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Fix: Include index zero in nspin=4 G=0 magnetization contributions #8146

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Fix: Include index zero in nspin=4 G=0 magnetization contributions #8146

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50 changes: 21 additions & 29 deletions source/source_estate/module_charge/chg_drho_inner.cpp
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Original file line number Diff line number Diff line change
@@ -1,15 +1,14 @@
#include "chg_drho_detail.h"
#include "chg_mix_cfg.h"
#include "source_base/global_function.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"
#include "source_basis/module_pw/pw_basis.h"

#include <cassert>
#include <functional>
#include <vector>

#include "source_basis/module_pw/pw_basis.h"
#include "source_base/global_function.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"

namespace module_charge
{
namespace detail
Expand All @@ -19,10 +18,7 @@ namespace
{

/// Coulomb-metric sum over G!=0 for a single spin channel
double coulomb_sum_single(const std::complex<double>* g1,
const std::complex<double>* g2,
const ModulePW::PW_Basis& rhopw,
const double fac)
double coulomb_sum_single(const std::complex<double>* g1, const std::complex<double>* g2, const ModulePW::PW_Basis& rhopw, const double fac)
{
const int ig0 = rhopw.ig_gge0;
double sum = 0.0;
Expand Down Expand Up @@ -71,8 +67,7 @@ double recip_rho_nspin2(const std::complex<double>* rho1,
{
continue;
}
sum += (conj(rho1[ig] + rho1[ig + npw])
* (rho2[ig] + rho2[ig + npw])).real() / rhopw.gg[ig];
sum += (conj(rho1[ig] + rho1[ig + npw]) * (rho2[ig] + rho2[ig + npw])).real() / rhopw.gg[ig];
}
sum *= fac;
if (cfg.gamma_only_pw)
Expand All @@ -84,8 +79,7 @@ double recip_rho_nspin2(const std::complex<double>* rho1,
double sum2 = 0.0;
if (ig0 >= 0)
{
sum2 += fac2 * (conj(rho1[ig0] - rho1[ig0 + npw])
* (rho2[ig0] - rho2[ig0 + npw])).real();
sum2 += fac2 * (conj(rho1[ig0] - rho1[ig0 + npw]) * (rho2[ig0] - rho2[ig0 + npw])).real();
}
double mag = 0.0;
#ifdef _OPENMP
Expand All @@ -97,8 +91,7 @@ double recip_rho_nspin2(const std::complex<double>* rho1,
{
continue;
}
mag += (conj(rho1[ig] - rho1[ig + npw])
* (rho2[ig] - rho2[ig + npw])).real();
mag += (conj(rho1[ig] - rho1[ig + npw]) * (rho2[ig] - rho2[ig + npw])).real();
}
mag *= fac2;
if (cfg.gamma_only_pw)
Expand Down Expand Up @@ -135,12 +128,12 @@ double recip_rho_nspin4_mag(const std::complex<double>* rho1,
}
sum *= fac;

// G=0 magnetization term
if (ig0 > 0)
// Taoni fix 2026-10-14
// Index zero is valid; a negative index means this rank does not own G=0.
if (ig0 >= 0)
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{
sum += fac2
* ((conj(rho1[ig0 + npw]) * rho2[ig0 + npw]).real()
+ (conj(rho1[ig0 + 2 * npw]) * rho2[ig0 + 2 * npw]).real()
* ((conj(rho1[ig0 + npw]) * rho2[ig0 + npw]).real() + (conj(rho1[ig0 + 2 * npw]) * rho2[ig0 + 2 * npw]).real()
+ (conj(rho1[ig0 + 3 * npw]) * rho2[ig0 + 3 * npw]).real());
}

Expand All @@ -160,8 +153,7 @@ double recip_rho_nspin4_mag(const std::complex<double>* rho1,
continue;
}
sum += fac3
* ((conj(rho1[ig + npw]) * rho2[ig + npw]).real()
+ (conj(rho1[ig + 2 * npw]) * rho2[ig + 2 * npw]).real()
* ((conj(rho1[ig + npw]) * rho2[ig + npw]).real() + (conj(rho1[ig + 2 * npw]) * rho2[ig + 2 * npw]).real()
+ (conj(rho1[ig + 3 * npw]) * rho2[ig + 3 * npw]).real());
}
return sum;
Expand Down Expand Up @@ -193,12 +185,12 @@ double recip_hartree_nspin4_trad(const std::complex<double>* rhog1,
}
sum *= fac;

// G=0 magnetization
if (ig0 > 0)
// Taoni fix 2026-10-14
// G=0 magnetization, including a valid local index of zero.
if (ig0 >= 0)
{
sum += fac2
* ((conj(rhog1[ig0 + npw]) * rhog2[ig0 + npw]).real()
+ (conj(rhog1[ig0 + 2 * npw]) * rhog2[ig0 + 2 * npw]).real()
* ((conj(rhog1[ig0 + npw]) * rhog2[ig0 + npw]).real() + (conj(rhog1[ig0 + 2 * npw]) * rhog2[ig0 + 2 * npw]).real()
+ (conj(rhog1[ig0 + 3 * npw]) * rhog2[ig0 + 3 * npw]).real());
}

Expand All @@ -218,8 +210,7 @@ double recip_hartree_nspin4_trad(const std::complex<double>* rhog1,
continue;
}
sum += fac3
* ((conj(rhog1[ig + npw]) * rhog2[ig + npw]).real()
+ (conj(rhog1[ig + 2 * npw]) * rhog2[ig + 2 * npw]).real()
* ((conj(rhog1[ig + npw]) * rhog2[ig + npw]).real() + (conj(rhog1[ig + 2 * npw]) * rhog2[ig + 2 * npw]).real()
+ (conj(rhog1[ig + 3 * npw]) * rhog2[ig + 3 * npw]).real());
}
return sum;
Expand Down Expand Up @@ -251,8 +242,9 @@ double recip_hartree_nspin4_angle(const std::complex<double>* rhog1,
}
sum *= fac;

// G=0 |m| term
if (ig0 > 0)
// Taoni fix 2026-10-14
// G=0 |m| term, including a valid local index of zero.
if (ig0 >= 0)
{
sum += fac2 * (conj(rhog1[ig0 + npw]) * rhog2[ig0 + npw]).real();
}
Expand Down
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