diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 51c670dca8..d1f07e4b0c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -200,6 +200,7 @@ OBJS_DEEPKS=LCAO_deepks.o\ deepks_descriptor.o\ deepks_force.o\ deepks_fpre.o\ + deepks_iterate.o\ deepks_spre.o\ deepks_orbital.o\ deepks_orbpre.o\ diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 3f21c2e33b..665a4fbde5 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -211,7 +211,7 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa #ifdef __DEEPKS // 10) initialize deepks - LCAO_domain::DeePKS_init(ucell, pv, this->kv.get_nks(), orb_, this->ld); + LCAO_domain::DeePKS_init(ucell, pv, this->kv.get_nks(), orb_, this->ld, GlobalV::ofs_running); if (PARAM.inp.deepks_scf) { // load the DeePKS model from deep neural network @@ -220,6 +220,7 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa DeePKS_domain::read_pdm((PARAM.inp.init_chg == "file"), PARAM.inp.deepks_equiv, ld.init_pdm, + ucell.nat, orb_.Alpha[0].getTotal_nchi() * ucell.nat, ld.lmaxd, ld.inl_l, @@ -245,8 +246,8 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" "%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl; - std::cout << " Warning: nks (" << this->kv.get_nks() << ") is not divisible by kpar (" << PARAM.globalv.kpar_lcao - << ")." << std::endl; + std::cout << " Warning: nks (" << this->kv.get_nks() << ") is not divisible by kpar (" + << PARAM.globalv.kpar_lcao << ")." << std::endl; std::cout << " This may lead to poor load balance. It is strongly suggested to" << std::endl; std::cout << " set nks to be divisible by kpar, but if this is really what" << std::endl; std::cout << " you want, please ignore this warning." << std::endl; diff --git a/source/module_esolver/esolver_ks_lcao.h b/source/module_esolver/esolver_ks_lcao.h index 4b4a3e530d..7cc1fd2375 100644 --- a/source/module_esolver/esolver_ks_lcao.h +++ b/source/module_esolver/esolver_ks_lcao.h @@ -5,8 +5,8 @@ // for grid integration #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_info.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint.h" +#include "module_hamilt_lcao/module_gint/temp_gint/gint_info.h" #ifdef __DEEPKS #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif @@ -100,7 +100,7 @@ class ESolver_KS_LCAO : public ESolver_KS //--------------------------------------------------------------------- #ifdef __DEEPKS - LCAO_Deepks ld; + LCAO_Deepks ld; #endif #ifdef __EXX diff --git a/source/module_esolver/lcao_after_scf.cpp b/source/module_esolver/lcao_after_scf.cpp index 109bdf047f..d8284ae7ab 100644 --- a/source/module_esolver/lcao_after_scf.cpp +++ b/source/module_esolver/lcao_after_scf.cpp @@ -220,7 +220,7 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep, const if (this->psi != nullptr && (istep % PARAM.inp.out_interval == 0)) { hamilt::HamiltLCAO* p_ham_deepks = dynamic_cast*>(this->p_hamilt); - std::shared_ptr ld_shared_ptr(&ld, [](LCAO_Deepks*) {}); + std::shared_ptr> ld_shared_ptr(&ld, [](LCAO_Deepks*) {}); LCAO_Deepks_Interface deepks_interface(ld_shared_ptr); deepks_interface.out_deepks_labels(this->pelec->f_en.etot, @@ -235,7 +235,8 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep, const &(this->pv), *(this->psi), dynamic_cast*>(this->pelec)->get_DM(), - p_ham_deepks); + p_ham_deepks, + GlobalV::MY_RANK); } #endif diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h index 21dc99d758..03333ed43d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h @@ -66,7 +66,7 @@ class Force_LCAO #ifdef __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif typename TGint::type& gint, const TwoCenterBundle& two_center_bundle, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index b6ec37e6b2..fd4118f10c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -52,7 +52,7 @@ void Force_Stress_LCAO::getForceStress(UnitCell& ucell, ModulePW::PW_Basis* rhopw, surchem& solvent, #ifdef __DEEPKS - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif #ifdef __EXX Exx_LRI& exx_lri_double, @@ -838,7 +838,7 @@ void Force_Stress_LCAO::integral_part(const bool isGammaOnly, #if __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif