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ESROAMERESROAMER
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‎source/module_lr/lr_spectrum.h‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@
55
#include "source_estate/module_dm/density_matrix.h"
66
#include "module_lr/utils/lr_util.h"
77
#include "source_basis/module_nao/two_center_bundle.h"
8-
#include "module_hamilt_lcao/module_tddft/velocity_op.h"
8+
#include "source_lcao/module_tddft/velocity_op.h"
99
namespace LR
1010
{
1111
template<typename T>

‎source/source_esolver/esolver_ks_lcao_tddft.cpp‎

Lines changed: 11 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,12 @@
11
#include "esolver_ks_lcao_tddft.h"
22

3-
#include "module_io/cal_r_overlap_R.h"
4-
#include "module_io/dipole_io.h"
5-
#include "module_io/td_current_io.h"
6-
#include "module_io/read_wfc_nao.h"
7-
#include "module_io/write_HS.h"
8-
#include "module_io/write_HS_R.h"
9-
#include "module_io/output_log.h"
3+
#include "source_io/cal_r_overlap_R.h"
4+
#include "source_io/dipole_io.h"
5+
#include "source_io/td_current_io.h"
6+
#include "source_io/read_wfc_nao.h"
7+
#include "source_io/write_HS.h"
8+
#include "source_io/write_HS_R.h"
9+
#include "source_io/output_log.h"
1010
#include "source_estate/elecstate_tools.h"
1111

1212
//--------------temporary----------------------------
@@ -19,21 +19,21 @@
1919
#include "source_estate/module_dm/cal_edm_tddft.h"
2020
#include "source_estate/module_dm/density_matrix.h"
2121
#include "source_estate/occupy.h"
22-
#include "module_hamilt_lcao/module_tddft/evolve_elec.h"
22+
#include "source_lcao/module_tddft/evolve_elec.h"
2323
#include "source_pw/hamilt_pwdft/global.h"
24-
#include "module_io/print_info.h"
24+
#include "source_io/print_info.h"
2525

2626
//-----HSolver ElecState Hamilt--------
2727
#include "source_estate/cal_ux.h"
2828
#include "source_estate/elecstate_lcao.h"
29-
#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
29+
#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h"
3030
#include "source_hsolver/hsolver_lcao.h"
3131
#include "module_parameter/parameter.h"
3232
#include "source_psi/psi.h"
3333
#include "source_estate/module_pot/H_TDDFT_pw.h"
3434

3535
//-----force& stress-------------------
36-
#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h"
36+
#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h"
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3838
//---------------------------------------------------
3939

‎source/source_esolver/esolver_ks_lcao_tddft.h‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -5,8 +5,8 @@
55
#include "source_base/scalapack_connector.h" // Cpxgemr2d
66
#include "source_lcao/hamilt_lcaodft/record_adj.h"
77
#include "source_psi/psi.h"
8-
#include "module_hamilt_lcao/module_tddft/velocity_op.h"
9-
#include "module_hamilt_lcao/module_tddft/td_info.h"
8+
#include "source_lcao/module_tddft/velocity_op.h"
9+
#include "source_lcao/module_tddft/td_info.h"
1010

1111
namespace ModuleESolver
1212
{

‎source/source_io/cal_r_overlap_R.h‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -11,9 +11,9 @@
1111
#include "source_basis/module_ao/parallel_orbitals.h"
1212
#include "source_cell/module_neighbor/sltk_grid_driver.h"
1313
#include "source_cell/unitcell.h"
14-
#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h"
15-
#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h"
16-
#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb.h"
14+
#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h"
15+
#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h"
16+
#include "source_lcao/hamilt_lcaodft/center2_orb.h"
1717
#include "single_R_io.h"
1818

1919
#include <map>

‎source/source_io/input_conv.cpp‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
1-
#include "module_io/input_conv.h"
1+
#include "source_io/input_conv.h"
22

33
#include "source_base/global_function.h"
44
#include "source_base/global_variable.h"
@@ -7,24 +7,24 @@
77
#include "source_estate/occupy.h"
88
#include "source_hamilt/module_surchem/surchem.h"
99
#include "source_pw/hamilt_pwdft/global.h"
10-
#include "module_io/berryphase.h"
10+
#include "source_io/berryphase.h"
1111
#include "module_parameter/parameter.h"
12-
#include "module_relax/ions_move_basic.h"
13-
#include "module_relax/lattice_change_basic.h"
12+
#include "source_relax/ions_move_basic.h"
13+
#include "source_relax/lattice_change_basic.h"
1414

1515
#include <algorithm>
1616

1717
#ifdef __EXX
1818
#include "module_ri/exx_abfs-jle.h"
1919
#endif
2020

21-
#include "module_hamilt_lcao/module_dftu/dftu.h"
21+
#include "source_lcao/module_dftu/dftu.h"
2222
#ifdef __LCAO
2323
#include "source_basis/module_ao/ORB_read.h"
2424
#include "source_estate/module_pot/H_TDDFT_pw.h"
25-
#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h"
26-
#include "module_hamilt_lcao/module_tddft/evolve_elec.h"
27-
#include "module_hamilt_lcao/module_tddft/td_info.h"
25+
#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h"
26+
#include "source_lcao/module_tddft/evolve_elec.h"
27+
#include "source_lcao/module_tddft/td_info.h"
2828
#endif
2929
#ifdef __PEXSI
3030
#include "source_hsolver/module_pexsi/pexsi_solver.h"
@@ -41,7 +41,7 @@
4141
#include "source_estate/module_pot/gatefield.h"
4242
#include "source_hsolver/hsolver_lcao.h"
4343
#include "source_hsolver/hsolver_pw.h"
44-
#include "module_md/md_func.h"
44+
#include "source_md/md_func.h"
4545

4646
#ifdef __LCAO
4747
std::vector<double> Input_Conv::convert_units(std::string params, double c) {

‎source/source_io/read_wfc_nao.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -2,11 +2,11 @@
22

33
#include "source_base/parallel_common.h"
44
#include "source_base/timer.h"
5-
#include "module_io/write_wfc_nao.h"
5+
#include "source_io/write_wfc_nao.h"
66

77
#include "write_wfc_nao.h"
88
#include "source_base/scalapack_connector.h"
9-
#include "module_io/filename.h"
9+
#include "source_io/filename.h"
1010

1111
void ModuleIO::read_wfc_nao_one_data(std::ifstream& ifs, double& data)
1212
{

‎source/source_io/read_wfc_nao.h‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -44,6 +44,7 @@ bool read_wfc_nao(
4444
const std::vector<int> &ik2iktot,
4545
const int nkstot,
4646
const int nspin,
47+
const int nstep = -1,
4748
const int skip_band = 0);
4849

4950
} // namespace ModuleIO

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