Refactor:Use PARAM instead of GlobalV::domag* (#5115)

* add domag in systyem_parameter * change paramter noncolin in cpp file * change paramter noncolin in test file * change paramter lspinorb in cpp file * change paramter lspinorb in test file * change paramter npol in test file * change paramter npol in test file * change paramter domag_z in cpp file * change paramter domag_z in test file * change paramter domag in cpp file * change paramter domag in test file * fix bug * add unit test * delete parameter in variable * delete parameter out_pot in variable * delete nspin condition --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Sep 18, 2024 · 7a2e4a8 · 7a2e4a8
1 parent fec3065
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diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -73,22 +73,11 @@ std::ofstream ofs_info;   // output math lib info
 std::ofstream ofs_device; // output device info
 
 
-// added by zhengdy-soc
-bool NONCOLIN = false;
-bool LSPINORB = false;
-bool DOMAG = false;
-bool DOMAG_Z = false;
-int NPOL = 1;
-
-std::vector<std::string> rpa_orbitals;
-
 //==========================================================
 // device flags added by denghui
 //==========================================================
 std::string device_flag = "unknown";
 
-int out_pot = 0;
-
 double nelec = 0;
 
 

diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -35,12 +35,6 @@ 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
 
-// added by zhengdy-soc
-extern bool NONCOLIN;     // 0 : collinear ; 1 : non-collinear
-extern bool LSPINORB;     // 0 : no soc ; 1 : has soc
-extern bool DOMAG;        // 1 : calculate the magnetism with x, y, z component
-extern bool DOMAG_Z;      // 1 : constrain the magnetism to z axis
-extern int NPOL;          // 1 : no soc; 2 : has soc
 
 extern int PW_DIAG_NDIM;   // 14
 extern double PW_DIAG_THR; // 15 pw_diag_thr
@@ -107,8 +101,6 @@ extern std::ofstream ofs_warning;
 extern std::ofstream ofs_info;
 extern std::ofstream ofs_device;
 
-// rpa related
-extern std::vector<std::string> rpa_orbitals;
 
 // mixing parameters
 
@@ -120,8 +112,6 @@ extern std::string device_flag;
 // precision flags added by denghui
 //==========================================================
 
-extern int out_pot;
-
                              //  "out_chg" elec step.
 /// @brief method to initialize wavefunction
 /// @author kirk0830, 20230920

diff --git a/source/module_base/module_device/device.h b/source/module_base/module_device/device.h
@@ -44,7 +44,7 @@ int get_device_kpar(const int& kpar);
 
 /**
  * @brief Get the device flag object
- * for module_io GlobalV::device_flag
+ * for module_io PARAM.globalv.device_flag
  */
 std::string get_device_flag(const std::string& device,
                             const std::string& ks_solver,

diff --git a/source/module_basis/module_nao/beta_radials.cpp b/source/module_basis/module_nao/beta_radials.cpp
@@ -1,5 +1,6 @@
 #include "module_basis/module_nao/beta_radials.h"
 
+#include "module_parameter/parameter.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_common.h"
 #include "module_base/tool_quit.h"
@@ -402,7 +403,7 @@ void BetaRadials::build(const Numerical_Nonlocal& nl, const int itype, std::ofst
 //#endif
 //
 //    // It is an error if lspinorb is set to true but the pseudopotential file does not contain spin-orbit information
-//    if (!has_so && GlobalV::LSPINORB)
+//    if (!has_so && PARAM.inp.lspinorb)
 //    {
 //        ModuleBase::WARNING_QUIT("BetaRadials::read_beta_upf201",
 //                "lspinorb is set to true but the pseudopotential file does not contain spin-orbit information");
@@ -558,7 +559,7 @@ void BetaRadials::build(const Numerical_Nonlocal& nl, const int itype, std::ofst
 //    double* rbeta_final = nullptr;
 //    if (rank == 0)
 //    {
-//        if (!GlobalV::LSPINORB && has_so)
+//        if (!PARAM.inp.lspinorb && has_so)
 //        {
 //            /*
 //             * read the PP_DIJ block for averaging
@@ -727,7 +728,7 @@ void BetaRadials::build(const Numerical_Nonlocal& nl, const int itype, std::ofst
 //    delete[] ngrid_final;
 //    delete[] rbeta_final;
 //
-//    if (rank == 0 && !GlobalV::LSPINORB && has_so)
+//    if (rank == 0 && !PARAM.inp.lspinorb && has_so)
 //    {
 //        delete[] l;
 //        delete[] ngrid;

diff --git a/source/module_cell/atom_pseudo.cpp b/source/module_cell/atom_pseudo.cpp
@@ -1,5 +1,6 @@
 #include "atom_pseudo.h"
 
