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Fix: DeltaSpin energy fix #7748

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Fix: DeltaSpin energy fix #7748

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a3616d2
Fix(deltaspin): enable DeltaSpin constraint energy calculation for PW…
Aug 1, 2026
21117cb
Fix(deltaspin): enable PW DeltaSpin constraint energy and update test…
Aug 1, 2026
7fff0c9
Fix(deltaspin): fix pauli_to_moment My sign convention and enable PW …
Aug 1, 2026
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9 changes: 9 additions & 0 deletions source/source_estate/elecstate_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,7 @@
#include "source_base/timer.h"
#include "source_hamilt/module_xc/xc_functional.h"
#include "source_io/module_parameter/parameter.h"
#include "source_lcao/module_deltaspin/spin_constrain.h"
#include "source_pw/module_pwdft/vnl_pw.h"

namespace elecstate {
Expand Down Expand Up @@ -56,6 +57,14 @@ ElecStatePW<T, Device>::~ElecStatePW()
delmem_complex_op()(this->wfcr_another_spin);
}

template<typename T, typename Device>
double ElecStatePW<T, Device>::get_spin_constrain_energy()
{
spinconstrain::SpinConstrain<std::complex<double>>& sc
= spinconstrain::SpinConstrain<std::complex<double>>::getScInstance();
return sc.cal_escon();
}

template<typename T, typename Device>
void ElecStatePW<T, Device>::init_rho_data()
{
Expand Down
2 changes: 2 additions & 0 deletions source/source_estate/elecstate_pw.h
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Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,8 @@ class ElecStatePW : public ElecState

virtual void cal_tau(const psi::Psi<T, Device>& psi);

double get_spin_constrain_energy() override;

//! calculate becsum for uspp
void cal_becsum(const psi::Psi<T, Device>& psi);

Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/module_deltaspin/spin_constrain.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ template <typename TK>
double SpinConstrain<TK>::cal_escon()
{
this->escon_ = 0.0;
if (!this->is_Mi_converged)
if (this->lambda_.empty() || this->Mi_.empty())
{
return this->escon_;
}
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2 changes: 1 addition & 1 deletion source/source_lcao/module_deltaspin/spin_constrain.h
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Original file line number Diff line number Diff line change
Expand Up @@ -79,7 +79,7 @@ inline ModuleBase::Vector3<double> pauli_to_moment(const std::complex<double> oc
{
return ModuleBase::Vector3<double>(
weight * (occ[1] + occ[2]).real(),
-weight * (occ[1] - occ[2]).imag(),
weight * (occ[1] - occ[2]).imag(),
weight * (occ[0] - occ[3]).real()
);
}
Expand Down
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/14_PW_DS_S4_XYZ/result.ref
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@@ -1,3 +1,3 @@
etotref -6366.562922988214
etotperatomref -3183.2814614941
totaltimeref 4.23
etotref -6369.19895097706
etotperatomref -3184.59947548853
totaltimeref 1.0
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/15_PW_DS_S4_Z/result.ref
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@@ -1,3 +1,3 @@
etotref -6366.562433916121
etotperatomref -3183.2812169581
totaltimeref 4.26
etotref -6369.198273166801
etotperatomref -3184.5991365834007
totaltimeref 1.0
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/16_PW_DS_S4_XY/result.ref
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@@ -1,3 +1,3 @@
etotref -6366.562695059035
etotperatomref -3183.2813475295
totaltimeref 4.19
etotref -6369.198274098935
etotperatomref -3184.5991370494676
totaltimeref 1.0
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/19_PW_DFTU_DS_S4_XY/result.ref
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etotref -6355.9841673819892094
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totaltimeref 5.88
etotref -6360.5554588729937677
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totaltimeref 1.0
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/21_PW_DFTU_DS_S4_Z/result.ref
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@@ -1,3 +1,3 @@
etotref -6355.9834051938123594
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totaltimeref 1.0
6 changes: 3 additions & 3 deletions tests/17_DS_DFTU/41_PW_DS_S4_Thr10_XY/result.ref
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@@ -1,3 +1,3 @@
etotref -6366.564253345298
etotperatomref -3183.2821266726
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etotref -6369.198254647004
etotperatomref -3184.599127323502
totaltimeref 1.0
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