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Fix: stress error with nscf #6556

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Merged
dyzheng merged 1 commit into from
Oct 9, 2025
Merged

Fix: stress error with nscf #6556

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3 changes: 2 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -236,6 +236,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
PulayForceStress::cal_pulay_fs(ftvnl_dphi, stvnl_dphi, *dm, ucell, pv, dHx, dHxy, isforce, isstress);

// vl_dphi
bool reset_dm_to_gint = PARAM.inp.calculation != "nscf" ? false : true;
PulayForceStress::cal_pulay_fs(fvl_dphi,
svl_dphi,
*dm,
Expand All @@ -244,7 +245,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
gint,
isforce,
isstress,
false /*reset dm to gint*/);
reset_dm_to_gint);

#ifdef __DEEPKS
const std::vector<std::vector<double>>& dm_gamma = dm->get_DMK_vector();
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3 changes: 2 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -331,6 +331,7 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,

// doing on the real space grid.
// vl_dphi
bool reset_dm_to_gint = PARAM.inp.calculation != "nscf" ? false : true;
PulayForceStress::cal_pulay_fs(fvl_dphi,
svl_dphi,
*dm,
Expand All @@ -339,7 +340,7 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
gint,
isforce,
isstress,
false /*reset dm to gint*/);
reset_dm_to_gint /*reset dm to gint*/);

#ifdef __DEEPKS
if (PARAM.inp.deepks_scf)
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