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fix: correct Fourier transform sign in k→R density matrix transform #7499

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fix: correct Fourier transform sign in k→R density matrix transform #7499

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20 changes: 10 additions & 10 deletions source/source_estate/module_dm/density_matrix.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -110,13 +110,13 @@ void DensityMatrix_Tools::cal_DMR(
for(int ik = 0; ik < dm._nk; ++ik)
{
if(ik_in >= 0 && ik_in != ik) { continue; }
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
// Inverse Fourier transform: D(R) = (1/Nk) * sum_k D(k) * exp(-i*k*R)
// See Sec. 3 of nao_lcao_force_stress_derivation.md
const ModuleBase::Vector3<double> dR(R_index[0], R_index[1], R_index[2]);
const double arg = (dm._kvec_d[ik] * dR) * ModuleBase::TWO_PI;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
kphase_vec[ik][iR] = TK(cosp, sinp);
kphase_vec[ik][iR] = TK(cosp, -sinp);
}
}

Expand Down Expand Up @@ -265,13 +265,13 @@ void DensityMatrix_Tools::cal_DMR_td(
for(int ik = 0; ik < dm._nk; ++ik)
{
if(ik_in >= 0 && ik_in != ik) { continue; }
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
// Inverse Fourier transform: D(R) = (1/Nk) * sum_k D(k) * exp(-i*k*R)
// See Sec. 3 of nao_lcao_force_stress_derivation.md
const ModuleBase::Vector3<double> dR(R_index[0], R_index[1], R_index[2]);
const double arg = (dm._kvec_d[ik] * dR) * ModuleBase::TWO_PI;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
kphase_vec[ik][iR] = TK(cosp, sinp);
kphase_vec[ik][iR] = TK(cosp, -sinp);
if(PARAM.inp.td_stype==2)
{
//phase for hybrid gauge tddft
Expand Down Expand Up @@ -422,13 +422,13 @@ void DensityMatrix_Tools::cal_DMR_full(
for(int ik = 0; ik < dm._nk; ++ik)
{
if(ik_in >= 0 && ik_in != ik) { continue; }
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
const ModuleBase::Vector3<double> dR(R_index[0], R_index[1], R_index[2]);
// Inverse Fourier transform: D(R) = (1/Nk) * sum_k D(k) * exp(-i*k*R)
// See Sec. 3 of nao_lcao_force_stress_derivation.md
const ModuleBase::Vector3<double> dR(R_index.x, R_index.y, R_index.z);
const double arg = (dm._kvec_d[ik] * dR) * ModuleBase::TWO_PI;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
kphase_vec[ik][iR] = TK(cosp, sinp);
kphase_vec[ik][iR] = TK(cosp, -sinp);
}
}

Expand Down
6 changes: 3 additions & 3 deletions source/source_lcao/module_lr/dm_trans/dmr_complex.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -43,13 +43,13 @@ namespace elecstate
for (int ik = 0; ik < this->_nk; ++ik)
{
if (ik_in >= 0 && ik_in != ik) continue;
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
// Inverse Fourier transform: D(R) = (1/Nk) * sum_k D(k) * exp(-i*k*R)
// See Sec. 3 of nao_lcao_force_stress_derivation.md
const ModuleBase::Vector3<double> dR(r_index[0], r_index[1], r_index[2]);
const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI;
double sinp = 0.0, cosp = 0.0;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
const std::complex<double> kphase = std::complex<double>(cosp, sinp);
const std::complex<double> kphase = std::complex<double>(cosp, -sinp);
// set DMR element
std::complex<double>* tmp_DMR_pointer = tmp_matrix->get_pointer();
const std::complex<double>* tmp_DMK_pointer
Expand Down
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