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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,102 @@ | ||
| #include "FORCE.h" | ||
| #include "module_elecstate/module_dm/cal_dm_psi.h" | ||
| #include "module_base/memory.h" | ||
| template<> | ||
| elecstate::DensityMatrix<double, double> Force_LCAO<double>::cal_edm(const elecstate::ElecState* pelec, | ||
| const psi::Psi<double>& psi, | ||
| const elecstate::DensityMatrix<double, double>& dm, | ||
| const K_Vectors& kv, | ||
| const Parallel_Orbitals& pv, | ||
| const int& nspin, | ||
| const int& nbands, | ||
| const UnitCell& ucell, | ||
| Record_adj& ra) const | ||
| { | ||
| ModuleBase::matrix wg_ekb; | ||
| wg_ekb.create(nspin, nbands); | ||
|
|
||
| for(int is=0; is<nspin; is++) | ||
| { | ||
| for(int ib=0; ib<nbands; ib++) | ||
| { | ||
| wg_ekb(is,ib) = pelec->wg(is,ib) * pelec->ekb(is, ib); | ||
| } | ||
| } | ||
|
|
||
| // construct a DensityMatrix for Gamma-Only | ||
| elecstate::DensityMatrix<double, double> edm(&pv, nspin); | ||
|
|
||
| #ifdef __PEXSI | ||
| if (GlobalV::KS_SOLVER == "pexsi") | ||
| { | ||
| auto pes = dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec); | ||
| for (int ik = 0; ik < nspin; ik++) | ||
| { | ||
| edm.set_DMK_pointer(ik, pes->get_DM()->pexsi_EDM[ik]); | ||
| } | ||
|
|
||
| } | ||
| else | ||
| #endif | ||
| { | ||
| elecstate::cal_dm_psi(edm.get_paraV_pointer(), wg_ekb, psi, edm); | ||
| } | ||
| return edm; | ||
| } | ||
|
|
||
| template<> | ||
| elecstate::DensityMatrix<std::complex<double>, double> Force_LCAO<std::complex<double>>::cal_edm(const elecstate::ElecState* pelec, | ||
| const psi::Psi<std::complex<double>>& psi, | ||
| const elecstate::DensityMatrix<std::complex<double>, double>& dm, | ||
| const K_Vectors& kv, | ||
| const Parallel_Orbitals& pv, | ||
| const int& nspin, | ||
| const int& nbands, | ||
| const UnitCell& ucell, | ||
| Record_adj& ra) const | ||
| { | ||
|
|
||
| // construct a DensityMatrix object | ||
| elecstate::DensityMatrix<std::complex<double>, double> edm(&kv, &pv, nspin); | ||
|
|
||
| //-------------------------------------------- | ||
| // calculate the energy density matrix here. | ||
| //-------------------------------------------- | ||
|
|
||
| ModuleBase::matrix wg_ekb; | ||
| wg_ekb.create(kv.get_nks(), nbands); | ||
| ModuleBase::Memory::record("Force::wg_ekb", sizeof(double) * kv.get_nks() * nbands); | ||
| #ifdef _OPENMP | ||
| #pragma omp parallel for collapse(2) schedule(static, 1024) | ||
| #endif | ||
| for (int ik = 0; ik < kv.get_nks(); ik++) | ||
| { | ||
| for (int ib = 0; ib < nbands; ib++) | ||
| { | ||
| wg_ekb(ik, ib) = pelec->wg(ik, ib) * pelec->ekb(ik, ib); | ||
| } | ||
| } | ||
|
|
||
| // use the original formula (Hamiltonian matrix) to calculate energy density matrix | ||
| if (dm.EDMK.size()) | ||
| { | ||
| #ifdef _OPENMP | ||
| #pragma omp parallel for schedule(static) | ||
| #endif | ||
| for (int ik = 0; ik < kv.get_nks(); ++ik) | ||
| { | ||
| edm.set_DMK_pointer(ik, dm.EDMK[ik].c); | ||
| } | ||
| } | ||
| else | ||
| { | ||
| // cal_dm_psi | ||
| elecstate::cal_dm_psi(edm.get_paraV_pointer(), wg_ekb, psi, edm); | ||
| } | ||
|
|
||
| // cal_dm_2d | ||
| edm.init_DMR(ra, &ucell); | ||
| edm.cal_DMR(); | ||
| edm.sum_DMR_spin(); | ||
| return edm; | ||
| } |
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