Refactor:Use PARAM instead of deepks* (#5104)

* change bcast

* change parameter global out dir in the cpp file

* change parameter deepks_unittest in the input_paramter file

* change parameter deepks_bandgap in the cpp file

* change parameter deepks_v_delta in the cpp file

* change parameter deepks_deepks_equiv in the cpp file

* change parameter deepks_setorb in the test&cpp file

* change parameter deepks_scf in the test&cpp file

* change parameter deepks_out_labels in the test&cpp file

* change parameter deepks_variable in the global variable file

source/driver.cpp

@@ -107,7 +107,7 @@ void Driver::print_start_info()
 
     GlobalV::ofs_running << "\n READING GENERAL INFORMATION" << std::endl;
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_out_dir", PARAM.globalv.global_out_dir);
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_in_card", PARAM.globalv.global_in_card);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_in_card",  PARAM.globalv.global_in_card);
 }
 
 void Driver::reading()
@@ -119,15 +119,15 @@ void Driver::reading()
 
     // (1) read the input file
     ModuleIO::ReadInput read_input(PARAM.globalv.myrank);
-    read_input.read_parameters(PARAM, PARAM.globalv.global_in_card);
+    read_input.read_parameters(PARAM,  PARAM.globalv.global_in_card);
 
     // (2) create the output directory, running_*.log and print info
     read_input.create_directory(PARAM);
     this->print_start_info();
 
     // (3) write the input file
     std::stringstream ss1;
-    ss1 << PARAM.globalv.global_out_dir << PARAM.globalv.global_in_card;
+    ss1 << PARAM.globalv.global_out_dir <<  PARAM.globalv.global_in_card;
     read_input.write_parameters(PARAM, ss1.str());
 
     // (*temp*) copy the variables from INPUT to each class

source/driver_run.cpp

@@ -40,7 +40,7 @@ void Driver::driver_run() {
 
     // the life of ucell should begin here, mohan 2024-05-12
     // delete ucell as a GlobalC in near future
-    GlobalC::ucell.setup_cell(GlobalV::stru_file, GlobalV::ofs_running);
+    GlobalC::ucell.setup_cell(PARAM.inp.stru_file, GlobalV::ofs_running);
     Check_Atomic_Stru::check_atomic_stru(GlobalC::ucell,
                                          PARAM.inp.min_dist_coef);
 

source/module_base/global_variable.cpp

@@ -40,12 +40,7 @@ double DQ = 0.010; // space between Q points of the reciprocal radial tab
 int NQX = 10000;   // number of points describing reciprocal radial tab
 int NQXQ = 10000;  // number of points describing reciprocal radial tab for Q
 
-bool GAMMA_ONLY_PW = false;    // mohan add 2012-06-05
 
-int ZEEMAN_IN_H = 1;
-
-// int ocp_n=0;
-bool out_mul = false; // qifeng add 2019/9/10
 //----------------------------------------------------------
 // EXPLAIN : Parallel information
 //----------------------------------------------------------
@@ -70,18 +65,13 @@ int GSIZE = DSIZE;
 //----------------------------------------------------------
 // EXPLAIN : The input file name and directory
 //----------------------------------------------------------
-std::string global_in_card = "INPUT";
 std::string stru_file = "STRU";
 
-
 std::ofstream ofs_running;
 std::ofstream ofs_warning;
 std::ofstream ofs_info;   // output math lib info
 std::ofstream ofs_device; // output device info
 
-//----------------------------------------------------------
-// src_tools
-//----------------------------------------------------------
 
 // added by zhengdy-soc
 bool NONCOLIN = false;
@@ -90,15 +80,6 @@ bool DOMAG = false;
 bool DOMAG_Z = false;
 int NPOL = 1;
 
-bool deepks_out_labels = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
-bool deepks_scf = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
-bool deepks_bandgap = false; // for bandgap label. QO added 2021-12-15
-int  deepks_v_delta = 0; // for v_delta label. xinyuan added 2023-2-15
-
-bool deepks_equiv = false;
-
-bool deepks_setorb = false;
-
 std::vector<std::string> rpa_orbitals;
 
 //==========================================================

source/module_base/global_variable.h

@@ -32,8 +32,6 @@ extern std::string RELAX_METHOD;
 
 extern bool use_uspp;
 
