decrease the memeory use of pw

Author: A-006

source/source_io/write_vxc_lip.hpp

@@ -160,7 +160,11 @@ namespace ModuleIO
         {
             // 2.1 local xc
             vxcs_op_pw = new hamilt::Veff<hamilt::OperatorPW<T>>(kv.isk.data(),
-                potxc->get_veff_smooth_data<FPTYPE>(), potxc->get_veff_smooth().nr, potxc->get_veff_smooth().nc, &wfc_basis);
+                                                                potxc->get_veff_smooth_data<FPTYPE>(), 
+                                                                PARAM.inp.nspin,
+                                                                potxc->get_veff_smooth().nr, 
+                                                                potxc->get_veff_smooth().nc, 
+                                                                &wfc_basis);
             vxcs_op_pw->init(ik);   // set k-point index
             psi_pw.fix_k(ik);
             hpsi_localxc.fix_k(ik);

source/source_pw/module_pwdft/hamilt_pw.cpp

@@ -80,6 +80,7 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
             pot_in->pot_register(pot_register_in);
             Operator<T, Device>* veff = new Veff<OperatorPW<T, Device>>(isk,
                                                                         pot_in->get_veff_smooth_data<Real>(),
+                                                                        PARAM.inp.nspin,
                                                                         pot_in->get_veff_smooth().nr,
                                                                         pot_in->get_veff_smooth().nc,
                                                                         wfc_basis);

source/source_pw/module_pwdft/operator_pw/veff_pw.cpp

@@ -7,10 +7,11 @@ namespace hamilt {
 
 template<typename T, typename Device>
 Veff<OperatorPW<T, Device>>::Veff(const int* isk_in,
-                                       const Real* veff_in,
-                                       const int veff_row,
-                                       const int veff_col,
-                                       const ModulePW::PW_Basis_K* wfcpw_in)
+                                const Real* veff_in,
+                                const int nspin_in,
+                                const int veff_row,
+                                const int veff_col,
+                                const ModulePW::PW_Basis_K* wfcpw_in)
 {
     if (isk_in == nullptr || wfcpw_in == nullptr) 
     {
@@ -21,23 +22,28 @@ Veff<OperatorPW<T, Device>>::Veff(const int* isk_in,
     this->cal_type = calculation_type::pw_veff;
     this->isk = isk_in;
     this->veff = veff_in;
+    this->nspin = nspin_in;
     //note: "veff = nullptr" means that this core does not treat potential but still treats wf. 
     this->veff_row = veff_row;
     this->veff_col = veff_col;
     this->wfcpw = wfcpw_in;
-    resmem_complex_op()(nspin_4_veff, 4*veff_col, "Veff<PW>::porter");
-    // this->nspin_4_veff=new std::complex<double>[4*veff_row];
     resmem_complex_op()(this->porter, this->wfcpw->nmaxgr, "Veff<PW>::porter");
-    resmem_complex_op()(this->porter1, this->wfcpw->nmaxgr, "Veff<PW>::porter1");
-
+    if (nspin == 4)
+    {
+        resmem_complex_op()(nspin_4_veff, 4*veff_col, "Veff<PW>::porter");
+        resmem_complex_op()(this->porter1, this->wfcpw->nmaxgr, "Veff<PW>::porter1");
+    }
 }
 
 template<typename T, typename Device>
 Veff<OperatorPW<T, Device>>::~Veff()
 {
     delmem_complex_op()(this->porter);
-    delmem_complex_op()(this->porter1);
-    delmem_complex_op()(this->nspin_4_veff);
+    if (nspin == 4)
+    {
+        delmem_complex_op()(this->porter1);
+        delmem_complex_op()(this->nspin_4_veff);
+    }
 }
 
 template<typename T, typename Device>

source/source_pw/module_pwdft/operator_pw/veff_pw.h

@@ -27,6 +27,7 @@ class Veff<OperatorPW<T, Device>> : public OperatorPW<T, Device>
   public:
     Veff(const int* isk_in,
          const Real* veff_in,
+         const int nspin_in,
          const int veff_row,
          const int veff_col,
          const ModulePW::PW_Basis_K* wfcpw_in);
@@ -65,6 +66,7 @@ class Veff<OperatorPW<T, Device>> : public OperatorPW<T, Device>
 
     int veff_col = 0;
     int veff_row = 0;
+    int nspin = 1;
     const Real *veff = nullptr, *h_veff = nullptr, *d_veff = nullptr;
     T *porter = nullptr;
     T *porter1 = nullptr;