Merge branch 'develop' into psiinit-omp-1

source/module_base/global_file.cpp

@@ -279,7 +279,7 @@ void ModuleBase::Global_File::delete_tmp_files()
 {
     if (GlobalV::MY_RANK == 0)
     {
-        for (int is = 0; is < GlobalV::NSPIN; ++is)
+        for (int is = 0; is < PARAM.inp.nspin; ++is)
         {
             std::string tmp_chg_1 = PARAM.globalv.global_out_dir + "NOW_SPIN" + std::to_string(is + 1) + "_CHG.cube";
             std::string tmp_chg_2 = PARAM.globalv.global_out_dir + "OLD1_SPIN" + std::to_string(is + 1) + "_CHG.cube";

source/module_base/global_variable.cpp

@@ -22,25 +22,15 @@ int NBANDS = 0;
 int NLOCAL = 0;        // total number of local basis.
 
 int NSPIN = 1;       // LDA
-bool TWO_EFERMI = false; // two fermi energy, exist only magnetization is fixed.
 double nupdown = 0.0;
-bool CAL_STRESS = false;
-std::string RELAX_METHOD = "bfgs";
 
 bool use_uspp = false;
 std::string KS_SOLVER = "cg";  // xiaohui add 2013-09-01
 double SEARCH_RADIUS = -1.0;
 
-int PW_DIAG_NDIM = 4;
-double PW_DIAG_THR = 1.0e-2;
 int NB2D = 1;
 
 
-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
-
-
 //----------------------------------------------------------
 // EXPLAIN : Parallel information
 //----------------------------------------------------------

source/module_base/global_variable.h

@@ -22,30 +22,17 @@ extern int NLOCAL;        // 1.1 // mohan add 2009-05-29
 
 
 extern int NSPIN;       // 7
-extern bool TWO_EFERMI; // 7.5 two fermi energy, exist if nupdown isn't zero.
 extern double nupdown;
-
-extern bool CAL_STRESS;  // 8.25 calcualte the stress
-
-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
 
 
-extern int PW_DIAG_NDIM;   // 14
-extern double PW_DIAG_THR; // 15 pw_diag_thr
 extern int NB2D;           // 16.5 dividsion of 2D_matrix.
 
                          // pw, 2: real drho for lcao
 
-extern double DQ; // 19 mohan add 2009-09-10
-extern int NQX;   // 20 mohan add 2009-09-10
-extern int NQXQ;  // liuyu add 2023-10-03
-
 
 //========================================================================
 // EXPLAIN : Parallel information

source/module_cell/atom_pseudo.cpp

@@ -1,4 +1,5 @@
 #include "atom_pseudo.h"
+#include "module_parameter/parameter.h"
 
 #include "module_parameter/parameter.h"
 Atom_pseudo::Atom_pseudo()
@@ -106,7 +107,7 @@ void Atom_pseudo::set_d_so(ModuleBase::ComplexMatrix& d_so_in,
                 {
                     for (int is2 = 0; is2 < 2; is2++)
                     {
-                        if (is >= GlobalV::NSPIN) {
+                        if (is >= PARAM.inp.nspin) {
                             break;
 }
                         for (int L1 = 0; L1 < nproj_soc; L1++)

source/module_cell/module_paw/paw_atom.cpp

@@ -1,5 +1,6 @@
 #include "paw_atom.h"
 #include "module_base/global_variable.h"
+#include "module_parameter/parameter.h"
 
 void Paw_Atom::init_paw_atom(const int nproj_in)
 {
@@ -8,17 +9,17 @@ void Paw_Atom::init_paw_atom(const int nproj_in)
 
     ca.resize(nproj);
 
-    rhoij.resize(GlobalV::NSPIN);
-    for(int is = 0; is < GlobalV::NSPIN; is ++)
+    rhoij.resize(PARAM.inp.nspin);
+    for(int is = 0; is < PARAM.inp.nspin; is ++)
     {
         rhoij[is].resize(nproj*(nproj + 1) / 2);
     }
 
-    rhoijp.resize(GlobalV::NSPIN * nproj*(nproj + 1) / 2);
+    rhoijp.resize(PARAM.inp.nspin * nproj*(nproj + 1) / 2);
     rhoijselect.resize(nproj*(nproj + 1) / 2);
 
