading MOs and CI coefficients","Required keywords","Molecule specification","Complete active space self-consistent field (CASSCF)","Multiconfiguration self-consistent field","Relativistic complete active space self-consistent field (RelCASSCF)","Molecular geometry optimization","Multireference second-order perturbation theory (CASPT2)","M\u00f8ller\u2013Plesset perturbation theory (MP2)","N-electron valence state perturbation theory (NEVPT2)","Perturbation theory","Relativistic multireference second-order perturbation theory (RelCASPT2)","How to run BAGEL","Installation","First steps with BAGEL","Dirac\u2013Hartree\u2013Fock","Hartree\u2013Fock","Self-consistent field","Multireference second-order perturbation theory (CASPT2)","Multireference configuration interaction (MRCI)","Relativistic multireference second-order perturbation theory (RelCASPT2)","Relativistic Multireference configuration interaction (RelMRCI)","SMITH3-generated code","Constants","Supplementary information","BAGEL user 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space decomposition method","ASD-DMRG","ASD orbital optimization","Description","Dimer ASD","Description","Author contributions","Configuration interaction","Full configuration interaction (FCI)","Restricted active space configuration interaction (RASCI)","Relativistic full configuration interaction (RelFCI)","Funding and citation","Interface to dynamics codes","Nuclear gradient and derivative coupling","Nuclear gradients and related functionalities","Molecular Hessian and frequency analysis","Description of input structure","Brilliantly Advanced General Electronic-structure Library","Orbital localization","Miscellaneous features","MOLDEN","Printing orbital densities to cube files","Saving and loading MOs and CI coefficients","Required keywords","Molecule specification","Complete active space self-consistent field (CASSCF)","Multiconfiguration self-consistent field","Relativistic complete active space self-consistent field (RelCASSCF)","Molecular geometry optimization","Multireference second-order perturbation theory (CASPT2)","M\u00f8ller\u2013Plesset perturbation theory (MP2)","N-electron valence state perturbation theory (NEVPT2)","Perturbation theory","Relativistic multireference second-order perturbation theory (RelCASPT2)","How to run BAGEL","Installation","First steps with BAGEL","Dirac\u2013Hartree\u2013Fock","Hartree\u2013Fock","Self-consistent field","Multireference second-order perturbation theory (CASPT2)","Multireference configuration interaction (MRCI)","Relativistic multireference second-order perturbation theory (RelCASPT2)","Relativistic Multireference configuration interaction (RelMRCI)","SMITH3-generated code","Constants","Supplementary information","BAGEL user manual"],titleterms:{"export":[12,13],"function":14,"m\u00f8ller":30,MOs:22,activ:[0,5,8,9,10,18,25,27],active_thresh:3,adapt:28,advanc:17,algorithm:[2,8,18,25,27,28],analysi:15,angstrom:[3,21,23],aniso:[10,27],asd:[1,2,4],atom:23,author:6,aux_basi:[30,31],auxiliari:23,bagel:[11,13,27,31,34,35,36,37,38,40,41,42,43,47],basi:23,basis_typ:23,batchsiz:9,block_diag_fock:[40,42],breit:[10,27,37],brilliantli:17,build:35,canonic:2,caspt2:[29,40],casscf:[25,40,41,42,43],cfmm:23,charg:[4,8,10,25,27,37,38],cimaxchunk:40,cimaxtil:[],citat:11,cite:11,code:[12,44],coeffici:22,command:34,common:3,complet:[25,27],configur:[7,8,9,10,41,43],conic:28,consist:[25,26,27,39],constant:45,construct:[1,2,4],continue_geom:22,contribut:6,conv_ignor:[25,27,37],converg:28,core:23,coupl:13,coval:3,criteria:28,cube:21,davidson_subspac:[4,8,10,27,40,41,42,43],decomposit:0,defin:23,densiti:[13,21,23],density_filenam:21,density_print:13,deriv:13,descript:[1,2,3,4,5,8,9,10,12,13,15,16,18,20,21,22,25,27,28,30,31,37,38,40,41,42,43],df_basi:23,dgrad:13,diis_start:[37,38],dimer:[2,3,4],dimer_act:3,dipol:[4,8,13],dirac:37,dkh:23,dma:38,dmrg:1,download:35,dummi:23,dynam:12,ecp:23,effect:23,electron:[17,31],energi:[12,28],energy_thresh:2,environ:34,exampl:[1,4,8,9,10,12,13,15,16,18,20,21,22,23,25,27,28,30,31,37,38,40,41,42,43],exchang:38,export_singl:[12,13],fci:[4,8],fci_algorithm:25,featur:[19,23],field:[25,26,27,39],file:[12,20,21,22],finite_nucleu:23,first:36,fit:23,fmm:38,fock:[37,38],forc:13,force_0:12,force_1:12,form:3,format:12,frequenc:15,frozen:[8,10,30,31,40,41,42,43],full:[8,10],fund:11,gaunt:[10,27,37],gener:[12,13,17,27,31,37,38,40,41,42,43,44],geometri:[23,28],grad:13,gradient:[13,14],gradient_thresh:2,hartre:[37,38],hcore_guess:27,hess_approx:28,hess_upd:28,hessian:15,how:[11,12,34],inc_siz:21,inform:46,input:[1,4,8,9,10,12,13,15,16,18,20,21,22,25,28,34,40,42],instal:35,interact:[7,8,9,10,41,43],interfac:12,intern:28,intersect:28,istat:31,keyword:[1,2,3,4,5,8,9,10,12,13,15,18,20,21,22,23,25,27,28,30,31,37,38,40,41,42,43],librari:17,link:3,lmax:38,lmax_exchang:38,load:22,local:[3,5,18],lowdin:18,magnetic_field:23,manual:47,mass:15,matrix:4,max_hol:9,max_it:4,max_particl:9,maxchang:28,maxdisp:28,maxgrad:28,maxit:[1,2,8,10,25,27,28,37,38,40,41,42,43],maxiter_fci:[8,10,25,27],maxiter_micro:[25,27],maxiter_scf:[37,38],maxstep:28,maxtil:[40,41,42,43],maxzit:[13,28],mdci_reference_geometri:28,mep_direct:28,method:[0,1,4,13,15,28,40,42],minimum:28,miscellan:19,mo_filenam:21,modifi:12,molden:20,molden_fil:23,molecul:24,molecular:[15,28],mp2:30,mrci:41,multiconfigur:26,multipol:38,multirefer:[29,33,40,41,42,43],multisit:[1,5],nacm:13,nacme_0_1:12,nacmtyp:[13,28],nact:[25,27],natocc:[25,27],nclose:[25,27],ncore:[8,10,30,31,40,41,42,43],nevpt2:31,nfrozenvirt:[40,41,42,43],ngrid:[],nguess:[4,8],non:3,nopen:38,norb:[8,10],nproc:[13,15],nspin:[4,8,25],nstate:[1,4,8,25],ntrunc:1,nuclear:[13,14],numer:[13,28],numerical_dx:28,occupi:18,only_electron:27,only_int:[8,10],optim:[2,28],option:[4,13,15,23,28],opttyp:28,orbit:[2,18,20,21,23],order:[29,33,40,42],other:[15,23],out:12,output:34,pair:21,path:28,perturb:[1,29,30,31,32,33,40,42],perturb_min:1,perturb_thresh:1,plesset:30,pop:[27,37],potenti:23,prerequisit:[3,5,8,9,10,35,40,41],print:[13,21],print_info:4,print_thresh:[4,8,10,27],qmmm:28,qmmm_program:28,ras:[1,4],rasci:9,redund:28,ref:5,ref_out:[],refer:[1,2,4,8,9,10,12,13,15,18,20,23,25,27,28,30,31,37,38,40,41,42,43],refgeom:28,region_s:[3,18],relat:14,relativist:[10,27,33,42,43],relax:[13,21],relcaspt2:[33,42],relcasscf:27,relfci:10,relmrci:43,requir:[2,4,13,15,23,28],restart:[8,10,38],restart_ca:[25,27],restrict:[1,9],rhf:38,robust:37,rohf:38,rotation_thresh:2,run:34,sampl:[1,4,8,9,10,12,13,15,18,20,21,22,25,28,40,42],save:22,save_ref:[],scheme:3,schwarz_thresh:23,second:[29,33,40,42],self:[25,26,27,39],semi:2,set:23,shift:[40,42],skip_self_interact:23,smith3:44,smith:[40,41,42,43],softwar:12,soscf:38,sourc:[11,35],space:[0,1,4,9,25,27],specif:24,spin_adapt:[10,27],sssr:[40,42],start_po:21,state:[10,27,31],step:36,store:4,structur:[16,17],supplementari:46,target2:[13,28],target:[13,28],tesla:23,test:34,theori:[29,30,31,32,33,40,42],thielc3:28,thielc4:28,thresh:[1,4,8,10,25,37,38,40,41,42,43],thresh_fci:[8,10,27],thresh_micro:25,thresh_overlap:[37,38,40,41,42,43],thresh_scf:37,titl:[13,28],translat:3,type:18,uhf:38,univers:28,user:[23,47],valenc:31,variabl:34,vibrat:20,virtual:18,work:12,xms:[40,42]}}) \ No newline at end of file diff --git a/docs/smith/caspt2.html b/docs/smith/caspt2.html index 02662ea2d..4fd46b64f 100644 --- a/docs/smith/caspt2.html +++ b/docs/smith/caspt2.html @@ -184,21 +184,12 @@

SMITH keywords -

cimaxtile

-
-
Description: Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.
-
Datatype: int
-
Default: 100 (When number of determinants is over 10000), 10 (otherwise)
-
Recommendation: Use default. Increase further when the number of determinants is larger.
-
-

-

cimaxchunk

Description: Number of elements per pass in the multipassing algorithm.
Datatype: int
Default: 317520001
-
Recommendation: This number is adjusted for 64GB of memory. Decrease if necessary.
+
Recommendation: This number is adjusted for 64GB of memory per node. Decrease if necessary.
diff --git a/docs/smith/relcaspt2.html b/docs/smith/relcaspt2.html index eb4f5a280..ab915bc97 100644 --- a/docs/smith/relcaspt2.html +++ b/docs/smith/relcaspt2.html @@ -173,15 +173,6 @@

SMITH keywords -

cimaxtile

-
-
Description: Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.
-
Datatype: int
-
Default: 100 (When number of determinants is over 10000), 10 (otherwise)
-
Recommendation: Use default. Increase further when the number of determinants is larger.
-
-

-

davidson_subspace

Description: Number of vectors retained in the limited-memory Davidson algorithm.