+#include "module_parameter/parameter.h"
 Atom_pseudo::Atom_pseudo()
 {
 }
@@ -67,7 +68,7 @@ void Atom_pseudo::set_d_so(ModuleBase::ComplexMatrix& d_so_in,
 
         if (this->lmax > -1)
         {
-            if (GlobalV::LSPINORB)
+            if (PARAM.inp.lspinorb)
             {
                 int is = 0;
                 for (int is1 = 0; is1 < 2; is1++)

diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
@@ -139,18 +139,6 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
         }
     }
 
-    if (PARAM.globalv.rpa_setorb)
-    {
-        if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL"))
-        {
-            std::cout << "RPA_EXX_LCAO read abfs_orb!!!" << std::endl;
-            GlobalV::rpa_orbitals.resize(ntype);
-            for (int i = 0; i < ntype; i++)
-            {
-                ifa >> GlobalV::rpa_orbitals[i];
-            }
-        }
-    }
 #endif // __EXX
 #endif // __MPI
 #endif // __LCAO
@@ -640,11 +628,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
 
                     if(GlobalV::NSPIN==4)
                     {
-                        if(GlobalV::NONCOLIN)
+                        if(PARAM.inp.noncolin)
                         {
                             //if magnetization only along z-axis, default settings are DOMAG_Z=true and DOMAG=false
-                            GlobalV::DOMAG_Z = false;
-                            GlobalV::DOMAG = true;
                             if(input_angle_mag)
                             {
                                 atoms[it].m_loc_[ia].z = atoms[it].mag[ia] *

diff --git a/source/module_cell/read_pp.cpp b/source/module_cell/read_pp.cpp
@@ -1,5 +1,6 @@
 #include "read_pp.h"
 
+#include "module_parameter/parameter.h"
 #include <cmath>
 
 #include <cstring> // Peize Lin fix bug about strcpy 2016-08-02
@@ -123,7 +124,7 @@ int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)
 {
     int error = 0;
     double lambda_ = lambda;
-    if(!GlobalV::LSPINORB) { lambda_ = 0.0; }
+    if(!PARAM.inp.lspinorb) { lambda_ = 0.0; }
     if (pp.has_so && pp.tvanp)
     {
         error++;
@@ -132,21 +133,21 @@ int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)
         std::cout << "------------------------------------------------------" << std::endl;
         return error;
     }
-    if (!pp.has_so && GlobalV::LSPINORB)
+    if (!pp.has_so && PARAM.inp.lspinorb)
     {
         error++;
         std::cout << "warning_quit! no soc upf used for lspinorb calculation, error!" << std::endl;
         return error;
     }
     // ModuleBase::WARNING_QUIT("average_p", "no soc upf used for lspinorb calculation, error!");
 
-    if (!pp.has_so || (GlobalV::LSPINORB && std::abs(lambda_ - 1.0) < 1.0e-8))
+    if (!pp.has_so || (PARAM.inp.lspinorb && std::abs(lambda_ - 1.0) < 1.0e-8))
     {
         return error;
     }
 
     //if(std::abs(lambda_)<1.0e-8)
-	if(!GlobalV::LSPINORB)
+	if(!PARAM.inp.lspinorb)
 	{
 		int new_nbeta = 0; //calculate the new nbeta
 		for(int nb=0; nb< pp.nbeta; nb++)

diff --git a/source/module_cell/test/atom_pseudo_test.cpp b/source/module_cell/test/atom_pseudo_test.cpp
@@ -58,7 +58,7 @@ TEST_F(AtomPseudoTest, SetDSo)
 	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);
-	GlobalV::LSPINORB = true;
+	PARAM.input.lspinorb = true;
 	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);