Gint_Gamma& gint_gamma, // mohan add 2024-04-01 Gint_k& gint_k, // mohan add 2024-04-01 @@ -895,7 +895,7 @@ void Force_Stress_LCAO>::integral_part(const bool isGammaOn #if __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks>& ld, #endif Gint_Gamma& gint_gamma, Gint_k& gint_k, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h index 6de723d868..f1ba8f98b2 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h @@ -50,7 +50,7 @@ class Force_Stress_LCAO ModulePW::PW_Basis* rhopw, surchem& solvent, #ifdef __DEEPKS - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif #ifdef __EXX Exx_LRI& exx_lri_double, @@ -99,7 +99,7 @@ class Force_Stress_LCAO #if __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif Gint_Gamma& gint_gamma, Gint_k& gint_k, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index e3bbe853e3..5a48c52c73 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -190,7 +190,7 @@ void Force_LCAO::ftable(const bool isforce, #ifdef __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks& ld, #endif TGint::type& gint, const TwoCenterBundle& two_center_bundle, @@ -252,21 +252,7 @@ void Force_LCAO::ftable(const bool isforce, { const std::vector>& dm_gamma = dm->get_DMK_vector(); - // These calculations have been done in LCAO_Deepks_Interface in after_scf - // std::vector descriptor; - // DeePKS_domain::cal_descriptor(ucell.nat, ld.inlmax, ld.inl_l, ld.pdm, descriptor, ld.des_per_atom); - // DeePKS_domain::cal_edelta_gedm(ucell.nat, - // ld.lmaxd, - // ld.nmaxd, - // ld.inlmax, - // ld.des_per_atom, - // ld.inl_l, - // descriptor, - // ld.pdm, - // ld.model_deepks, - // ld.gedm, - // ld.E_delta); - + // No need to update E_delta here since it have been done in LCAO_Deepks_Interface in after_scf const int nks = 1; DeePKS_domain::cal_f_delta(dm_gamma, ucell, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index 921c8f3155..2fcd83dda6 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -284,7 +284,7 @@ void Force_LCAO>::ftable(const bool isforce, #ifdef __DEEPKS ModuleBase::matrix& fvnl_dalpha, ModuleBase::matrix& svnl_dalpha, - LCAO_Deepks& ld, + LCAO_Deepks>& ld, #endif TGint>::type& gint, const TwoCenterBundle& two_center_bundle, @@ -347,21 +347,7 @@ void Force_LCAO>::ftable(const bool isforce, { const std::vector>>& dm_k = dm->get_DMK_vector(); - // These calculations have been done in LCAO_Deepks_Interface in after_scf - // std::vector descriptor; - // DeePKS_domain::cal_descriptor(ucell.nat, ld.inlmax, ld.inl_l, ld.pdm, descriptor, ld.des_per_atom); - // DeePKS_domain::cal_edelta_gedm(ucell.nat, - // ld.lmaxd, - // ld.nmaxd, - // ld.inlmax, - // ld.des_per_atom, - // ld.inl_l, - // descriptor, - // ld.pdm, - // ld.model_deepks, - // ld.gedm, - // ld.E_delta); - + // No need to update E_delta since it have been done in LCAO_Deepks_Interface in after_scf DeePKS_domain::cal_f_delta>(dm_k, ucell, orb, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp index ec43ac6f2a..ed25d09bcf 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp @@ -8,11 +8,13 @@ namespace LCAO_domain { #ifdef __DEEPKS // It seems it is only related to DeePKS, so maybe we should move it to DeeKS_domain +template void DeePKS_init(const UnitCell& ucell, Parallel_Orbitals& pv, const int& nks, const LCAO_Orbitals& orb, - LCAO_Deepks& ld) + LCAO_Deepks& ld, + std::ofstream& ofs) { ModuleBase::TITLE("LCAO_domain", "DeePKS_init"); // preparation for DeePKS @@ -26,7 +28,7 @@ void DeePKS_init(const UnitCell& ucell, na[it] = ucell.atoms[it].na; } - ld.init(orb, ucell.nat, ucell.ntype, nks, pv, na); + ld.init(orb, ucell.nat, ucell.ntype, nks, pv, na, ofs); if (PARAM.inp.deepks_scf) { @@ -35,5 +37,19 @@ void DeePKS_init(const UnitCell& ucell, } return; } + +template void DeePKS_init(const UnitCell& ucell, + Parallel_Orbitals& pv, + const int& nks, + const LCAO_Orbitals& orb, + LCAO_Deepks& ld, + std::ofstream& ofs); + +template void DeePKS_init>(const UnitCell& ucell, + Parallel_Orbitals& pv, + const int& nks, + const LCAO_Orbitals& orb, + LCAO_Deepks>& ld, + std::ofstream& ofs); #endif } // namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h index 