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Fix: delete abacus_cmake.sh and some compile errors #3

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Merged
ESROAMER merged 7 commits into from
Nov 19, 2024
Merged

Fix: delete abacus_cmake.sh and some compile errors #3

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357c785
Refactor: add input check for TD-EXX
1041176461 Nov 18, 2024
ab423c6
Merge branch 'LC_Exx-new' of https://github.com/1041176461/abacus-dev…
1041176461 Nov 18, 2024
fb2678d
Merge pull request #12 from ESROAMER/hytd
1041176461 Nov 19, 2024
ac1bf07
Merge branch 'LC_Exx-new' into hytd
1041176461 Nov 19, 2024
67065d2
delete abacus_cmake.sh
1041176461 Nov 19, 2024
8d2313e
Fix: compile error
1041176461 Nov 19, 2024
ae660f2
Fix: delete S.zip
1041176461 Nov 19, 2024
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Binary file removed S.zip
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20 changes: 0 additions & 20 deletions abacus_cmake.sh
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6 changes: 3 additions & 3 deletions source/module_elecstate/module_dm/density_matrix.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -496,12 +496,12 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
std::cout << "ucell->lat0 " << tmp_lat0 << std::endl;
std::cout << "iat1 " << iat1 << " " << "iat2 " << iat2 << std::endl;*/
}
for (int ik = 0; ik < this->_nks; ++ik)
for (int ik = 0; ik < this->_nk; ++ik)
{
// 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]);
const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
std::complex<double> kphase = std::complex<double>(cosp, sinp);
Expand Down Expand Up @@ -678,7 +678,7 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR(const int ik)
// 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]);
const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
std::complex<double> kphase = std::complex<double>(cosp, sinp);
Expand Down
6 changes: 6 additions & 0 deletions source/module_io/read_input_item_exx_dftu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -175,6 +175,12 @@ void ReadInput::item_exx()
item.annotation = "if 1, a two-step method is employed, else it will "
"start with a GGA-Loop, and then Hybrid-Loop";
read_sync_bool(input.exx_separate_loop);
item.check_value = [](const Input_Item& item, const Parameter& para) {
if (para.input.esolver_type == "tddft" && para.input.exx_separate_loop > 0)
{
ModuleBase::WARNING_QUIT("ReadInput", "For RT-TDDFT with hybrid functionals, only exx_separate_loop=0 is supported");
}
};
this->add_item(item);
}
{
Expand Down
2 changes: 1 addition & 1 deletion source/module_io/td_current_io.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -82,7 +82,7 @@ void ModuleIO::cal_tmp_DM(elecstate::DensityMatrix<std::complex<double>, double>
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
const ModuleBase::Vector3<double> dR(r_index.x, r_index.y, r_index.z);
const double arg = (DM_real.get_kv_pointer()->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
const double arg = (DM_real.get_kvec_d()[ik] * dR) * ModuleBase::TWO_PI + arg_td;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
std::complex<double> kphase = std::complex<double>(cosp, sinp);
Expand Down