diff --git a/source/module_cell/test/read_pp_test.cpp b/source/module_cell/test/read_pp_test.cpp
@@ -744,7 +744,7 @@ TEST_F(ReadPPTest, AverageSimpleReturns)
 	int ierr;
 	double lambda = 1.0;
 	// first return
-	GlobalV::LSPINORB = 1;
+	PARAM.input.lspinorb = 1;
 	upf->has_so = 0;
 	ierr = read_pp->average_p(lambda, *upf);
 	EXPECT_EQ(ierr,1);
@@ -767,7 +767,7 @@ TEST_F(ReadPPTest, AverageErrReturns)
 	ifs.open("./support/Te.pbe-rrkj.UPF");
 	read_pp->read_pseudo_upf(ifs, *upf);
 	EXPECT_TRUE(upf->has_so); // has soc info
-	GlobalV::LSPINORB = 0;
+	PARAM.input.lspinorb = 0;
 	ierr = read_pp->average_p(lambda, *upf);
 	EXPECT_EQ(upf->nbeta,3);
 	EXPECT_EQ(ierr,1);
@@ -787,7 +787,7 @@ TEST_F(ReadPPTest, AverageLSPINORB0)
 	int ierr;
 	double lambda = 1.0;
 	// LSPINORB = 0
-	GlobalV::LSPINORB = 0;
+	PARAM.input.lspinorb = 0;
 	ierr = read_pp->average_p(lambda, *upf);
 	EXPECT_EQ(ierr,0);
 	EXPECT_EQ(upf->nbeta,4);
@@ -804,7 +804,7 @@ TEST_F(ReadPPTest, AverageLSPINORB1)
 	int ierr;
 	double lambda = 1.1;
 	// LSPINORB = 0
-	GlobalV::LSPINORB = 1;
+	PARAM.input.lspinorb = 1;
 	ierr = read_pp->average_p(lambda, *upf);
 	EXPECT_EQ(ierr,0);
 	EXPECT_EQ(upf->nbeta,6);

diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp
@@ -1320,7 +1320,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Noncolin)
     PARAM.input.basis_type = "lcao";
     PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 4;
-    GlobalV::NONCOLIN = true;
+    PARAM.input.noncolin = 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);
@@ -1352,7 +1352,7 @@ TEST_F(UcellTest, ReadAtomPositionsS4Colin)
     PARAM.input.basis_type = "lcao";
     PARAM.sys.deepks_setorb = true;
     GlobalV::NSPIN = 4;
-    GlobalV::NONCOLIN = false;
+    PARAM.input.noncolin = false;
     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);

diff --git a/source/module_cell/test/unitcell_test_para.cpp b/source/module_cell/test/unitcell_test_para.cpp
@@ -76,7 +76,7 @@ class UcellTest : public ::testing::Test
         PARAM.input.relax_new = utp.relax_new;
         PARAM.sys.global_out_dir = "./";
         ucell = utp.SetUcellInfo();
-        GlobalV::LSPINORB = false;
+        PARAM.input.lspinorb = false;
         pp_dir = "./support/";
         PARAM.input.pseudo_rcut = 15.0;
         PARAM.input.dft_functional = "default";

diff --git a/source/module_cell/test/unitcell_test_readpp.cpp b/source/module_cell/test/unitcell_test_readpp.cpp
@@ -110,7 +110,7 @@ class UcellTest : public ::testing::Test {
         PARAM.input.relax_new = utp.relax_new;
         PARAM.sys.global_out_dir = "./";
         ucell = utp.SetUcellInfo();
-        GlobalV::LSPINORB = false;
+        PARAM.input.lspinorb = false;
         pp_dir = "./support/";
         PARAM.input.pseudo_rcut = 15.0;
         PARAM.input.dft_functional = "default";
@@ -124,7 +124,7 @@ class UcellTest : public ::testing::Test {
 using UcellDeathTest = UcellTest;
 
 TEST_F(UcellDeathTest, ReadCellPPWarning1) {
-    GlobalV::LSPINORB = true;
+    PARAM.input.lspinorb = true;
     ucell->pseudo_fn[1] = "H_sr.upf";
     testing::internal::CaptureStdout();
     EXPECT_EXIT(ucell->read_cell_pseudopots(pp_dir, ofs),
@@ -224,7 +224,7 @@ TEST_F(UcellTest, CalNatomwfc1) {
 }
 
 TEST_F(UcellTest, CalNatomwfc2) {
-    GlobalV::LSPINORB = false;
+    PARAM.input.lspinorb = false;
     GlobalV::NSPIN = 4;
     ucell->read_cell_pseudopots(pp_dir, ofs);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
@@ -238,7 +238,7 @@ TEST_F(UcellTest, CalNatomwfc2) {
 }
 