992c754e77..d13756460a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h @@ -175,11 +175,13 @@ void build_ST_new(ForceStressArrays& fsr, void zeros_HSR(const char& mtype, LCAO_HS_Arrays& HS_arrays); #ifdef __DEEPKS +template void DeePKS_init(const UnitCell& ucell, Parallel_Orbitals& pv, const int& nks, const LCAO_Orbitals& orb, - LCAO_Deepks& ld); + LCAO_Deepks& ld, + std::ofstream& ofs); #endif template diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index 69e90ea3b9..e5db652a05 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -83,7 +83,7 @@ HamiltLCAO::HamiltLCAO(Gint_Gamma* GG_in, elecstate::DensityMatrix* DM_in #ifdef __DEEPKS , - LCAO_Deepks* ld_in + LCAO_Deepks* ld_in #endif #ifdef __EXX , diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index b1603ac93e..a52dcda24d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -47,7 +47,7 @@ class HamiltLCAO : public Hamilt elecstate::DensityMatrix* DM_in #ifdef __DEEPKS , - LCAO_Deepks* ld_in + LCAO_Deepks* ld_in #endif #ifdef __EXX , diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp index 95c2129c31..b7d3b24c1a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp @@ -25,7 +25,7 @@ DeePKS>::DeePKS(HS_Matrix_K* hsk_in, elecstate::DensityMatrix* DM_in #ifdef __DEEPKS , - LCAO_Deepks* ld_in + LCAO_Deepks* ld_in #endif ) : OperatorLCAO(hsk_in, kvec_d_in, hR_in), DM(DM_in), ucell(ucell_in), intor_orb_alpha_(intor_orb_alpha), @@ -42,9 +42,9 @@ DeePKS>::DeePKS(HS_Matrix_K* hsk_in, template DeePKS>::~DeePKS() { - if (this->H_V_delta != nullptr) + if (this->V_delta_R != nullptr) { - delete this->H_V_delta; + delete this->V_delta_R; } } @@ -59,11 +59,11 @@ void hamilt::DeePKS>::initialize_HR(const Grid_Driv auto* paraV = this->hR->get_paraV(); // get parallel orbitals from HR // TODO: if paraV is nullptr, AtomPair can not use paraV for constructor, I will repair it in the future. - this->H_V_delta = new HContainer(paraV); + this->V_delta_R = new HContainer(paraV); if (std::is_same::value) { - // this->H_V_delta = new HContainer(paraV); - this->H_V_delta->fix_gamma(); + // this->V_delta_R = new HContainer(paraV); + this->V_delta_R->fix_gamma(); } this->adjs_all.clear(); @@ -129,7 +129,7 @@ void hamilt::DeePKS>::initialize_HR(const Grid_Driv paraV); // if (std::is_same::value) // { - this->H_V_delta->insert_pair(tmp); + this->V_delta_R->insert_pair(tmp); // } } } @@ -141,10 +141,10 @@ void hamilt::DeePKS>::initialize_HR(const Grid_Driv // allocate the memory of BaseMatrix in HR, and set the new values to zero // if (std::is_same::value) // { - this->H_V_delta->allocate(nullptr, true); - // expand hR with H_V_delta + this->V_delta_R->allocate(nullptr, true); + // expand hR with V_delta_R // update : for computational rigor, gamma-only and multi-k cases both have full size of Hamiltonian of DeePKS now - this->hR->add(*this->H_V_delta); + this->hR->add(*this->V_delta_R); this->hR->allocate(nullptr, false); // } @@ -186,32 +186,46 @@ void hamilt::DeePKS>::contributeHR() this->ld->pdm, descriptor, this->ld->des_per_atom); - DeePKS_domain::cal_edelta_gedm(this->ucell->nat, - this->ld->lmaxd, - this->ld->nmaxd, - inlmax, - this->ld->des_per_atom, - this->ld->inl_l, - descriptor, - this->ld->pdm, - this->ld->model_deepks, - this->ld->gedm, - this->ld->E_delta); - - // // recalculate the H_V_delta - // if (this->H_V_delta == nullptr) + if (PARAM.inp.deepks_equiv) + { + DeePKS_domain::cal_edelta_gedm_equiv(this->ucell->nat, + this->ld->lmaxd, + this->ld->nmaxd, + inlmax, + this->ld->des_per_atom, + this->ld->inl_l, + descriptor, + this->ld->gedm, + this->ld->E_delta, + GlobalV::MY_RANK); + } + else + { + DeePKS_domain::cal_edelta_gedm(this->ucell->nat, + inlmax, + this->ld->des_per_atom, + this->ld->inl_l, + descriptor, + this->ld->pdm, + this->ld->model_deepks, + this->ld->gedm, + this->ld->E_delta); + } + + // // recalculate the V_delta_R + // if (this->V_delta_R == nullptr) // { - // this->H_V_delta = new hamilt::HContainer>(*this->hR); + // this->V_delta_R = new hamilt::HContainer>(*this->hR); // } - this->H_V_delta->set_zero(); + this->V_delta_R->set_zero(); this->calculate_HR(); this->ld->set_hr_cal(false); ModuleBase::timer::tick("DeePKS", "contributeHR"); } - // save