delete Psi(const int* ngk_in);

Author: haozhihan

source/module_io/get_wf_lcao.cpp

@@ -305,7 +305,7 @@ void IState_Envelope::begin(const UnitCell& ucell,
     printf(" Estimated on-the-fly memory consuming by IState_Envelope::begin::wfc_k_grid: %f MB\n", mem_size);
 
     // for pw_wfc in G space
-    psi::Psi<std::complex<double>> psi_g(kv.ngk.data());
+    psi::Psi<std::complex<double>> psi_g;
     if (out_wf || out_wf_r)
     {
         psi_g.resize(nks, nbands, pw_wfc->npwk_max);

source/module_psi/psi.cpp

@@ -41,12 +41,12 @@ template <typename T, typename Device> Psi<T, Device>::~Psi()
     if (this->allocate_inside) delete_memory_op()(this->ctx, this->psi);
 }
 
-template <typename T, typename Device> Psi<T, Device>::Psi(const int* ngk_in)
-{
-    this->ngk = ngk_in;
-    this->npol = PARAM.globalv.npol;
-    this->device = base_device::get_device_type<Device>(this->ctx);
-}
+// template <typename T, typename Device> Psi<T, Device>::Psi(const int* ngk_in)
+// {
+//     this->ngk = ngk_in;
+//     this->npol = PARAM.globalv.npol;
+//     this->device = base_device::get_device_type<Device>(this->ctx);
+// }
 
 template <typename T, typename Device> Psi<T, Device>::Psi(const int nk_in, const int nbd_in, const int nbs_in, const int* ngk_in, const bool k_first_in)
 {

source/module_psi/psi.h

@@ -5,6 +5,7 @@
 #include "module_base/module_device/types.h"
 
 #include <tuple>
+#include <vector>
 
 namespace psi
 {
@@ -38,7 +39,7 @@ class Psi
     // Constructor 1: basic
     Psi();
     // Constructor 2: specify ngk only, should call resize() later
-    Psi(const int* ngk_in);
+    // Psi(const int* ngk_in);
     // 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

source/module_psi/test/psi_test.cpp

@@ -63,25 +63,25 @@ TEST_F(TestPsi, get_val)
     EXPECT_EQ(psi_object14->get_psi_bias(), 0);
 }
 
-TEST_F(TestPsi, get_ngk)
-{
-    psi::Psi<std::complex<double>>* psi_object21 = new psi::Psi<std::complex<double>>(&ngk[0]);
-    psi::Psi<double>* psi_object22 = new psi::Psi<double>(&ngk[0]);
-    psi::Psi<std::complex<float>>* psi_object23 = new psi::Psi<std::complex<float>>(&ngk[0]);
-    psi::Psi<float>* psi_object24 = new psi::Psi<float>(&ngk[0]);
+// TEST_F(TestPsi, get_ngk)
+// {
+//     psi::Psi<std::complex<double>>* psi_object21 = new psi::Psi<std::complex<double>>(&ngk[0]);
+//     psi::Psi<double>* psi_object22 = new psi::Psi<double>(&ngk[0]);
+//     psi::Psi<std::complex<float>>* psi_object23 = new psi::Psi<std::complex<float>>(&ngk[0]);
+//     psi::Psi<float>* psi_object24 = new psi::Psi<float>(&ngk[0]);
 
-    EXPECT_EQ(psi_object21->get_ngk(2), ngk[2]);
-    EXPECT_EQ(psi_object21->get_ngk_pointer()[0], ngk[0]);
+//     EXPECT_EQ(psi_object21->get_ngk(2), ngk[2]);
+//     EXPECT_EQ(psi_object21->get_ngk_pointer()[0], ngk[0]);
 
-    EXPECT_EQ(psi_object22->get_ngk(2), ngk[2]);
-    EXPECT_EQ(psi_object22->get_ngk_pointer()[0], ngk[0]);
+//     EXPECT_EQ(psi_object22->get_ngk(2), ngk[2]);
+//     EXPECT_EQ(psi_object22->get_ngk_pointer()[0], ngk[0]);
 
-    EXPECT_EQ(psi_object23->get_ngk(2), ngk[2]);
-    EXPECT_EQ(psi_object23->get_ngk_pointer()[0], ngk[0]);
+//     EXPECT_EQ(psi_object23->get_ngk(2), ngk[2]);
+//     EXPECT_EQ(psi_object23->get_ngk_pointer()[0], ngk[0]);
 
-    EXPECT_EQ(psi_object24->get_ngk(2), ngk[2]);
-    EXPECT_EQ(psi_object24->get_ngk_pointer()[0], ngk[0]);
-}
+//     EXPECT_EQ(psi_object24->get_ngk(2), ngk[2]);
+//     EXPECT_EQ(psi_object24->get_ngk_pointer()[0], ngk[0]);
+// }
 
 TEST_F(TestPsi, get_pointer_op_zero_complex_double)
 {