[doc] documentation and cleanup

Author: nkavokine

README.md

@@ -1,12 +1,12 @@
-[![build](https://github.com/TRIQS/cthyb/workflows/build/badge.svg)](https://github.com/TRIQS/cthyb/actions?query=workflow%3Abuild)
+[![build](https://github.com/TRIQS/ctseg_J/workflows/build/badge.svg)](https://github.com/TRIQS/ctseg_J/actions?query=workflow%3Abuild)
 
-## TRIQS segment picture impurity solver with spin-spin interactions (CTSEG-J)
+## TRIQS segment picture solver with spin-spin interactions (CTSEG-J)
 
-Copyright (C) 2024, N. Kavokine, H. Lu and O. Parcollet \
+Copyright (C) 2024, N. Kavokine, H. Lu, N. Wentzell and O. Parcollet.
 
 ### Documentation
 
-For documentation and installation instructions see [triqs.github.io/ctseg-j](https://triqs.github.io/ctseg-j).
+For documentation and installation instructions see [triqs.github.io/ctseg-J](https://triqs.github.io/ctseg-J).
 
 ### License
 

c++/triqs_ctseg/README.txt

@@ -41,13 +41,6 @@ struct segment_t {
   static segment_t full_line() { return {tau_t::beta(), tau_t::zero()}; }
 };
 
-// operator descriptor: time, color, is_cdag[creation/annihilation]
-struct colored_ops_t {
-  tau_t tau;
-  int color;
-  bool is_cdag;
-};
-
 // simple alias
 using vec_seg_iter_t = std::vector<segment_t>::const_iterator;
 
@@ -59,6 +52,14 @@ struct jperp_line_t {
   tau_t tau_Sminus, tau_Splus; // times of the S-, S+
 };
 
+// ----------------- Operator -------------------
+// (used by measure state_hist)
+struct colored_ops_t {
+  tau_t tau;
+  int color;
+  bool is_cdag;
+};
+
 // --------------- Configuration ----------------------
 // The configuration is a list of of segments for each color, 
 // and a list of J_perp lines.

c++/triqs_ctseg/configuration.hpp

@@ -7,15 +7,13 @@
 using namespace triqs::gfs;
 using namespace triqs::mesh;
 
-// -----------     dets    ----------------------------------------
-
-/// A lambda to adapt the Delta function for the call of the det.
+/// A lambda to adapt Delta(tau) for the call by det_manip.
 struct delta_block_adaptor {
-  gf<imtime, matrix_real_valued> delta; // make a copy. Needed in the real case anyway.
+  gf<imtime, matrix_real_valued> delta; 
 
   double operator()(std::pair<tau_t, int> const &x, std::pair<tau_t, int> const &y) const {
     double res = delta(double(x.first - y.first))(x.second, y.second);
-    return (x.first >= y.first ? res : -res); // x,y first are time_pt, wrapping is automatic in
+    return (x.first >= y.first ? res : -res); // x,y first are tau_t, wrapping is automatic in
                                               // the - operation, but need to compute the sign
   }
 };

c++/triqs_ctseg/dets.hpp

@@ -1,8 +1,6 @@
 #include "./nn_static.hpp"
 #include "../logs.hpp"
 
-// TODO : add non regression test.
-
 namespace measures {
 
   nn_static::nn_static(params_t const &p, work_data_t const &wdata, configuration_t const &config, results_t &results)
@@ -21,10 +19,6 @@ namespace measures {
 
     Z += s;
 
-    // FIXME : this is a simple O(n_color^2) algo
-    // If profiling says it is too slow,
-    // then improve by progressing on the 2 seglists in //
-    // but it is a bit more complex to write
     for (int a = 0; a < n_color; ++a)
       for (int b = 0; b < n_color; ++b) {
         for (auto const &sa : config.seglists[a]) {

c++/triqs_ctseg/measures/nn_static.cpp

@@ -2,7 +2,6 @@
 #include "../configuration.hpp"
 #include "../work_data.hpp"
 #include "../results.hpp"
-//#include "../precompute_fprefactor.hpp"
 
 namespace measures {
 

c++/triqs_ctseg/measures/nn_static.hpp

@@ -3,12 +3,12 @@
 
 namespace measures {
 
-  perturbation_order_histo::perturbation_order_histo(params_t const &, work_data_t const &wdata,
+  perturbation_order_histo::perturbation_order_histo(params_t const &p, work_data_t const &wdata,
                                                      configuration_t const &config, results_t &results)
      : wdata{wdata}, config{config}, results{results} {
 