H_V_delta to hR - this->hR->add(*this->H_V_delta); + // save V_delta_R to hR + this->hR->add(*this->V_delta_R); #endif } @@ -275,13 +289,13 @@ template void hamilt::DeePKS>::calculate_HR() { ModuleBase::TITLE("DeePKS", "calculate_HR"); - if (this->H_V_delta->size_atom_pairs() == 0) + if (this->V_delta_R->size_atom_pairs() == 0) { return; } ModuleBase::timer::tick("DeePKS", "calculate_HR"); - const Parallel_Orbitals* paraV = this->H_V_delta->get_paraV(); + const Parallel_Orbitals* paraV = this->V_delta_R->get_paraV(); const int npol = this->ucell->get_npol(); // 1. calculate for each pair of atoms @@ -385,7 +399,7 @@ void hamilt::DeePKS>::calculate_HR() R_index2[1] - R_index1[1], R_index2[2] - R_index1[2]); hamilt::BaseMatrix* tmp - = this->H_V_delta->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2]); + = this->V_delta_R->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2]); // if not found , skip this pair of atoms if (tmp == nullptr) { @@ -475,16 +489,9 @@ void hamilt::DeePKS>::cal_HR_IJR(const double* hr_i } template -inline void get_h_delta_k(int ik, TK*& h_delta_k, LCAO_Deepks* ld_in) +inline void get_h_delta_k(int ik, TK*& h_delta_k, LCAO_Deepks* ld_in) { - if constexpr (std::is_same::value) - { - h_delta_k = ld_in->H_V_delta[ik].data(); - } - else - { - h_delta_k = ld_in->H_V_delta_k[ik].data(); - } + h_delta_k = ld_in->V_delta[ik].data(); return; } @@ -503,12 +510,12 @@ void hamilt::DeePKS>::contributeHk(int ik) if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) { const int nrow = this->hsk->get_pv()->get_row_size(); - hamilt::folding_HR(*this->H_V_delta, h_delta_k, this->kvec_d[ik], nrow, 1); + hamilt::folding_HR(*this->V_delta_R, h_delta_k, this->kvec_d[ik], nrow, 1); } else { const int ncol = this->hsk->get_pv()->get_col_size(); - hamilt::folding_HR(*this->H_V_delta, h_delta_k, this->kvec_d[ik], ncol, 0); + hamilt::folding_HR(*this->V_delta_R, h_delta_k, this->kvec_d[ik], ncol, 0); } ModuleBase::timer::tick("DeePKS", "contributeHk"); } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h index fd187b3fc5..8f2b787f28 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h @@ -41,19 +41,19 @@ class DeePKS> : public OperatorLCAO elecstate::DensityMatrix* DM_in #ifdef __DEEPKS , - LCAO_Deepks* ld_in + LCAO_Deepks* ld_in #endif - ); + ); ~DeePKS(); /** * @brief contribute the DeePKS correction to real space Hamiltonian - * this function is used for update hR and H_V_delta + * this function is used for update hR and V_delta_R */ virtual void contributeHR() override; #ifdef __DEEPKS /** - * @brief contribute the DeePKS correction for each k-point to ld.H_V_delta or ld.H_V_delta_k + * @brief contribute the DeePKS correction for each k-point to V_delta * this function is not used for update hK, but for DeePKS module * @param ik: the index of k-point */ @@ -68,7 +68,7 @@ class DeePKS> : public OperatorLCAO const Grid_Driver* gd = nullptr; - HContainer* H_V_delta = nullptr; + HContainer* V_delta_R = nullptr; // the following variable is introduced temporarily during LCAO refactoring const TwoCenterIntegrator* intor_orb_alpha_ = nullptr; @@ -76,7 +76,7 @@ class DeePKS> : public OperatorLCAO #ifdef __DEEPKS - LCAO_Deepks* ld = nullptr; + LCAO_Deepks* ld = nullptr; /** * @brief initialize HR, search the nearest neighbor atoms @@ -99,7 +99,7 @@ class DeePKS> : public OperatorLCAO void pre_calculate_nlm(const int iat0, std::vector>>& nlm_in); std::vector>>> nlm_tot; /** - * @brief initialize H_V_delta, search the nearest neighbor atoms + * @brief initialize V_delta_R, search the nearest neighbor atoms * used for calculate the DeePKS real space Hamiltonian correction with specific atom-pairs */ std::vector adjs_all; diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp index cedcda19f4..11b3bdc45a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp @@ -161,7 +161,7 @@ void OperatorLCAO::init(const int ik_in) { this->contributeHR(); } - // update H_V_delta_k next + // update V_delta in k space next this->contributeHk(ik_in); break; diff --git a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt index