remove GlobalV::NSPIN

maki49 · Oct 11, 2024 · c89ebdc · c89ebdc
1 parent 7cc0cd5
commit c89ebdc
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Showing 6 changed files with 9 additions and 6 deletions.
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
@@ -220,7 +220,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
     const double* dSxy[6] = { fsr.DSloc_11, fsr.DSloc_12, fsr.DSloc_13, fsr.DSloc_22, fsr.DSloc_23, fsr.DSloc_33 };
     // calculate the force related to 'energy density matrix'.
     PulayForceStress::cal_pulay_fs(foverlap, soverlap,
-        this->cal_edm(pelec, *psi, *dm, *kv, pv, GlobalV::NSPIN, GlobalV::NBANDS, ucell, *ra), 
+        this->cal_edm(pelec, *psi, *dm, *kv, pv, PARAM.inp.nspin, PARAM.inp.nbands, ucell, *ra),
         ucell, pv, dSx, dSxy, isforce, isstress);
 
     const double* dHx[3] = { fsr.DHloc_fixed_x, fsr.DHloc_fixed_y, fsr.DHloc_fixed_z };

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
@@ -317,7 +317,7 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
     // calculate the energy density matrix
     // and the force related to overlap matrix and energy density matrix.
     PulayForceStress::cal_pulay_fs(foverlap, soverlap,
-        this->cal_edm(pelec, *psi, *dm, *kv, pv, GlobalV::NSPIN, GlobalV::NBANDS, ucell, *ra), 
+        this->cal_edm(pelec, *psi, *dm, *kv, pv, PARAM.inp.nspin, PARAM.inp.nbands, ucell, *ra),
         ucell, pv, dSx, fsr.DH_r, isforce, isstress, ra, -1.0, 1.0);
 
     const double* dHx[3] = { fsr.DHloc_fixedR_x, fsr.DHloc_fixedR_y, fsr.DHloc_fixedR_z }; // T+Vnl

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp
@@ -1,6 +1,7 @@
 #include "FORCE.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_base/memory.h"
+#include "module_parameter/parameter.h"
 template<>
 elecstate::DensityMatrix<double, double> Force_LCAO<double>::cal_edm(const elecstate::ElecState* pelec,
     const psi::Psi<double>& psi,

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp
@@ -19,8 +19,8 @@ namespace PulayForceStress
         ModuleBase::TITLE("Force_LCAO", "cal_pulay_fs_center2");
         ModuleBase::timer::tick("Force_LCAO", "cal_pulay_fs_center2");
 
-        const int nspin = GlobalV::NSPIN;
-        const int nlocal = GlobalV::NLOCAL;
+        const int nspin = PARAM.inp.nspin;
+        const int nlocal = PARAM.globalv.nlocal;
 
         for (int i = 0; i < nlocal; ++i)
         {

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp
@@ -1,6 +1,7 @@
 #pragma once
 #include "pulay_force_stress.h"
 #include "module_base/timer.h"
+#include "module_parameter/parameter.h"
 namespace PulayForceStress
 {
     // common kernel
@@ -24,7 +25,7 @@ namespace PulayForceStress
         ModuleBase::TITLE("Force_LCAO", "cal_pulay_fs_center2");
         ModuleBase::timer::tick("Force_LCAO", "cal_pulay_fs_center2");
 
-        const int nspin_DMR = (GlobalV::NSPIN == 2) ? 2 : 1;
+        const int nspin_DMR = (PARAM.inp.nspin == 2) ? 2 : 1;
         int total_irr = 0;
 #ifdef _OPENMP
 #pragma omp parallel

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp
@@ -2,6 +2,7 @@
 #include "pulay_force_stress.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
 #include "module_hamilt_general/module_xc/xc_functional.h"
+#include "module_parameter/parameter.h"
 namespace PulayForceStress
 {
     template<typename TK, typename TR>
@@ -17,7 +18,7 @@ namespace PulayForceStress
         const bool& set_dmr_gint)
     {
         if (set_dmr_gint) { gint.transfer_DM2DtoGrid(dm.get_DMR_vector()); }    // 2d block to grid
-        const int nspin = GlobalV::NSPIN;
+        const int nspin = PARAM.inp.nspin;
         for (int is = 0; is < nspin; ++is)
         {
             const double* vr_eff1 = pot->get_effective_v(is);