Merge branch 'develop' into ucell5

Author: A-006

source/module_cell/test/unitcell_test.cpp

@@ -1035,6 +1035,7 @@ TEST_F(UcellTest, CalUx1)
     ucell->atoms[0].m_loc_[0].set(0, -1, 0);
     ucell->atoms[1].m_loc_[0].set(1, 1, 1);
     ucell->atoms[1].m_loc_[1].set(0, 0, 0);
+    PARAM.input.nspin = 4;
     elecstate::cal_ux(*ucell);
     EXPECT_FALSE(ucell->magnet.lsign_);
     EXPECT_DOUBLE_EQ(ucell->magnet.ux_[0], 0);
@@ -1051,6 +1052,7 @@ TEST_F(UcellTest, CalUx2)
     ucell->atoms[1].m_loc_[0].set(1, 1, 1);
     ucell->atoms[1].m_loc_[1].set(0, 0, 0);
     //(0,0,0) is also parallel to (1,1,1)
+    PARAM.input.nspin = 4;
     elecstate::cal_ux(*ucell);
     EXPECT_TRUE(ucell->magnet.lsign_);
     EXPECT_NEAR(ucell->magnet.ux_[0], 0.57735, 1e-5);

source/module_elecstate/cal_ux.cpp

@@ -1,8 +1,14 @@
 #include "cal_ux.h"
+#include "module_parameter/parameter.h"
 
 namespace elecstate {
 
 void cal_ux(UnitCell& ucell) {
+    if (PARAM.inp.nspin != 4)
+    {
+        return;
+    }
+
     double amag, uxmod;
     int starting_it = 0;
     int starting_ia = 0;

source/module_elecstate/cal_ux.h

@@ -5,6 +5,7 @@
 
 namespace elecstate {
 
+    // Only for npsin = 4
     void cal_ux(UnitCell& ucell);
 
     bool judge_parallel(double a[3], ModuleBase::Vector3<double> b);

source/module_esolver/esolver_ks_lcao.cpp

@@ -606,10 +606,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
             // rho1 and rho2 are the same rho.
             // ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
-            if (PARAM.inp.nspin == 4)
-            {
-                elecstate::cal_ux(ucell);
-            }
+            elecstate::cal_ux(ucell);
 
             //! update the potentials by using new electron charge density
             this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
@@ -842,10 +839,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(UnitCell& ucell, const int istep, const
 
     if (!this->conv_esolver)
     {
-        if (PARAM.inp.nspin == 4)
-        {
-            elecstate::cal_ux(ucell);
-        }
+        elecstate::cal_ux(ucell);
         this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
         this->pelec->f_en.descf = this->pelec->cal_delta_escf();
     }

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -238,10 +238,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(UnitCell& ucell, const int istep, const i
     // Calculate new potential according to new Charge Density
     if (!this->conv_esolver)
     {
-        if (PARAM.inp.nspin == 4)
-        {
-            elecstate::cal_ux(ucell);
-        }
+        elecstate::cal_ux(ucell);
         this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
         this->pelec->f_en.descf = this->pelec->cal_delta_escf();
     }

source/module_esolver/esolver_ks_pw.cpp

@@ -298,10 +298,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 
     //! cal_ux should be called before init_scf because
     //! the direction of ux is used in noncoline_rho
-    if (PARAM.inp.nspin == 4)
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
 
     //! calculate the total local pseudopotential in real space
     this->pelec->init_scf(istep, this->sf.strucFac, this->ppcell.numeric, ucell.symm, (void*)this->pw_wfc);
@@ -472,10 +469,7 @@ void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, cons
 {
     if (!this->conv_esolver)
     {
-        if (PARAM.inp.nspin == 4)
-        {
-            elecstate::cal_ux(ucell);
-        }
+        elecstate::cal_ux(ucell);
         this->pelec->pot->update_from_charge(this->pelec->charge, &ucell);
         this->pelec->f_en.descf = this->pelec->cal_delta_escf();
 #ifdef __MPI

source/module_esolver/esolver_of.cpp

@@ -310,10 +310,7 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
 void ESolver_OF::update_potential(UnitCell& ucell)
 {
     // (1) get dL/dphi
-    if (PARAM.inp.nspin == 4)
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
 
     this->pelec->pot->update_from_charge(pelec->charge, &ucell); // Hartree + XC + external
     this->kinetic_potential(pelec->charge->rho,

source/module_esolver/esolver_of_tool.cpp

@@ -133,10 +133,7 @@ void ESolver_OF::cal_potential(double* ptemp_phi, double* rdLdphi, UnitCell& uce
         }
     }
 
-    if (PARAM.inp.nspin == 4) 
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
     this->pelec->pot->update_from_charge(this->ptemp_rho_, &ucell);
     ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();
 
@@ -173,10 +170,7 @@ void ESolver_OF::cal_dEdtheta(double** ptemp_phi, Charge* temp_rho, UnitCell& uc
 {
     double* dphi_dtheta = new double[this->pw_rho->nrxx];
 
-    if (PARAM.inp.nspin == 4) 
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
     this->pelec->pot->update_from_charge(temp_rho, &ucell);
     ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();
 

source/module_esolver/lcao_before_scf.cpp

@@ -246,10 +246,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     // cal_ux should be called before init_scf because
     // the direction of ux is used in noncoline_rho
     //=========================================================
-    if (PARAM.inp.nspin == 4)
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
 
     // Peize Lin add 2016-12-03
 #ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf

source/module_esolver/lcao_others.cpp

@@ -247,10 +247,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     // cal_ux should be called before init_scf because
     // the direction of ux is used in noncoline_rho
     //=========================================================
-    if (PARAM.inp.nspin == 4)
-    {
-        elecstate::cal_ux(ucell);
-    }
+    elecstate::cal_ux(ucell);
 
     // pelec should be initialized before these calculations
     this->pelec->init_scf(istep, this->sf.strucFac, this->ppcell.numeric, ucell.symm);