e5e7b05ce9..d59684d397 100644 --- a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/CMakeLists.txt @@ -5,6 +5,7 @@ if(ENABLE_DEEPKS) deepks_descriptor.cpp deepks_force.cpp deepks_fpre.cpp + deepks_iterate.cpp deepks_spre.cpp deepks_orbital.cpp deepks_orbpre.cpp diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp index ef177bf1b7..b792705d9e 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp @@ -8,7 +8,7 @@ // - init : allocates some arrays // - init_index : records the index (inl) // 2. subroutines that are related to V_delta: -// - allocate_V_delta : allocates H_V_delta; if calculating force, it also allocates F_delta +// - allocate_V_delta : allocates V_delta; if calculating force, it also allocates F_delta #ifdef __DEEPKS @@ -16,7 +16,8 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" // Constructor of the class -LCAO_Deepks::LCAO_Deepks() +template +LCAO_Deepks::LCAO_Deepks() { inl_index = new ModuleBase::IntArray[1]; inl_l = nullptr; @@ -25,7 +26,8 @@ LCAO_Deepks::LCAO_Deepks() } // Desctructor of the class -LCAO_Deepks::~LCAO_Deepks() +template +LCAO_Deepks::~LCAO_Deepks() { delete[] inl_index; delete[] inl_l; @@ -45,17 +47,19 @@ LCAO_Deepks::~LCAO_Deepks() } } -void LCAO_Deepks::init(const LCAO_Orbitals& orb, - const int nat, - const int ntype, - const int nks, - const Parallel_Orbitals& pv_in, - std::vector na) +template +void LCAO_Deepks::init(const LCAO_Orbitals& orb, + const int nat, + const int ntype, + const int nks, + const Parallel_Orbitals& pv_in, + std::vector na, + std::ofstream& ofs) { ModuleBase::TITLE("LCAO_Deepks", "init"); ModuleBase::timer::tick("LCAO_Deepks", "init"); - GlobalV::ofs_running << " Initialize the descriptor index for DeePKS (lcao line)" << std::endl; + ofs << " Initialize the descriptor index for DeePKS (lcao line)" << std::endl; const int lm = orb.get_lmax_d(); const int nm = orb.get_nchimax_d(); @@ -75,8 +79,8 @@ void LCAO_Deepks::init(const LCAO_Orbitals& orb, this->lmaxd = lm; this->nmaxd = nm; - GlobalV::ofs_running << " lmax of descriptor = " << this->lmaxd << std::endl; - GlobalV::ofs_running << " nmax of descriptor = " << nmaxd << std::endl; + ofs << " lmax of descriptor = " << this->lmaxd << std::endl; + ofs << " nmax of descriptor = " << nmaxd << std::endl; int pdm_size = 0; this->inlmax = tot_inl; @@ -92,12 +96,12 @@ void LCAO_Deepks::init(const LCAO_Orbitals& orb, } this->n_descriptor = nat * this->des_per_atom; - this->init_index(ntype, nat, na, tot_inl, orb); + this->init_index(ntype, nat, na, tot_inl, orb, ofs); } if (!PARAM.inp.deepks_equiv) { - GlobalV::ofs_running << " total basis (all atoms) for descriptor = " << std::endl; + ofs << " total basis (all atoms) for descriptor = " << std::endl; // init pdm for (int inl = 0; inl < this->inlmax; inl++) @@ -115,7 +119,7 @@ void LCAO_Deepks::init(const LCAO_Orbitals& orb, } pdm_size = pdm_size * pdm_size; this->des_per_atom = pdm_size; - GlobalV::ofs_running << " Equivariant version, size of pdm matrices : " << pdm_size << std::endl; + ofs << " Equivariant version, size of pdm matrices : " << pdm_size << std::endl; for (int inl = 0; inl < this->inlmax; inl++) { this->pdm[inl] = torch::zeros({pdm_size}, torch::kFloat64); @@ -128,11 +132,13 @@ void LCAO_Deepks::init(const LCAO_Orbitals& orb, return; } -void LCAO_Deepks::init_index(const int ntype, - const int nat, - std::vector na, - const int Total_nchi, - const LCAO_Orbitals& orb) +template +void LCAO_Deepks::init_index(const int ntype, + const int nat, + std::vector na, + const int Total_nchi, + const LCAO_Orbitals& orb, + std::ofstream& ofs) { delete[] this->inl_index; this->inl_index = new ModuleBase::IntArray[ntype]; @@ -146,7 +152,7 @@ void LCAO_Deepks::init_index(const int ntype, { this->inl_index[it].create(na[it], this->lmaxd + 1, this->nmaxd); - GlobalV::ofs_running << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl; + ofs << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl; for (int ia = 0; ia < na[it]; ia++) { @@ -163,31 +169,23 @@ void LCAO_Deepks::init_index(const int ntype, } // end ia } // end it assert(Total_nchi == inl); - GlobalV::ofs_running << " descriptors_per_atom " << this->des_per_atom << std::endl; - GlobalV::ofs_running << " total_descriptors " << this->n_descriptor << std::endl; + ofs << " descriptors_per_atom " << this->des_per_atom << std::endl; + ofs << " total_descriptors " << this->n_descriptor << std::endl; return; } -void LCAO_Deepks::allocate_V_delta(const int nat, const int nks) +template +void LCAO_Deepks::allocate_V_delta(const int nat, const int nks) { ModuleBase::TITLE("LCAO_Deepks", "allocate_V_delta"); ModuleBase::timer::tick("LCAO_Deepks", "allocate_V_delta"); - // initialize the H matrix H_V_delta - if (PARAM.globalv.gamma_only_local) + // initialize the H matrix V_delta + V_delta.resize(nks); + for (int ik = 0; ik < nks; ik++) { - H_V_delta.resize(1); // the first dimension is for the consistence with H_V_delta_k - this->H_V_delta[0].resize(pv->nloc); - ModuleBase::GlobalFunc::ZEROS(this->H_V_delta[0].data(), pv->nloc); - } - else - { - H_V_delta_k.resize(nks); - for (int ik = 0; ik < nks; ik++) - { - this->H_V_delta_k[ik].resize(pv->nloc); - ModuleBase::GlobalFunc::ZEROS(this->H_V_delta_k[ik].data(), pv->nloc); - } + this->V_delta[ik].resize(pv->nloc); + ModuleBase::GlobalFunc::ZEROS(this->V_delta[ik].data(), pv->nloc); } // init gedm** @@ -212,24 +210,13 @@ void LCAO_Deepks::allocate_V_delta(const int nat, const int nks) return; } -template -void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector>& dm, const int nks) +template +void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector>& dm, const int nks) { - std::vector> h_delta; - if constexpr (std::is_same::value) - { - h_delta = this->H_V_delta; - } - else - { - h_delta = this->H_V_delta_k; - } - DeePKS_domain::cal_e_delta_band(dm, h_delta, nks, this->pv, this->e_delta_band); + DeePKS_domain::cal_e_delta_band(dm, this->V_delta, nks, this->pv, this->e_delta_band); } -template void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector>& dm, const int nks); -template void LCAO_Deepks::dpks_cal_e_delta_band>( - const std::vector>>& dm, - const int nks); +template class LCAO_Deepks; +template class LCAO_Deepks>; #endif diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h index 647fd8e39b..ac40e05897 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h @@ -46,6 +46,7 @@ // caoyu add 2021-03-29 // wenfei modified 2022-1-5 // +template class LCAO_Deepks { @@ -59,10 +60,8 @@ class LCAO_Deepks double e_delta_band = 0.0; /// Correction term to the Hamiltonian matrix: \f$\langle\phi|V_\delta|\phi\rangle\f$ (for gamma only) - /// The size of first dimension is 1, which is used for the consitence with H_V_delta_k - std::vector> H_V_delta; - /// Correction term to Hamiltonian, for multi-k - std::vector>> H_V_delta_k; + /// The first dimension is for k-points V_delta(k) + std::vector> V_delta; //------------------- // private variables @@ -117,7 +116,7 @@ class LCAO_Deepks // - init : allocates some arrays // - init_index : records the index (inl) // 2. subroutines that are related to V_delta: - // - allocate_V_delta : allocates H_V_delta; if calculating force, it also allocates F_delta + // - allocate_V_delta : allocates V_delta; if calculating force, it also allocates F_delta public: explicit LCAO_Deepks(); @@ -130,14 +129,14 @@ class LCAO_Deepks const int ntype, const int nks, const Parallel_Orbitals& pv_in, - std::vector na); + std::vector na, + std::ofstream& ofs); /// Allocate memory for correction to Hamiltonian void allocate_V_delta(const int nat, const int nks = 1); //! a temporary interface for cal_e_delta_band - template - void dpks_cal_e_delta_band(const std::vector>& dm, const int nks); + void dpks_cal_e_delta_band(const std::vector>& dm, const int nks); private: // flag of HR status, @@ -146,7 +145,12 @@ class LCAO_Deepks bool hr_cal = true; // arrange index of descriptor in all atoms - void init_index(const int ntype, const int nat, std::vector na, const int tot_inl, const LCAO_Orbitals& orb); + void init_index(const int ntype, + const int nat, + std::vector na, + const int tot_inl, + const LCAO_Orbitals& orb, + std::ofstream& ofs); const Parallel_Orbitals* pv; }; diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 