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change ucell in lcaodft/force_stress.cpp
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2 files changed

+5
-5
lines changed

2 files changed

+5
-5
lines changed

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
3535
const bool isstress,
3636
const bool istestf,
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const bool istests,
38-
const UnitCell& ucell,
38+
UnitCell& ucell,
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Parallel_Orbitals& pv,
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const elecstate::ElecState* pelec,
4141
const psi::Psi<T>* psi,
@@ -851,7 +851,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
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852852
// local pseudopotential, ewald, core correction, scc terms in force
853853
template <typename T>
854-
void Force_Stress_LCAO<T>::calForcePwPart(const UnitCell& ucell,
854+
void Force_Stress_LCAO<T>::calForcePwPart(UnitCell& ucell,
855855
ModuleBase::matrix& fvl_dvl,
856856
ModuleBase::matrix& fewalds,
857857
ModuleBase::matrix& fcc,
@@ -878,7 +878,7 @@ void Force_Stress_LCAO<T>::calForcePwPart(const UnitCell& ucell,
878878
//--------------------------------------------------------
879879
// force due to core correlation.
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//--------------------------------------------------------
881-
f_pw.cal_force_cc(fcc, rhopw, chr, nlpp.numeric, GlobalC::ucell);
881+
f_pw.cal_force_cc(fcc, rhopw, chr, nlpp.numeric, ucell);
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//--------------------------------------------------------
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// force due to self-consistent charge.
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//--------------------------------------------------------

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ class Force_Stress_LCAO
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const bool isstress,
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const bool istestf,
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const bool istests,
36-
const UnitCell& ucell,
36+
UnitCell& ucell,
3737
Parallel_Orbitals& pv,
3838
const elecstate::ElecState* pelec,
3939
const psi::Psi<T>* psi,
@@ -64,7 +64,7 @@ class Force_Stress_LCAO
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ModuleBase::matrix& fcs,
6565
ModuleSymmetry::Symmetry* symm);
6666

67-
void calForcePwPart(const UnitCell& ucell,
67+
void calForcePwPart(UnitCell& ucell,
6868
ModuleBase::matrix& fvl_dvl,
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ModuleBase::matrix& fewalds,
7070
ModuleBase::matrix& fcc,

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