-
-
 extern std::string KS_SOLVER;  // xiaohui add 2013-09-01
 extern double SEARCH_RADIUS;   // 11.1 // mohan add 2011-03-10
 
@@ -70,6 +68,7 @@ extern int NQXQ;  // liuyu add 2023-10-03
 // NAME : DCOLOR( color of each group)
 // NAME : GRANK( index of grid world)
 // NAME : GSIZE( number of processors in each grid world)
+// NAME : KPAR_LCAO ( global number of pools for LCAO diagonalization only)
 //========================================================================
 extern int NPROC;
 extern int KPAR;
@@ -85,12 +84,6 @@ extern int DSIZE;
 extern int DCOLOR;
 extern int GRANK;
 extern int GSIZE;
-
-//========================================================================
-// EXPLAIN : Parallel information
-// GLOBAL VARIABLES :
-// NAME : KPAR_LCAO ( global number of pools for LCAO diagonalization only)
-//========================================================================
 extern int KPAR_LCAO;
 
 //==========================================================
@@ -106,49 +99,14 @@ extern int KPAR_LCAO;
 // NAME : ofs_running( contain information during runnnig)
 // NAME : ofs_warning( contain warning information, including error)
 //==========================================================
-extern std::string global_in_card;
 extern std::string stru_file;
-extern std::string global_kpoint_card;
-
 // extern std::string global_pseudo_type; // mohan add 2013-05-20 (xiaohui add
 // 2013-06-23)
 extern std::ofstream ofs_running;
 extern std::ofstream ofs_warning;
 extern std::ofstream ofs_info;
 extern std::ofstream ofs_device;
 
-//==========================================================
-// EXPLAIN : test level for each class
-//==========================================================
-
-//==========================================================
-// src_onscaling
-//==========================================================
-//==========================================================
-// src_pseudo
-//==========================================================
-//==========================================================
-// src_tools
-//==========================================================
-
-
-extern bool deepks_out_labels; // (need libnpy) prints energy and force labels
-                               // and descriptors for training, wenfei 2022-1-12
-extern bool deepks_scf;        //(need libnpy and libtorch) if set 1, a trained model
-                               // would be needed to cal V_delta and F_delta
-extern bool deepks_bandgap;    // for bandgap label. QO added 2021-12-15
-
-extern int deepks_v_delta; // for v_delta label. xinyuan added 2023-2-15
-
-extern bool deepks_equiv; //whether to use equviariant version of DeePKS
-
-extern bool deepks_setorb;
-
-
-
-// implicit solvation
-
-// DFTU control
 // rpa related
 extern std::vector<std::string> rpa_orbitals;
 

source/module_basis/module_nao/two_center_bundle.cpp

@@ -34,7 +34,7 @@ void TwoCenterBundle::build_beta(int ntype, Numerical_Nonlocal* nl)
 
 void TwoCenterBundle::build_alpha(int ndesc, std::string* file_desc0)
 {
-    if (GlobalV::deepks_setorb)
+    if (PARAM.globalv.deepks_setorb)
     {
         std::vector<std::string> file_desc(ndesc);
         if (GlobalV::MY_RANK == 0)
@@ -245,7 +245,7 @@ void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB,
         (*orb_)(itype).to_numerical_orbital(ORB.Phi[itype], ORB.kmesh, ORB.dk);
     }
 
-    if (GlobalV::deepks_setorb)
+    if (PARAM.globalv.deepks_setorb)
     {
         ORB.lmax_d = alpha_->lmax();
         ORB.nchimax_d = alpha_->nzeta_max();

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -78,7 +78,7 @@ void atom_arrange::search(
 
 	assert( search_radius_bohr > 0.0 );
 
-//	OUT(ofs_in,"Atom coordinates reading from",GlobalV::stru_file);
+//	OUT(ofs_in,"Atom coordinates reading from",PARAM.inp.stru_file);
 //	OUT(ofs_in,"The coordinate type",ucell.Coordinate);
 //	OUT(ofs_in,"Use cartesian(unit:lat0) coordinate","TRUE");
 //	if(PARAM.inp.out_level != "m") OUT(ofs_in,"searching radius is (Bohr))", search_radius_bohr);