5335c58624..f84359bb09 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -9,7 +9,7 @@ #include "module_parameter/parameter.h" template -LCAO_Deepks_Interface::LCAO_Deepks_Interface(std::shared_ptr ld_in) : ld(ld_in) +LCAO_Deepks_Interface::LCAO_Deepks_Interface(std::shared_ptr> ld_in) : ld(ld_in) { } @@ -26,7 +26,8 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, const Parallel_Orbitals* ParaV, const psi::Psi& psi, const elecstate::DensityMatrix* dm, - hamilt::HamiltLCAO* p_ham) + hamilt::HamiltLCAO* p_ham, + const int rank) { ModuleBase::TITLE("LCAO_Deepks_Interface", "out_deepks_labels"); ModuleBase::timer::tick("LCAO_Deepks_Interface", "out_deepks_labels"); @@ -51,7 +52,6 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, double E_delta = ld->E_delta; double e_delta_band = ld->e_delta_band; - const int my_rank = GlobalV::MY_RANK; const int nspin = PARAM.inp.nspin; // Note : update PDM and all other quantities with the current dm @@ -60,15 +60,21 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, { // this part is for integrated test of deepks // so it is printed no matter even if deepks_out_labels is not used - DeePKS_domain::cal_pdm - (init_pdm, inlmax, lmaxd, inl_l, inl_index, dm, phialpha, ucell, orb, GridD, *ParaV, pdm); + DeePKS_domain::cal_pdm< + TK>(init_pdm, inlmax, lmaxd, inl_l, inl_index, dm, phialpha, ucell, orb, GridD, *ParaV, pdm); DeePKS_domain::check_pdm(inlmax, inl_l, pdm); // print out the projected dm for NSCF calculaiton std::vector descriptor; DeePKS_domain::cal_descriptor(nat, inlmax, inl_l, pdm, descriptor, des_per_atom); // final descriptor - DeePKS_domain::check_descriptor(inlmax, des_per_atom, inl_l, ucell, PARAM.globalv.global_out_dir, descriptor); + DeePKS_domain::check_descriptor(inlmax, + des_per_atom, + inl_l, + ucell, + PARAM.globalv.global_out_dir, + descriptor, + rank); if (PARAM.inp.deepks_out_labels) { @@ -79,37 +85,43 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, PARAM.inp.deepks_equiv, descriptor, PARAM.globalv.global_out_dir, - GlobalV::MY_RANK); // libnpy needed + rank); // libnpy needed } if (PARAM.inp.deepks_scf) { // update E_delta and gedm // new gedm is also useful in cal_f_delta, so it should be ld->gedm - DeePKS_domain::cal_edelta_gedm(nat, - lmaxd, - nmaxd, - inlmax, - des_per_atom, - inl_l, - descriptor, - pdm, - ld->model_deepks, - ld->gedm, - E_delta); + if (PARAM.inp.deepks_equiv) + { + DeePKS_domain::cal_edelta_gedm_equiv(nat, + lmaxd, + nmaxd, + inlmax, + des_per_atom, + inl_l, + descriptor, + ld->gedm, + E_delta, + rank); + } + else + { + DeePKS_domain::cal_edelta_gedm(nat, + inlmax, + des_per_atom, + inl_l, + descriptor, + pdm, + ld->model_deepks, + ld->gedm, + E_delta); + } } } // Used for deepks_bandgap == 1 and deepks_v_delta > 0 - std::vector>* h_delta = nullptr; - if constexpr (std::is_same::value) - { - h_delta = &ld->H_V_delta; - } - else - { - h_delta = &ld->H_V_delta_k; - } + std::vector>* h_delta = &ld->V_delta; // calculating deepks correction and save the results if (PARAM.inp.deepks_out_labels) @@ -125,17 +137,17 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, const std::string file_etot = PARAM.globalv.global_out_dir + "deepks_etot.npy"; const std::string file_ebase = PARAM.globalv.global_out_dir + "deepks_ebase.npy"; - LCAO_deepks_io::save_npy_e(etot, file_etot, my_rank); + LCAO_deepks_io::save_npy_e(etot, file_etot, rank); if (PARAM.inp.deepks_scf) { /// ebase :no deepks E_delta including - LCAO_deepks_io::save_npy_e(etot - E_delta, file_ebase, my_rank); + LCAO_deepks_io::save_npy_e(etot - E_delta, file_ebase, rank); } else // deepks_scf = 0; base calculation { /// no scf, e_tot=e_base - LCAO_deepks_io::save_npy_e(etot, file_ebase, my_rank); + LCAO_deepks_io::save_npy_e(etot, file_ebase, rank); } // Force Part @@ -150,14 +162,14 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, TK>(lmaxd, inlmax, nks, kvec_d, phialpha, inl_index, dm_vec, ucell, orb, *ParaV, GridD, gdmx); torch::Tensor gvx; - DeePKS_domain::cal_gvx(ucell.nat, inlmax, des_per_atom, inl_l, gevdm, gdmx, gvx); + DeePKS_domain::cal_gvx(ucell.nat, inlmax, des_per_atom, inl_l, gevdm, gdmx, gvx, rank); const