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

Author: haozhihan

source/module_hamilt_general/operator.cpp

@@ -177,12 +177,17 @@ 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(),
+                                             std::get<0>(info)->get_nbasis(),
+                                             true);
     }
     else
     {
         this->in_place = false;
-        // this->hpsi = new psi::Psi<T, Device>(hpsi_pointer, std::get<0>(info)[0], 1, nbands_range);
+        
         this->hpsi = new psi::Psi<T, Device>(hpsi_pointer, 
                                              1, 
                                              nbands_range, 

source/module_psi/psi.cpp

@@ -158,7 +158,7 @@ Psi<T, Device>::Psi(const int nk_in,
 template <typename T, typename Device>
 Psi<T, Device>::Psi(const Psi& psi_in, const int nk_in, const int nband_in)
 {
-    assert(nk_in <= psi_in.get_nk() && nk_in > 0);
+    assert(nk_in == 1);
     assert(nband_in <= psi_in.get_nbands() && nband_in > 0);
 
     this->k_first = psi_in.get_k_first();