source/module_cell/module_paw/paw_cell_libpaw.cpp

@@ -1,5 +1,6 @@
 #include "module_base/tool_quit.h"
 #include "module_base/tool_title.h"
+#include "module_parameter/parameter.h"
 #include "paw_cell.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_common.h"
@@ -223,7 +224,7 @@ void Paw_Cell::set_libpaw_files()
     filename_list = new char[ntypat*264];
     if(GlobalV::MY_RANK == 0)
     {
-        std::ifstream ifa(GlobalV::stru_file.c_str(), std::ios::in);
+        std::ifstream ifa(PARAM.inp.stru_file.c_str(), std::ios::in);
         if (!ifa)
         {
             ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file");

source/module_cell/read_atoms.cpp

@@ -112,7 +112,7 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
             }
         }    
         // caoyu add 2021-03-16
-        if(GlobalV::deepks_setorb)
+        if(PARAM.globalv.deepks_setorb)
         {
             if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) {
                 ifa >> descriptor_file;

source/module_cell/test/unitcell_test.cpp

@@ -1099,7 +1099,7 @@ TEST_F(UcellTest, ReadAtomSpecies)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
     EXPECT_DOUBLE_EQ(ucell->latvec.e22, 4.27957);
@@ -1256,7 +1256,7 @@ TEST_F(UcellTest, ReadAtomPositionsS1)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1287,7 +1287,7 @@ TEST_F(UcellTest, ReadAtomPositionsS2)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 2;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1318,7 +1318,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 4;
     GlobalV::NONCOLIN = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
@@ -1350,7 +1350,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Colin)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 4;
     GlobalV::NONCOLIN = false;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
@@ -1382,7 +1382,7 @@ TEST_F(UcellTest, ReadAtomPositionsC)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1413,7 +1413,7 @@ TEST_F(UcellTest, ReadAtomPositionsCA)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1444,7 +1444,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXY)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1475,7 +1475,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXZ)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1506,7 +1506,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACYZ)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1537,7 +1537,7 @@ TEST_F(UcellTest, ReadAtomPositionsCACXYZ)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1568,7 +1568,7 @@ TEST_F(UcellTest, ReadAtomPositionsCAU)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 1;
     PARAM.input.fixed_atoms = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
@@ -1600,7 +1600,7 @@ TEST_F(UcellTest, ReadAtomPositionsAutosetMag)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 2;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
@@ -1654,7 +1654,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning1)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
     EXPECT_DOUBLE_EQ(ucell->latvec.e22, 4.27957);
@@ -1697,7 +1697,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning2)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
     EXPECT_DOUBLE_EQ(ucell->latvec.e22, 4.27957);
@@ -1733,7 +1733,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning3)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
     EXPECT_DOUBLE_EQ(ucell->latvec.e22, 4.27957);
@@ -1769,7 +1769,7 @@ TEST_F(UcellDeathTest, ReadAtomPositionsWarning4)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));
     EXPECT_DOUBLE_EQ(ucell->latvec.e11, 4.27957);
     EXPECT_DOUBLE_EQ(ucell->latvec.e22, 4.27957);
@@ -1801,7 +1801,7 @@ TEST_F(UcellTest, ReadAtomPositionsWarning5)
     ucell->set_atom_flag = true;
     PARAM.input.test_pseudo_cell = 2;
     PARAM.input.basis_type = "lcao";
-    GlobalV::deepks_setorb = true;
+    PARAM.sys.deepks_setorb = true;
     PARAM.input.calculation = "md";
     PARAM.input.esolver_type = "arbitrary";
     EXPECT_NO_THROW(ucell->read_atom_species(ifa, ofs_running));

source/module_elecstate/elecstate_energy.cpp

@@ -302,7 +302,7 @@ void ElecState::cal_energies(const int type)
 
 #ifdef __DEEPKS
     // energy from deepks
-    if (GlobalV::deepks_scf)
+    if (PARAM.inp.deepks_scf)
     {
         this->f_en.edeepks_scf = get_deepks_E_delta() - get_deepks_E_delta_band();
     }

source/module_elecstate/elecstate_print.cpp

@@ -371,7 +371,7 @@ void ElecState::print_etot(const bool converged,
         }
 
 #ifdef __DEEPKS
-        if (GlobalV::deepks_scf) // caoyu add 2021-08-10
+        if (PARAM.inp.deepks_scf) // caoyu add 2021-08-10
         {
             titles.push_back("E_DeePKS");
             energies_Ry.push_back(GlobalC::ld.E_delta);