save

Author: JGHan7

source/module_rdmft/rdmft.cpp

@@ -20,6 +20,7 @@
 #include <complex>
 #include <fstream>
 #include <sstream>
+#include <algorithm>
 
 // used by class Veff_rdmft
 //#include "veff_lcao.h"
@@ -219,7 +220,7 @@ void RDMFT<TK, TR>::cal_Hk_Hpsi()
     {
         hsk_TV->set_zero_hk();
         hsk_hartree->set_zero_hk();
-        set_zero_vector(HK_XC);
+        std::fill(HK_XC.begin(), HK_XC.end(), 0.0);
 
         // get the HK with ik-th k vector, the result is stored in HK_TV, HK_hartree and HK_XC respectively
         V_local->contributeHk(ik);
@@ -236,7 +237,6 @@ void RDMFT<TK, TR>::cal_Hk_Hpsi()
 #ifdef __EXX
         if(GlobalC::exx_info.info_global.cal_exx)
         {
-            // set_zero_vector(HK_exx_XC);
             hsk_exx_XC->set_zero_hk();
 
             V_exx_XC->contributeHk(ik);
@@ -248,7 +248,6 @@ void RDMFT<TK, TR>::cal_Hk_Hpsi()
 #endif
         if( !only_exx_type )
         {
-            // set_zero_vector(HK_dft_XC);
             hsk_dft_XC->set_zero_hk();
 
             V_dft_XC->contributeHk(ik);

source/module_rdmft/rdmft_tools.h

@@ -51,41 +51,41 @@ namespace rdmft
 {
 
 
-//for print matrix
-template <typename TK>
-void printMatrix_pointer(int M, int N, const TK* matrixA, std::string nameA)
-{
-    std::cout << "\n" << nameA << ": \n";
-    for(int i=0; i<M; ++i)
-    {
-        for(int j=0; j<N; ++j)
-        {
-            if( j%5 == 0 ) { std::cout << "\n";
-}
-            std::cout << *(matrixA+i*N+j) << " ";
-        }
-        std::cout << "\n";
-    }
-    std::cout << std::endl;
-}
-
-
-template <typename TK>
-void printMatrix_vector(int M, int N, const std::vector<TK>& matrixA, std::string nameA)
-{
-    std::cout << "\n" << nameA << ": \n";
-    for(int i=0; i<M; ++i)
-    {
-        for(int j=0; j<N; ++j)
-        {
-            if( j%5 == 0 ) { std::cout << "\n";
-}
-            std::cout << matrixA[i*N+j] << " ";
-        }
-        std::cout << "\n\n";
-    }
-    std::cout << std::endl;
-}
+// //for print matrix
+// template <typename TK>
+// void printMatrix_pointer(int M, int N, const TK* matrixA, std::string nameA)
+// {
+//     std::cout << "\n" << nameA << ": \n";
+//     for(int i=0; i<M; ++i)
+//     {
+//         for(int j=0; j<N; ++j)
+//         {
+//             if( j%5 == 0 ) { std::cout << "\n";
+// }
+//             std::cout << *(matrixA+i*N+j) << " ";
+//         }
+//         std::cout << "\n";
+//     }
+//     std::cout << std::endl;
+// }
+
+
+// template <typename TK>
+// void printMatrix_vector(int M, int N, const std::vector<TK>& matrixA, std::string nameA)
+// {
+//     std::cout << "\n" << nameA << ": \n";
+//     for(int i=0; i<M; ++i)
+//     {
+//         for(int j=0; j<N; ++j)
+//         {
+//             if( j%5 == 0 ) { std::cout << "\n";
+// }
+//             std::cout << matrixA[i*N+j] << " ";
+//         }
+//         std::cout << "\n\n";
+//     }
+//     std::cout << std::endl;
+// }
 
 
 // now support XC_func_rdmft = "hf", "muller", "power", "pbe", "pbe0". "wp22" and "cwp22" is realizing.
@@ -101,15 +101,15 @@ void set_zero_vector(std::vector<TK>& HK)
 }
 
 
-template <typename TK>
-void set_zero_psi(psi::Psi<TK>& wfc)
-{
-    TK* pwfc_in = &wfc(0, 0, 0);
-#ifdef _OPENMP
-    #pragma omp parallel for schedule(static, 1024)
-#endif
-    for(int i=0; i<wfc.size(); ++i) pwfc_in[i] = 0.0;
-}
+// template <typename TK>
+// void set_zero_psi(psi::Psi<TK>& wfc)
+// {
+//     TK* pwfc_in = &wfc(0, 0, 0);
+// #ifdef _OPENMP
+//     #pragma omp parallel for schedule(static, 1024)
+// #endif
+//     for(int i=0; i<wfc.size(); ++i) pwfc_in[i] = 0.0;
+// }
 
 
 template <typename TK>