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85 changes: 52 additions & 33 deletions
85
source/module_beyonddft/operator_casida/operatorA_hxc.hpp
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,56 +1,75 @@ | ||
| #pragma once | ||
| #include "operatorA_hxc.h" | ||
| #include <vector> | ||
| #include "module_base/blas_connector.h" | ||
| #include "utils/lr_util.h" | ||
|
|
||
| #include "module_beyonddft/utils/lr_util.h" | ||
| #include "module_hamilt_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h" | ||
| #include "module_beyonddft/density/dm_trans.h" | ||
| #include "module_beyonddft/AX/AX.h" | ||
| namespace hamilt | ||
| { | ||
| // for double | ||
| template<typename T, typename Device> | ||
| void OperatorA_Hxc<T, Device>::act() const | ||
| template<typename FPTYPE, typename Device> | ||
| psi::Psi<FPTYPE> OperatorA_Hxc<FPTYPE, Device>::act(const psi::Psi<FPTYPE>& psi_in) const | ||
| { | ||
| auto block2grid = [](std::vector<ModuleBase::matrix> block, double*** grid)->void {}; | ||
| // gamma-only now | ||
| // 1. transition density matrix | ||
| std::vector<ModuleBase::matrix> dm_trans_2d = cal_dm_trans_blas(*px, *pc); | ||
| double*** dm_trans_grid = LR_Util::new_p3(nspin, naos_local_grid, naos_local_grid); | ||
| block2grid(dm_trans_2d, dm_trans_grid); | ||
| // multi-k needs k-to-R FT | ||
| #ifdef __MPI | ||
| std::vector<container::Tensor> dm_trans_2d = cal_dm_trans_pblas(psi_in, *pX, *psi_ks, *pc, naos, nocc, nvirt, *pmat); | ||
| #else | ||
| std::vector<container::Tensor> dm_trans_2d = cal_dm_trans_blas(*pX, *pc); | ||
| #endif | ||
| double*** dm_trans_grid; | ||
| LR_Util::new_p3(dm_trans_grid, nsk, gridt->lgd, gridt->lgd); | ||
| //2d block to grid | ||
| DMgamma_2dtoGrid dm2g; | ||
| #ifdef __MPI | ||
| dm2g.setAlltoallvParameter(pmat->comm_2D, naos, pmat->blacs_ctxt, pmat->nb, gridt->lgd, gridt->trace_lo); | ||
| #endif | ||
| dm2g.cal_dk_gamma_from_2D(LR_Util::ten2mat_double(dm_trans_2d), dm_trans_grid, nsk, naos, gridt->lgd, GlobalV::ofs_running); | ||
|
|
||
| // 2. transition electron density | ||
| double** rho_trans = LR_Util::new_p2(nspin, this->gint_g->nbxx); // is nbxx local grid num ? | ||
| double** rho_trans; | ||
| LR_Util::new_p2(rho_trans, nsk, this->pot->nrxx); | ||
| Gint_inout inout_rho(dm_trans_grid, rho_trans, Gint_Tools::job_type::rho); | ||
| this->gint_g->cal_gint(&inout_rho); | ||
| this->gg->cal_gint(&inout_rho); | ||
|
|
||
| // 3. v_hxc = f_hxc * rho_trans | ||
| this->pot->update_from_charge(rho_trans, GlobalC::ucell); | ||
| ModuleBase::matrix vr_hxc(nsk, this->pot->nrxx); //grid | ||
| this->pot->cal_v_eff(rho_trans, &GlobalC::ucell, vr_hxc); | ||
|
|
||
| // 4. V^{Hxc}_{\mu,\nu}=\int{dr} \phi_\mu(r) v_{Hxc}(r) \phi_\mu(r) | ||
| // loop for nspin, or use current spin (how?) | ||
| // results are stored in gint_g->pvpR_grid(gamma_only) | ||
| // loop for nsk, or use current spin (how?) | ||
| // results are stored in gg->pvpR_grid(gamma_only) | ||
| // or gint_k->pvpR_reduced(multi_k) | ||
|
|
||
| std::vector<ModuleBase::matrix> v_hxc_local(nspin); // 2D local matrix) | ||
| for (int is = 0;is < this->nspin;++is) | ||
| std::vector<ModuleBase::matrix> v_hxc_2d(nsk); | ||
| this->gg->init_pvpR_grid(gridt->lgd); | ||
| auto setter = [this](const int& iw1_all, const int& iw2_all, const double& v, double* out) { | ||
| const int ir = this->pmat->global2local_row(iw1_all); | ||
| const int ic = this->pmat->global2local_col(iw2_all); | ||
| out[ic * this->pmat->nrow + ir] += v; | ||
| }; | ||
| for (int is = 0;is < this->nsk;++is) | ||
| { | ||
| const double* v1_hxc_grid = this->pot->get_effective_v(is); | ||
| Gint_intout inout_vlocal(v1_hxc_grid, is, Gint_Tools::job_type::vlocal); | ||
| // this->gint_g->cal_gint(&inout); | ||
| bool new_e_iteration = false; // what is this? | ||
| this->gint_g->cal_vlocal(&inout_vlocal, new_e_iteration); | ||
|
|
||
| // grid-to-2d needs refactor ! | ||
| v_hxc_2d[is].create(naos_local_row, naos_local_col); | ||
| //LR_Util::grid2block(this->px, this->pc, this->gint_g->pvpR_grid, v_hxc_local.c); | ||
| ModuleBase::GlobalFunc::ZEROS(this->gg->get_pvpR_grid(), gridt->lgd * gridt->lgd); | ||
| double* vr_hxc_is = &vr_hxc.c[is * this->pot->nrxx]; //current spin | ||
| Gint_inout inout_vlocal(vr_hxc_is, Gint_Tools::job_type::vlocal); | ||
| this->gg->cal_gint(&inout_vlocal); | ||
| v_hxc_2d[is].create(pmat->get_col_size(), pmat->get_row_size()); | ||
| this->gg->vl_grid_to_2D(this->gg->get_pvpR_grid(), *pmat, this->gridt->lgd, (is == 0), v_hxc_2d[is].c, setter); | ||
| } | ||
| this->gg->delete_pvpR_grid(); | ||
|
|
||
| // clear useless matrices | ||
| LR_Util::delete_p3(dm_trans_grid, nsk, gridt->lgd); | ||
| LR_Util::delete_p2(rho_trans, nsk); | ||
|
|
||
| // 5. [AX]^{Hxc}_{ai}=\sum_{\mu,\nu}c^*_{a,\mu,}V^{Hxc}_{\mu,\nu}c_{\nu,i} | ||
| // use 2 pzgemms | ||
| this->cal_AX_cVc(v_hxc_2d, this->px); | ||
| // result is in which "psi" ? X？ | ||
|
|
||
| // final clear | ||
| LR_Util::delete_p3(dm_trans_grid); | ||
| LR_Util::delete_p2(rho_trans); | ||
| return; | ||
| #ifdef __MPI | ||
| return cal_AX_pblas(LR_Util::mat2ten_double(v_hxc_2d), *this->pmat, *this->psi_ks, *this->pc, naos, nocc, nvirt, *this->pX); | ||
| #else | ||
| return cal_AX_blas(LR_Util::mat2ten_double(v_hxc_2d), *this->psi_ks, nocc); | ||
| #endif | ||
| } | ||
| } |
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