Merge branch 'develop' into hotfix

Author: Qianruipku

source/Makefile.Objects

@@ -443,8 +443,10 @@ OBJS_RELAXATION=bfgs_basic.o\
     lattice_change_methods.o\
     relax_old.o\
     relax.o\
-    line_search.o\
     bfgs.o\
+    lbfgs.o\
+    matrix_methods.o\
+    line_search.o\
 
 
 OBJS_SURCHEM=surchem.o\

source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp

@@ -69,7 +69,7 @@
 #include "module_hamilt_general/module_vdw/vdwd3_parameters.h"
 
 // DFT-D3(BJ)
-const std::map<std::string, std::vector<double>> bj = {
+const std::pair<const char*, std::vector<double>> bj_data[] = {
     {"__default__", {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}},
     {"bp", {1.0, 0.3946, 0.3946, 3.2822, 4.8516, 4.8516, 1.0, 14.0, 0.0}},
     {"blyp", {1.0, 0.4298, 0.4298, 2.6996, 4.2359, 4.2359, 1.0, 14.0, 0.0}},
@@ -230,8 +230,10 @@ const std::map<std::string, std::vector<double>> bj = {
     {"dodhsep86", {0.69, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
     {"dodpbehb95", {0.67, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
 };
+const std::map<std::string, std::vector<double>> bj = {std::begin(bj_data), std::end(bj_data)};
+
 // DFT-D3(0)
-const std::map<std::string, std::vector<double>> zero = {
+const std::pair<const char*, std::vector<double>> zero_data[] = {
     {"__default__", {1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
     {"slaterdirac", {1.0, 0.999, 0.999, -1.957, 0.697, 0.697, 1.0, 14.0, 0.0}},
     {"bp", {1.0, 1.139, 1.139, 1.683, 1.0, 1.0, 1.0, 14.0, 0.0}},
@@ -318,8 +320,10 @@ const std::map<std::string, std::vector<double>> zero = {
     {"mn15l", {1.0, 3.3388, 3.3388, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
     {"pwp", {1.0, 2.104, 2.104, 0.8747, 1.0, 1.0, 1.0, 14.0, 0.0}},
 };
+const std::map<std::string, std::vector<double>> zero = {std::begin(zero_data), std::end(zero_data)};
+
 // DFT-D3M(BJ): not implemented for beta
-const std::map<std::string, std::vector<double>> bjm = {
+const std::pair<const char*, std::vector<double>> bjm_data[] = {
     {"__default__", {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}},
     {"bp", {1.0, 0.82185, 0.82185, 3.140281, 2.728151, 2.728151, 1.0, 14.0, 0.0}},
     {"blyp", {1.0, 0.448486, 0.448486, 1.875007, 3.610679, 3.610679, 1.0, 14.0, 0.0}},
@@ -330,8 +334,10 @@ const std::map<std::string, std::vector<double>> bjm = {
     {"b2plyp", {0.64, 0.486434, 0.486434, 0.67282, 3.656466, 3.656466, 1.0, 14.0, 0.0}},
     {"lcwpbe", {1.0, 0.563761, 0.563761, 0.906564, 3.59368, 3.59368, 1.0, 14.0, 0.0}},
 };
+const std::map<std::string, std::vector<double>> bjm = {std::begin(bjm_data), std::end(bjm_data)};
+
 // DFT-D3M(0): not implemented for beta
-const std::map<std::string, std::vector<double>> zerom = {
+const std::pair<const char*, std::vector<double>> zerom_data[] = {
     {"__default__", {1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
     {"bp", {1.0, 1.23346, 1.23346, 1.945174, 1.0, 1.0, 1.0, 14.0, 0.0}},
     {"blyp", {1.0, 1.279637, 1.279637, 1.841686, 1.0, 1.0, 1.0, 14.0, 0.01437}},
@@ -342,8 +348,10 @@ const std::map<std::string, std::vector<double>> zerom = {
     {"b2plyp", {0.64, 1.313134, 1.313134, 0.717543, 1.0, 1.0, 1.0, 14.0, 0.016035}},
     {"lcwpbe", {1.0, 1.366361, 1.366361, 1.280619, 1.0, 1.0, 1.0, 14.0, 0.00316}},
 };
+const std::map<std::string, std::vector<double>> zerom = {std::begin(zerom_data), std::end(zerom_data)};
+
 // DFT-D3(OptimizedPower)
-const std::map<std::string, std::vector<double>> op = {
+const std::pair<const char*, std::vector<double>> op_data[] = {
     // {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'}
     {"__default__", {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}},
     {"blyp", {1.0, 0.425, 0.425, 1.31867, 3.5, 3.5, 1.0, 14.0, 2.0}},
@@ -361,6 +369,7 @@ const std::map<std::string, std::vector<double>> op = {
     {"ms2", {1.0, 0.7, 0.7, 0.90743, 4.0, 4.0, 1.0, 14.0, 2.0}},
     {"ms2h", {1.0, 0.65, 0.65, 1.69464, 4.75, 4.75, 1.0, 14.0, 0.0}},
 };
+const std::map<std::string, std::vector<double>> op = {std::begin(op_data), std::end(op_data)};
 
 std::vector<double> _search_impl(const std::string& xc,
                                  const std::map<std::string, std::vector<double>>& dict)

source/module_io/read_input_item_relax.cpp

@@ -12,7 +12,7 @@ void ReadInput::item_relax()
         item.annotation = "cg; bfgs; sd; cg; cg_bfgs;";
         read_sync_string(input.relax_method);
         item.check_value = [](const Input_Item& item, const Parameter& para) {
-            const std::vector<std::string> relax_methods = {"cg", "bfgs", "sd", "cg_bfgs","bfgs_trad"};
+            const std::vector<std::string> relax_methods = {"cg", "bfgs", "sd", "cg_bfgs","bfgs_trad","lbfgs"};
             if (std::find(relax_methods.begin(),relax_methods.end(), para.input.relax_method)==relax_methods.end())
             {
                 const std::string warningstr = nofound_str(relax_methods, "relax_method");

source/module_relax/CMakeLists.txt

@@ -8,6 +8,7 @@ add_library(
     relax_new/line_search.cpp
 
     relax_old/bfgs.cpp
+    relax_old/lbfgs.cpp
     relax_old/relax_old.cpp
     relax_old/bfgs_basic.cpp
     relax_old/ions_move_basic.cpp
@@ -18,6 +19,7 @@ add_library(
     relax_old/lattice_change_basic.cpp
     relax_old/lattice_change_cg.cpp
     relax_old/lattice_change_methods.cpp
+    relax_old/matrix_methods.cpp
 )
 
 if(ENABLE_COVERAGE)

source/module_relax/relax_driver.cpp

@@ -12,10 +12,9 @@
 #include "module_cell/print_cell.h"
 
 void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& ucell)
-{
+{ 
     ModuleBase::TITLE("Ions", "opt_ions");
     ModuleBase::timer::tick("Ions", "opt_ions");
-
     if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax" )
     {
         if (!PARAM.inp.relax_new)
@@ -27,7 +26,6 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
             rl.init_relax(ucell.nat);
         }
     }
-    
     this->istep = 1;
     int force_step = 1; // pengfei Li 2018-05-14
     int stress_step = 1;
@@ -90,7 +88,8 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
                                          force,
                                          stress,
                                          force_step,
-                                         stress_step); // pengfei Li 2018-05-14
+                                         stress_step,
+                                         p_esolver); // pengfei Li 2018-05-14
             }
             // print structure
             // changelog 20240509