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fix some errors
1 parent c3da085 commit d5c0bd2

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3 files changed

+13
-8
lines changed

3 files changed

+13
-8
lines changed

source/module_esolver/esolver_ks.cpp

Lines changed: 3 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,5 @@
11
#include "esolver_ks.h"
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3-
#include <ctime>
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#include <iostream>
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#ifdef __MPI
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#include <mpi.h>
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#else
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#include <chrono>
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#endif
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#include "module_base/timer.h"
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#include "module_cell/cal_atoms_info.h"
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#include "module_io/json_output/init_info.h"
@@ -15,6 +8,9 @@
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#include "module_io/print_info.h"
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#include "module_io/write_istate_info.h"
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#include "module_parameter/parameter.h"
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#include <ctime>
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#include <iostream>
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//--------------Temporary----------------
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#include "module_base/global_variable.h"
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#include "module_hamilt_lcao/module_dftu/dftu.h"

source/module_esolver/esolver_ks.h

Lines changed: 9 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,11 @@
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#include "module_io/cal_test.h"
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#include "module_psi/psi.h"
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13+
#ifdef __MPI
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#include <mpi.h>
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#else
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#include <chrono>
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#endif
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#include <cstring>
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#include <fstream>
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namespace ModuleESolver
@@ -68,7 +73,11 @@ class ESolver_KS : public ESolver_FP
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std::string basisname; // PW or LCAO
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double esolver_KS_ne = 0.0;
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bool oscillate_esolver = false; // whether esolver is oscillated
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#ifdef __MPI
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double iter_time; // the start time of scf iteration
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#else
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std::chrono::system_clock::time_point iter_time;
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#endif
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double diag_ethr; // the threshold for diagonalization
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double scf_thr; // scf density threshold
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double scf_ene_thr; // scf energy threshold

source/module_esolver/esolver_ks_pw.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -306,7 +306,7 @@ template <typename T, typename Device>
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void ESolver_KS_PW<T, Device>::iter_init(const int istep, const int iter)
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{
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// call iter_init() of ESolver_KS
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ESolver_KS<T>::iter_init(istep, iter);
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ESolver_KS<T, Device>::iter_init(istep, iter);
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if (iter == 1)
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{

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