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clang-format adjustment.
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11 files changed

+521
-543
lines changed

11 files changed

+521
-543
lines changed

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -7,12 +7,12 @@
77
// new
88
#include "module_base/timer.h"
99
#include "module_cell/module_neighbor/sltk_grid_driver.h"
10+
#include "module_elecstate/elecstate_lcao.h"
1011
#include "module_elecstate/potentials/efield.h" // liuyu add 2022-05-18
1112
#include "module_elecstate/potentials/gatefield.h" // liuyu add 2022-09-13
1213
#include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10
1314
#include "module_hamilt_general/module_vdw/vdw.h"
1415
#include "module_parameter/parameter.h"
15-
#include "module_elecstate/elecstate_lcao.h"
1616
#ifdef __DEEPKS
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#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks 2021-06-03
1818
#include "module_hamilt_lcao/module_deepks/LCAO_deepks_io.h" // mohan add 2024-07-22

source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp

Lines changed: 17 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -117,7 +117,21 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
117117
torch::Tensor orbital_precalc;
118118
std::vector<torch::Tensor> gevdm;
119119
ld->cal_gevdm(nat, gevdm);
120-
DeePKS_domain::cal_orbital_precalc<TK, TH>(dm_bandgap, ld->lmaxd, ld->inlmax, nat, nks, ld->inl_l, kvec_d, ld->phialpha, gevdm, ld->inl_index, ucell, orb, *ParaV, GridD, orbital_precalc);
120+
DeePKS_domain::cal_orbital_precalc<TK, TH>(dm_bandgap,
121+
ld->lmaxd,
122+
ld->inlmax,
123+
nat,
124+
nks,
125+
ld->inl_l,
126+
kvec_d,
127+
ld->phialpha,
128+
gevdm,
129+
ld->inl_index,
130+
ucell,
131+
orb,
132+
*ParaV,
133+
GridD,
134+
orbital_precalc);
121135
DeePKS_domain::cal_o_delta<TK, TH>(dm_bandgap, *h_delta, o_delta, *ParaV, nks);
122136

123137
// save obase and orbital_precalc
@@ -139,8 +153,8 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
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{
140154
const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy";
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LCAO_deepks_io::save_npy_o(o_tot, file_obase, nks, my_rank); // no scf, o_tot=o_base
142-
} // end deepks_scf == 0
143-
} // end bandgap label
156+
} // end deepks_scf == 0
157+
} // end bandgap label
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145159
// save H(R) matrix
146160
if (true) // should be modified later!

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