remove Psi(const Psi& psi_in, const int nk_in, int nband_in);

Author: haozhihan

source/module_elecstate/cal_dm.h

@@ -27,7 +27,8 @@ inline void cal_dm(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg,
         //dm.fix_k(ik);
         dm[ik].create(ParaV->ncol, ParaV->nrow);
         // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw);
-        psi::Psi<double> wg_wfc(wfc, 1);
+        // psi::Psi<double> wg_wfc(wfc, 1);
+        psi::Psi<double> wg_wfc(1, nbands_local, nbasis_local);
 
         int ib_global = 0;
         for (int ib_local = 0; ib_local < nbands_local; ++ib_local)

source/module_elecstate/module_dm/cal_dm_psi.cpp

@@ -32,7 +32,8 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV,
         // dm.fix_k(ik);
         // dm[ik].create(ParaV->ncol, ParaV->nrow);
         //  wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw);
-        psi::Psi<double> wg_wfc(wfc, 1);
+        // psi::Psi<double> wg_wfc(wfc, 1, );
+        psi::Psi<double> wg_wfc(1, nbands_local, nbasis_local);
 
         int ib_global = 0;
         for (int ib_local = 0; ib_local < nbands_local; ++ib_local)

source/module_hamilt_general/operator.cpp

@@ -156,7 +156,8 @@ T* Operator<T, Device>::get_hpsi(const hpsi_info& info) const
     else if(hpsi_pointer == psi_pointer)
     {
         this->in_place = true;
-        this->hpsi = new psi::Psi<T, Device>(std::get<0>(info)[0], 1, nbands_range);
+        // this->hpsi = new psi::Psi<T, Device>(std::get<0>(info)[0], 1, nbands_range);
+        this->hpsi = new psi::Psi<T, Device>(1, nbands_range, std::get<0>(info)->get_nbasis());
     }
     else
     {

source/module_io/get_pchg_lcao.cpp

@@ -478,7 +478,8 @@ void IState_Charge::idmatrix(const int& ib,
 
         // wg_wfc(ib,iw) = wg[ib] * wfc(ib,iw);
         this->psi_gamma->fix_k(is);
-        psi::Psi<double> wg_wfc(*this->psi_gamma, 1);
+        // psi::Psi<double> wg_wfc(*this->psi_gamma, 1);
+        psi::Psi<double> wg_wfc(1, this->psi_gamma->get_nbands(), this->psi_gamma->get_nbasis());
 
         for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir)
         {
@@ -540,7 +541,8 @@ void IState_Charge::idmatrix(const int& ib,
         }
 
         this->psi_k->fix_k(ik);
-        psi::Psi<std::complex<double>> wg_wfc(*this->psi_k, 1);
+        // psi::Psi<std::complex<double>> wg_wfc(*this->psi_k, 1);
+        psi::Psi<std::complex<double>> wg_wfc(1, this->psi_k->get_nbands(), this->psi_k->get_nbasis());
 
         for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir)
         {

source/module_io/write_dos_lcao.cpp

@@ -461,7 +461,9 @@ void ModuleIO::write_dos_lcao(const UnitCell& ucell,
                     }
 
                     psi->fix_k(ik);
-                    psi::Psi<std::complex<double>> Dwfc(psi[0], 1);
+                    // psi::Psi<std::complex<double>> Dwfc(psi[0], 1);
+                    psi::Psi<std::complex<double>> Dwfc(1, psi->get_nbands(), psi->get_nbasis());
+
                     std::complex<double>* p_dwfc = Dwfc.get_pointer();
                     for (int index = 0; index < Dwfc.size(); ++index)
                     {

source/module_io/write_proj_band_lcao.cpp

@@ -221,7 +221,9 @@ void ModuleIO::write_proj_band_lcao(
 
                     // calculate Mulk
                     psi->fix_k(ik);
-                    psi::Psi<std::complex<double>> Dwfc(psi[0], 1);
+                    // psi::Psi<std::complex<double>> Dwfc(psi[0], 1);
+                    psi::Psi<std::complex<double>> Dwfc(1, psi->get_nbands(), psi->get_nbasis());
+
                     std::complex<double>* p_dwfc = Dwfc.get_pointer();
                     for (int index = 0; index < Dwfc.size(); ++index)
                     {

source/module_psi/psi.cpp

@@ -107,32 +107,6 @@ Psi<T, Device>::Psi(T* psi_pointer, const int nk_in, const int nbd_in, const int
     base_device::information::print_device_info<Device>(this->ctx, GlobalV::ofs_device);
 }
 
-template <typename T, typename Device>
-Psi<T, Device>::Psi(const Psi& psi_in, const int nk_in, int nband_in)
-{
-    assert(nk_in <= psi_in.get_nk());
-    if (nband_in == 0)
-    {
-        nband_in = psi_in.get_nbands();
-    }
-    this->k_first = psi_in.get_k_first();
-    this->device = psi_in.device;
-    this->resize(nk_in, nband_in, psi_in.get_nbasis());
-    this->ngk = psi_in.ngk;
-    this->npol = psi_in.npol;
-    if (nband_in <= psi_in.get_nbands())
-    {
-        // copy from Psi from psi_in(current_k, 0, 0),
-        // if size of k is 1, current_k in new Psi is psi_in.current_k
-        if (nk_in == 1)
-        {
-            // current_k for this Psi only keep the spin index same as the copied Psi
-            this->current_k = psi_in.get_current_k();
-        }
-        synchronize_memory_op()(this->ctx, psi_in.get_device(), this->psi, psi_in.get_pointer(), this->size());
-    }
-}
-
 template <typename T, typename Device>
 Psi<T, Device>::Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in)
 {

source/module_psi/psi.h

@@ -42,9 +42,6 @@ class Psi
     // Constructor 3: specify nk, nbands, nbasis, ngk, and do not need to call resize() later
     Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in = nullptr, const bool k_first_in = true);
 
-    // Constructor 4: copy a new Psi which have several k-points and several bands from inputted psi_in
-    Psi(const Psi& psi_in, const int nk_in, int nband_in = 0);
-
     // Constructor 5: a wrapper of a data pointer, used for Operator::hPsi()
     // in this case, fix_k can not be used
     Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in = 0);

source/module_psi/test/psi_test.cpp

@@ -15,7 +15,7 @@ class TestPsi : public ::testing::Test
     const psi::Psi<std::complex<float>>* psi_object33 = new psi::Psi<std::complex<float>>(ink, inbands, inbasis, &ngk[0]);
     const psi::Psi<float>* psi_object34 = new psi::Psi<float>(ink, inbands, inbasis, &ngk[0]);
 
-    psi::Psi<std::complex<double>>* psi_object4 = new psi::Psi<std::complex<double>>(*psi_object31, ink, 0);
+    // psi::Psi<std::complex<double>>* psi_object4 = new psi::Psi<std::complex<double>>(*psi_object31, ink, 0);
     psi::Psi<std::complex<double>>* psi_object5 = new psi::Psi<std::complex<double>>(psi_object31->get_pointer(), *psi_object31, ink, 0);
 };