-    dij.resize(GlobalV::NSPIN);
-    for(int is = 0; is < GlobalV::NSPIN; is ++)
+    dij.resize(PARAM.inp.nspin);
+    for(int is = 0; is < PARAM.inp.nspin; is ++)
     {
         dij[is].resize(nproj*nproj);
     }
@@ -45,14 +46,14 @@ void Paw_Atom::reset_rhoij()
 
     for(int i = 0; i < nproj*(nproj+1)/2; i ++)
     {
-        for(int is = 0; is < GlobalV::NSPIN; is ++)
+        for(int is = 0; is < PARAM.inp.nspin; is ++)
         {
             rhoij[is][i] = 0.0;
         }
         rhoijselect[i] = -1;
     }    
 
-    for(int i = 0; i < GlobalV::NSPIN * nproj*(nproj + 1) / 2; i ++)
+    for(int i = 0; i < PARAM.inp.nspin * nproj*(nproj + 1) / 2; i ++)
     {
         rhoijp[i] = 0.0;
     }
@@ -75,7 +76,7 @@ void Paw_Atom::set_rhoij(std::vector<double> & rhoij_in)
 {
     for(int i = 0; i < nproj*(nproj+1)/2; i ++)
     {
-        for(int is = 0; is < GlobalV::NSPIN; is ++)
+        for(int is = 0; is < PARAM.inp.nspin; is ++)
         {
             rhoij[is][i] = rhoij_in[i];
         }
@@ -88,7 +89,7 @@ void Paw_Atom::convert_rhoij()
     for(int i = 0; i < rhoij[0].size(); i ++)
     {
         bool nonzero = false;
-        for(int is = 0; is < GlobalV::NSPIN; is ++)
+        for(int is = 0; is < PARAM.inp.nspin; is ++)
         {
             if(std::abs(rhoij[is][i]) > 1e-10)
             {
@@ -100,7 +101,7 @@ void Paw_Atom::convert_rhoij()
         if(nonzero)
         {
             rhoijselect[nrhoijsel] = i+1; //index in fortran
-            for(int is = 0; is < GlobalV::NSPIN; is ++)
+            for(int is = 0; is < PARAM.inp.nspin; is ++)
             {
                 rhoijp[nrhoijsel + is * rhoij[0].size()] = rhoij[is][i];
             }
@@ -111,7 +112,7 @@ void Paw_Atom::convert_rhoij()
 
 void Paw_Atom::reset_dij()
 {
-    for(int is = 0; is < GlobalV::NSPIN; is ++)
+    for(int is = 0; is < PARAM.inp.nspin; is ++)
     {
         for(int i = 0; i < nproj*nproj; i ++)
         {
@@ -122,7 +123,7 @@ void Paw_Atom::reset_dij()
 
 void Paw_Atom::set_dij(double** dij_in)
 {
-    for(int is = 0; is < GlobalV::NSPIN; is ++)
+    for(int is = 0; is < PARAM.inp.nspin; is ++)
     {
         for(int i = 0; i < nproj*nproj; i ++)
         {

source/module_cell/module_paw/paw_cell.cpp

@@ -125,7 +125,7 @@ void Paw_Cell::init_rhoij()
         for(int iproj = 0; iproj < nproj; iproj ++)
         {
             int i0 = iproj * (iproj + 1) / 2;
-            rhoij_in[i0 + iproj] = mstate_occ[iproj] / GlobalV::NSPIN;
+            rhoij_in[i0 + iproj] = mstate_occ[iproj] / PARAM.inp.nspin;
         }
 
         paw_atom_list[iat].set_rhoij(rhoij_in);
@@ -215,7 +215,7 @@ void Paw_Cell::set_paw_k(
 
     std::complex<double> i_cplx(0.0,1.0);
     // ig : i(G)
-    if(PARAM.inp.cal_force || GlobalV::CAL_STRESS)
+    if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
     {
         ig.resize(npw);
         for(int ipw = 0; ipw < npw; ipw ++)

source/module_cell/module_paw/test/test_paw2.cpp

@@ -1,6 +1,9 @@
 #include "gtest/gtest.h"
 #include <fstream>
 #include <iostream>
+#define private public
+#include "module_parameter/parameter.h"
+#undef private
 #include "module_base/global_variable.h"
 
 #include "../paw_atom.h"
@@ -24,7 +27,7 @@ class Test_Paw_Atom : public testing::Test
 
 TEST_F(Test_Paw_Atom, test_paw)
 {
-    GlobalV::NSPIN = 1;
+    PARAM.input.nspin = 1;
     paw_atom.init_paw_atom(nproj);
     paw_atom.reset_rhoij();
 

source/module_cell/module_symmetry/symmetry.cpp

@@ -119,11 +119,11 @@ void Symmetry::analy_sys(const Lattice& lat, const Statistics& st, Atom* atoms,
         // which should be loop over all atoms, f.e only loop over spin-up atoms
         // --------------------------------
         // AFM analysis Start
-        if (GlobalV::NSPIN > 1) {
+        if (PARAM.inp.nspin > 1) {
             pricell_loop = this->magmom_same_check(atoms);
         }
 