 TEST_F(UcellTest, CalNatomwfc3) {
-    GlobalV::LSPINORB = true;
+    PARAM.input.lspinorb = true;
     GlobalV::NSPIN = 4;
     ucell->read_cell_pseudopots(pp_dir, ofs);
     EXPECT_TRUE(ucell->atoms[0].ncpp.has_so);

diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp
@@ -579,10 +579,6 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {
 #ifdef __MPI
     Parallel_Common::bcast_bool(ok);
     Parallel_Common::bcast_bool(ok2);
-    if (GlobalV::NSPIN == 4) {
-        Parallel_Common::bcast_bool(GlobalV::DOMAG);
-        Parallel_Common::bcast_bool(GlobalV::DOMAG_Z);
-    }
 #endif
     if (!ok) {
         ModuleBase::WARNING_QUIT(
@@ -985,15 +981,15 @@ void UnitCell::cal_nwfc(std::ofstream& log) {
     this->iwt2iw = new int[GlobalV::NLOCAL];
 
     this->itia2iat.create(ntype, namax);
-    // this->itiaiw2iwt.create(ntype, namax, nwmax*GlobalV::NPOL);
-    this->set_iat2iwt(GlobalV::NPOL);
+    // this->itiaiw2iwt.create(ntype, namax, nwmax*PARAM.globalv.npol);
+    this->set_iat2iwt(PARAM.globalv.npol);
     int iat = 0;
     int iwt = 0;
     for (int it = 0; it < ntype; it++) {
         for (int ia = 0; ia < atoms[it].na; ia++) {
             this->itia2iat(it, ia) = iat;
             // this->iat2ia[iat] = ia;
-            for (int iw = 0; iw < atoms[it].nw * GlobalV::NPOL; iw++) {
+            for (int iw = 0; iw < atoms[it].nw * PARAM.globalv.npol; iw++) {
                 // this->itiaiw2iwt(it, ia, iw) = iwt;
                 this->iwt2iat[iwt] = iat;
                 this->iwt2iw[iwt] = iw;

diff --git a/source/module_elecstate/elecstate.cpp b/source/module_elecstate/elecstate.cpp
@@ -265,7 +265,7 @@ void ElecState::cal_nbands()
     // calculate number of bands (setup.f90)
     //=======================================
     double occupied_bands = static_cast<double>(GlobalV::nelec / ModuleBase::DEGSPIN);
-    if (GlobalV::LSPINORB == 1) {
+    if (PARAM.inp.lspinorb == 1) {
         occupied_bands = static_cast<double>(GlobalV::nelec);
     }
 

diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp
@@ -47,7 +47,7 @@ ElecStatePW<T, Device>::~ElecStatePW()
 template<typename T, typename Device>
 void ElecStatePW<T, Device>::init_rho_data() 
 {
-    if (GlobalV::device_flag == "gpu" || PARAM.inp.precision == "single") {
+    if (PARAM.globalv.device_flag == "gpu" || PARAM.inp.precision == "single") {
         this->rho = new Real*[this->charge->nspin];
         resmem_var_op()(this->ctx, this->rho_data, this->charge->nspin * this->charge->nrxx);
         for (int ii = 0; ii < this->charge->nspin; ii++) {
@@ -108,7 +108,7 @@ void ElecStatePW<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
     {
         this->add_usrho(psi);
     }
-    if (GlobalV::device_flag == "gpu" || PARAM.inp.precision == "single") {
+    if (PARAM.globalv.device_flag == "gpu" || PARAM.inp.precision == "single") {
         for (int ii = 0; ii < GlobalV::NSPIN; ii++) {
             castmem_var_d2h_op()(cpu_ctx, this->ctx, this->charge->rho[ii], this->rho[ii], this->charge->nrxx);
             if (get_xc_func_type() == 3)
@@ -186,8 +186,8 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)
             {
                 // replaced by denghui at 20221110
                 elecstate_pw_op()(this->ctx,
-                                  GlobalV::DOMAG,
-                                  GlobalV::DOMAG_Z,
+                                  PARAM.globalv.domag,
+                                  PARAM.globalv.domag_z,
                                   this->basis->nrxx,
                                   w1,
                                   this->rho,
@@ -324,7 +324,7 @@ void ElecStatePW<T, Device>::add_usrho(const psi::Psi<T, Device>& psi)
                 for (int ia = 0; ia < atom->na; ia++)
                 {
                     const int iat = ucell->itia2iat(it, ia);
-                    if (GlobalV::NONCOLIN)
+                    if (PARAM.inp.noncolin)
                     {
                         // noncolinear case
                     }
@@ -360,10 +360,10 @@ void ElecStatePW<T, Device>::add_usrho(const psi::Psi<T, Device>& psi)
                     }
 
                     // copy output from GEMM into desired format
-                    if (GlobalV::NONCOLIN && !atom->ncpp.has_so)
+                    if (PARAM.inp.noncolin && !atom->ncpp.has_so)
                     {
                     }
-                    else if (GlobalV::NONCOLIN && atom->ncpp.has_so)
+                    else if (PARAM.inp.noncolin && atom->ncpp.has_so)
                     {
                     }
                     else