-    histo_delta = triqs::stat::histogram{0, 1000}; // FIXME : put as params ?
-    histo_Jperp = triqs::stat::histogram{0, 1000}; // FIXME : put as params ?
+    histo_delta = triqs::stat::histogram{0, p.histogram_max_order}; 
+    histo_Jperp = triqs::stat::histogram{0, p.histogram_max_order}; 
   }
 
   // -------------------------------------

c++/triqs_ctseg/measures/perturbation_order_histo.cpp

@@ -14,7 +14,7 @@ namespace measures {
 
   void state_hist::accumulate(double s) {
 
-    LOG("\n =================== MEASURE <state histogram>  ================ \n");
+    LOG("\n =================== MEASURE STATE HISTOGRAM  ================ \n");
 
     /// Measure the state histogram
     /**

c++/triqs_ctseg/measures/state_hist.cpp

@@ -29,6 +29,7 @@ void h5_write(h5::group h5group, std::string subgroup_name, solve_params_t const
   h5::group grp = subgroup_name.empty() ? h5group : h5group.create_group(subgroup_name);
 
   h5_write(grp, "h_int", c.h_int);
+  h5_write(grp, "hartree_shift", c.hartree_shift);
   h5_write(grp, "n_cycles", c.n_cycles);
   h5_write(grp, "length_cycle", c.length_cycle);
   h5_write(grp, "n_warmup_cycles", c.n_warmup_cycles);
@@ -55,12 +56,12 @@ void h5_write(h5::group h5group, std::string subgroup_name, solve_params_t const
   h5_write(grp, "measure_nnt", c.measure_nnt);
   h5_write(grp, "measure_sperpt", c.measure_sperpt);
   h5_write(grp, "measure_statehist", c.measure_statehist);
-  h5_write(grp, "hartree_shift", c.hartree_shift);
   h5_write(grp, "det_init_size", c.det_init_size);
   h5_write(grp, "det_n_operations_before_check", c.det_n_operations_before_check);
   h5_write(grp, "det_precision_warning", c.det_precision_warning);
   h5_write(grp, "det_precision_error", c.det_precision_error);
   h5_write(grp, "det_singular_threshold", c.det_singular_threshold);
+  h5_write(grp, "histogram_max_order", c.histogram_max_order);
 
 }
 
@@ -71,6 +72,7 @@ void h5_read(h5::group h5group, std::string subgroup_name, solve_params_t &c) {
   h5::group grp = subgroup_name.empty() ? h5group : h5group.open_group(subgroup_name);
 
   h5_read(grp, "h_int", c.h_int);
+  h5_read(grp, "hartree_shift", c.hartree_shift);
   h5_read(grp, "n_cycles", c.n_cycles);
   h5_read(grp, "length_cycle", c.length_cycle);
   h5_read(grp, "n_warmup_cycles", c.n_warmup_cycles);
@@ -97,12 +99,12 @@ void h5_read(h5::group h5group, std::string subgroup_name, solve_params_t &c) {
   h5_read(grp, "measure_nnt", c.measure_nnt);
   h5_read(grp, "measure_sperpt", c.measure_sperpt);
   h5_read(grp, "measure_statehist", c.measure_statehist);
-  h5_read(grp, "hartree_shift", c.hartree_shift);
   h5_read(grp, "det_init_size", c.det_init_size);
   h5_read(grp, "det_n_operations_before_check", c.det_n_operations_before_check);
   h5_read(grp, "det_precision_warning", c.det_precision_warning);
   h5_read(grp, "det_precision_error", c.det_precision_error);
   h5_read(grp, "det_singular_threshold", c.det_singular_threshold);
+  h5_read(grp, "histogram_max_order", c.histogram_max_order);
 
 }