revert some incorrect changes

dzzz2001 · Jan 18, 2025 · 7cfd5ef · 7cfd5ef
1 parent f20de93
commit 7cfd5ef
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Showing 8 changed files with 10 additions and 43 deletions.
diff --git a/.gitignore b/.gitignore
@@ -23,9 +23,3 @@ time.json
 __pycache__
 abacus.json
 *.npy
-r0*/*
-tests/*
-TD*/*
-cmake/*
-*.nsys-rep
-*.sh
diff --git a/deps/LibComm b/deps/LibComm
diff --git a/deps/LibRI b/deps/LibRI
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -40,7 +40,6 @@
 #include "operator_lcao/td_nonlocal_lcao.h"
 #include "operator_lcao/veff_lcao.h"
 
-#include <memory>
 namespace hamilt
 {
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
@@ -21,7 +21,6 @@
 #ifdef __EXX
 #include "module_ri/Exx_LRI.h"
 #endif
-#include <memory>
 namespace hamilt
 {
 

diff --git a/source/module_hamilt_lcao/module_gint/new_gint/gint_helper.h b/source/module_hamilt_lcao/module_gint/new_gint/gint_helper.h
@@ -60,27 +60,4 @@ inline int floor_div(const int a, const int b)
 inline int ceil_div(const int a, const int b)
 {
     return a / b + (a % b != 0 && (a ^ b) > 0); 
-};
-
-// for debug
-#include <iostream>
-#include <fstream>
-#include <string>
-
-template <typename T>
-void writeArrayToFile(T* array, int n, const std::string& filename) {
-    std::ofstream outFile(filename);
-
-    if (!outFile.is_open()) {
-        std::cerr << "can't open file: " << filename << std::endl;
-        return;
-    }
-
-    for (int i = 0; i < n; ++i) {
-        outFile <<array[i] << std::endl;
-    }
-
-    outFile.close();
-
-    std::cout << "successfully write data to: " << filename << std::endl;
-}
+};
diff --git a/source/module_io/write_eband_terms.hpp b/source/module_io/write_eband_terms.hpp
@@ -89,12 +89,12 @@ void write_eband_terms(const int nspin,
             hamilt::HContainer<TR> v_pp_local_R_ao(pv);
             if_gamma_fix(v_pp_local_R_ao);
             std::vector<std::vector<double>> e_orb_pp_local;
-            // hamilt::Veff<hamilt::OperatorLCAO<TK, TR>> v_pp_local_op(gint, &v_pp_local_k_ao, kv.kvec_d, &pot_local, &v_pp_local_R_ao, &ucell, orb_cutoff, &gd, nspin);
-            // v_pp_local_op.contributeHR();
+            hamilt::Veff<hamilt::OperatorLCAO<TK, TR>> v_pp_local_op(gint, &v_pp_local_k_ao, kv.kvec_d, &pot_local, &v_pp_local_R_ao, &ucell, orb_cutoff, &gd, nspin);
+            v_pp_local_op.contributeHR();
             for (int ik = 0;ik < kv.get_nks();++ik)
             {
                 v_pp_local_k_ao.set_zero_hk();
-                // dynamic_cast<hamilt::OperatorLCAO<TK, TR>*>(&v_pp_local_op)->contributeHk(ik);
+                dynamic_cast<hamilt::OperatorLCAO<TK, TR>*>(&v_pp_local_op)->contributeHk(ik);
                 e_orb_pp_local.emplace_back(orbital_energy(ik, nbands,
                     cVc(v_pp_local_k_ao.get_hk(), &psi(ik, 0, 0), nbasis, nbands, *pv, p2d), p2d));
             }
@@ -143,9 +143,9 @@ void write_eband_terms(const int nspin,
             std::vector<hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>*> v_hartree_op(nspin0);
             for (int is = 0; is < nspin0; ++is)
             {
-                // v_hartree_op[is] = new hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>(gint,
-                //     &v_hartree_k_ao, kv.kvec_d, &pot_hartree, &v_hartree_R_ao[is], &ucell, orb_cutoff, &gd, nspin);
-                // v_hartree_op[is]->contributeHR();
+                v_hartree_op[is] = new hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>(gint,
+                    &v_hartree_k_ao, kv.kvec_d, &pot_hartree, &v_hartree_R_ao[is], &ucell, orb_cutoff, &gd, nspin);
+                v_hartree_op[is]->contributeHR();
             }
             std::vector<std::vector<double>> e_orb_hartree;
             for (int ik = 0;ik < kv.get_nks();++ik)

diff --git a/source/module_io/write_vxc.hpp b/source/module_io/write_vxc.hpp
@@ -240,10 +240,10 @@ void write_Vxc(const int nspin,
     std::vector<hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>*> vxcs_op_ao(nspin0);
     for (int is = 0; is < nspin0; ++is)
     {
-        // vxcs_op_ao[is] = new hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>(gint,
-        //     &vxc_k_ao, kv.kvec_d, potxc, &vxcs_R_ao[is], &ucell, orb_cutoff, &gd, nspin);
+        vxcs_op_ao[is] = new hamilt::Veff<hamilt::OperatorLCAO<TK, TR>>(gint,
+            &vxc_k_ao, kv.kvec_d, potxc, &vxcs_R_ao[is], &ucell, orb_cutoff, &gd, nspin);
 
-        // vxcs_op_ao[is]->contributeHR();
+        vxcs_op_ao[is]->contributeHR();
     }
     std::vector<std::vector<double>> e_orb_locxc; // orbital energy (local XC)
     std::vector<std::vector<double>> e_orb_tot;   // orbital energy (total)