-        if (!pricell_loop && GlobalV::NSPIN == 2)
+        if (!pricell_loop && PARAM.inp.nspin == 2)
         {//analyze symmetry for spin-up atoms only
             std::vector<double> pos_spinup;
             for (int it = 0;it < ntype;++it)

source/module_cell/read_atoms.cpp

@@ -626,7 +626,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
                     std::string mags;
                     //cout<<"mag"<<atoms[it].mag[ia]<<"angle1"<<atoms[it].angle1[ia]<<"angle2"<<atoms[it].angle2[ia]<<'\n';
 
-                    if(GlobalV::NSPIN==4)
+                    if(PARAM.inp.nspin==4)
                     {
                         if(PARAM.inp.noncolin)
                         {
@@ -684,7 +684,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
                         }
                         ModuleBase::GlobalFunc::ZEROS(magnet.ux_ ,3);
                     }
-                    else if(GlobalV::NSPIN==2)
+                    else if(PARAM.inp.nspin==2)
                     {
                         atoms[it].m_loc_[ia].x = atoms[it].mag[ia];
                         //print only ia==0 && mag>0 to avoid too much output
@@ -813,7 +813,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
         }
         if (autoset_mag)
         {
-            if(GlobalV::NSPIN==4)
+            if(PARAM.inp.nspin==4)
             {
                 for (int it = 0;it < ntype; it++)
                 {
@@ -827,7 +827,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
                     }
                 }
             }
-            else if(GlobalV::NSPIN==2)
+            else if(PARAM.inp.nspin==2)
             {
                 for (int it = 0;it < ntype; it++)
                 {

source/module_cell/test/atom_pseudo_test.cpp

@@ -54,7 +54,7 @@ TEST_F(AtomPseudoTest, SetDSo)
 	int nproj = 6;
 	int nproj_soc = 4;
 	bool has_so = true;
-	GlobalV::NSPIN = 4;
+	PARAM.input.nspin = 4;
 	atom_pseudo->set_d_so(d_so_in,nproj,nproj_soc,has_so);
 	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).real(),1e-8,1e-7);
 	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).imag(),1e-8,1e-7);

source/module_cell/test/klist_test.cpp

@@ -596,7 +596,7 @@ TEST_F(KlistTest, SetAfterVC)
     kv->kvec_c[0].x = 0;
     kv->kvec_c[0].y = 0;
     kv->kvec_c[0].z = 0;
-    kv->set_after_vc(GlobalV::NSPIN, GlobalC::ucell.G, GlobalC::ucell.latvec);
+    kv->set_after_vc(PARAM.input.nspin, GlobalC::ucell.G, GlobalC::ucell.latvec);
     EXPECT_TRUE(kv->kd_done);
     EXPECT_TRUE(kv->kc_done);
     EXPECT_DOUBLE_EQ(kv->kvec_d[0].x, 0);
@@ -616,7 +616,7 @@ TEST_F(KlistTest, PrintKlists)
     kv->kvec_c[0].x = 0;
     kv->kvec_c[0].y = 0;
     kv->kvec_c[0].z = 0;
-    kv->set_after_vc(GlobalV::NSPIN, GlobalC::ucell.G, GlobalC::ucell.latvec);
+    kv->set_after_vc(PARAM.input.nspin, GlobalC::ucell.G, GlobalC::ucell.latvec);
     EXPECT_TRUE(kv->kd_done);
     kv->print_klists(GlobalV::ofs_running);
     GlobalV::ofs_running.close();

source/module_cell/test/klist_test_para.cpp

@@ -224,7 +224,7 @@ TEST_F(KlistParaTest, Set)
     std::string k_file = "./support/KPT1";
     // set klist
     kv->nspin = 1;
-    GlobalV::NSPIN = 1;
+    PARAM.input.nspin = 1;
     if (GlobalV::NPROC == 4)
     {
         GlobalV::KPAR = 2;
@@ -281,7 +281,7 @@ TEST_F(KlistParaTest, SetAfterVC)
     std::string k_file = "./support/KPT1";
     // set klist
     kv->nspin = 1;
-    GlobalV::NSPIN = 1;
+    PARAM.input.nspin = 1;
     if (GlobalV::NPROC == 4)
     {
         GlobalV::KPAR = 1;