Skip to content

Commit 757875a

Browse files
authored
Update FORCE_STRESS.cpp
1 parent 23f6e19 commit 757875a

File tree

1 file changed

+3
-8
lines changed

1 file changed

+3
-8
lines changed

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

Lines changed: 3 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -500,21 +500,16 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
500500
if (PARAM.inp.deepks_out_labels) // not parallelized yet
501501
{
502502
const std::string file_ftot = PARAM.globalv.global_out_dir + "deepks_ftot.npy";
503-
LCAO_deepks_io::save_npy_f(fcs, file_ftot, ucell.nat,
504-
GlobalV::MY_RANK); // Ry/Bohr, F_tot
503+
LCAO_deepks_io::save_npy_f(fcs, file_ftot, GlobalV::MY_RANK); // Ry/Bohr, F_tot
505504

506505
const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
507506
if (PARAM.inp.deepks_scf)
508507
{
509-
LCAO_deepks_io::save_npy_f(fcs - fvnl_dalpha,
510-
file_fbase,
511-
ucell.nat,
512-
GlobalV::MY_RANK); // Ry/Bohr, F_base
508+
LCAO_deepks_io::save_npy_f(fcs - fvnl_dalpha, file_fbase, GlobalV::MY_RANK); // Ry/Bohr, F_base
513509
}
514510
else
515511
{
516-
LCAO_deepks_io::save_npy_f(fcs, file_fbase, ucell.nat,
517-
GlobalV::MY_RANK); // no scf, F_base=F_tot
512+
LCAO_deepks_io::save_npy_f(fcs, file_fbase, GlobalV::MY_RANK); // no scf, F_base=F_tot
518513
}
519514
}
520515
#endif

0 commit comments

Comments
 (0)