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Fix: Fix the memory leak in integrated test case 919_OF_out_elf #5211

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Merged
merged 3 commits into from
Oct 10, 2024
Merged

Fix: Fix the memory leak in integrated test case 919_OF_out_elf #5211

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f6507ac
Fix: Fix the memory leak caused by tau_vW
sunliang98 Oct 9, 2024
55b1830
Fix the file name of spin polarised ELF
sunliang98 Oct 9, 2024
f3ed509
Merge branch 'develop' into elf
sunliang98 Oct 9, 2024
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8 changes: 4 additions & 4 deletions source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -129,9 +129,9 @@ void KEDF_vW::tau_vw(const double* const* prho, ModulePW::PW_Basis* pw_rho, doub
{
std::vector<std::vector<double>> nabla_rho(3, std::vector<double>(pw_rho->nrxx, 0.));

std::complex<double> *recip_rho = new std::complex<double>[pw_rho->npw];
std::complex<double> *recip_nabla_rho = new std::complex<double>[pw_rho->npw];
pw_rho->real2recip(prho[is], recip_rho);
std::vector<std::complex<double>> recip_rho(pw_rho->npw, 0.);
std::vector<std::complex<double>> recip_nabla_rho(pw_rho->npw, 0.);
pw_rho->real2recip(prho[is], recip_rho.data());

std::complex<double> img(0.0, 1.0);
for (int j = 0; j < 3; ++j)
Expand All @@ -141,7 +141,7 @@ void KEDF_vW::tau_vw(const double* const* prho, ModulePW::PW_Basis* pw_rho, doub
recip_nabla_rho[ip] = img * pw_rho->gcar[ip][j] * recip_rho[ip] * pw_rho->tpiba;
}

pw_rho->recip2real(recip_nabla_rho, nabla_rho[j].data());
pw_rho->recip2real(recip_nabla_rho.data(), nabla_rho[j].data());

for (int ir = 0; ir < pw_rho->nrxx; ++ir)
{
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4 changes: 2 additions & 2 deletions source/module_io/write_elf.cpp
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Expand Up @@ -69,7 +69,7 @@ void write_elf(
}

// 3) calculate the enhancement factor F = (tau_KS - tau_vw) / tau_TF, and then ELF = 1 / (1 + F^2)
double eps = 1.0e-5; // suppress the numerical instability in LCAO
double eps = 1.0e-5; // suppress the numerical instability in LCAO (Ref: Acta Phys. -Chim. Sin. 2011, 27(12), 2786-2792. doi: 10.3866/PKU.WHXB20112786)
for (int is = 0; is < nspin; ++is)
{
for (int ir = 0; ir < rho_basis->nrxx; ++ir)
Expand Down Expand Up @@ -112,7 +112,7 @@ void write_elf(
{
for (int is = 0; is < nspin; ++is)
{
std::string fn_temp = out_dir + "/ELF_SPIN" + std::to_string(is) + ".cube";
std::string fn_temp = out_dir + "/ELF_SPIN" + std::to_string(is + 1) + ".cube";
int ispin = is + 1;

ModuleIO::write_cube(
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