std::string file_gradvx = PARAM.globalv.global_out_dir + "deepks_gradvx.npy"; - LCAO_deepks_io::save_tensor2npy(file_gradvx, gvx, my_rank); + LCAO_deepks_io::save_tensor2npy(file_gradvx, gvx, rank); if (PARAM.inp.deepks_out_unittest) { DeePKS_domain::check_gdmx(gdmx); - DeePKS_domain::check_gvx(gvx); + DeePKS_domain::check_gvx(gvx, rank); } } } @@ -174,14 +186,14 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, TK>(lmaxd, inlmax, nks, kvec_d, phialpha, inl_index, dm_vec, ucell, orb, *ParaV, GridD, gdmepsl); torch::Tensor gvepsl; - DeePKS_domain::cal_gvepsl(ucell.nat, inlmax, des_per_atom, inl_l, gevdm, gdmepsl, gvepsl); + DeePKS_domain::cal_gvepsl(ucell.nat, inlmax, des_per_atom, inl_l, gevdm, gdmepsl, gvepsl, rank); const std::string file_gvepsl = PARAM.globalv.global_out_dir + "deepks_gvepsl.npy"; - LCAO_deepks_io::save_tensor2npy(file_gvepsl, gvepsl, my_rank); + LCAO_deepks_io::save_tensor2npy(file_gvepsl, gvepsl, rank); if (PARAM.inp.deepks_out_unittest) { DeePKS_domain::check_gdmepsl(gdmepsl); - DeePKS_domain::check_gvepsl(gvepsl); + DeePKS_domain::check_gvepsl(gvepsl, rank); } } } @@ -198,7 +210,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } const std::string file_otot = PARAM.globalv.global_out_dir + "deepks_otot.npy"; - LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, my_rank); // Unit: Ry + LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Ry if (PARAM.inp.deepks_scf) { @@ -254,17 +266,17 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, // save obase and orbital_precalc const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy"; - LCAO_deepks_io::save_tensor2npy(file_orbpre, orbital_precalc, my_rank); + LCAO_deepks_io::save_tensor2npy(file_orbpre, orbital_precalc, rank); const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, my_rank); // Unit: Ry - } // end deepks_scf == 1 - else // deepks_scf == 0 + LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Ry + } // end deepks_scf == 1 + else // deepks_scf == 0 { const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, my_rank); // no scf, o_tot=o_base - } // end deepks_scf == 0 - } // end bandgap label + LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base + } // end deepks_scf == 0 + } // end bandgap label // H(R) matrix part, not realized now if (true) // should be modified later! @@ -294,7 +306,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, DeePKS_domain::collect_h_mat(*ParaV, h_mat, h_tot, nlocal, nks); const std::string file_htot = PARAM.globalv.global_out_dir + "deepks_htot.npy"; - LCAO_deepks_io::save_npy_h(h_tot, file_htot, nlocal, nks, my_rank); + LCAO_deepks_io::save_npy_h(h_tot, file_htot, nlocal, nks, rank); if (PARAM.inp.deepks_scf) { @@ -313,10 +325,10 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, { h_base[ik] = h_tot[ik] - v_delta[ik]; } - LCAO_deepks_io::save_npy_h(h_base, file_hbase, nlocal, nks, my_rank); + LCAO_deepks_io::save_npy_h(h_base, file_hbase, nlocal, nks, rank); const std::string file_vdelta = PARAM.globalv.global_out_dir + "deepks_vdelta.npy"; - LCAO_deepks_io::save_npy_h(v_delta, file_vdelta, nlocal, nks, my_rank); + LCAO_deepks_io::save_npy_h(v_delta, file_vdelta, nlocal, nks, rank); if (PARAM.inp.deepks_v_delta == 1) // v_delta_precalc storage method 1 { @@ -338,7 +350,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, v_delta_precalc); const std::string file_vdpre = PARAM.globalv.global_out_dir + "deepks_vdpre.npy"; - LCAO_deepks_io::save_tensor2npy(file_vdpre, v_delta_precalc, my_rank); + LCAO_deepks_io::save_tensor2npy(file_vdpre, v_delta_precalc, rank); } else if (PARAM.inp.deepks_v_delta == 2) // v_delta_precalc storage method 2 { @@ -346,18 +358,18 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, DeePKS_domain::prepare_phialpha< TK>(nlocal, lmaxd, inlmax, nat, nks, kvec_d, phialpha, ucell, orb, *ParaV, GridD, phialpha_out); const std::string file_phialpha = PARAM.globalv.global_out_dir + "deepks_phialpha.npy"; - LCAO_deepks_io::save_tensor2npy(file_phialpha, phialpha_out, my_rank); + LCAO_deepks_io::save_tensor2npy(file_phialpha, phialpha_out, rank); torch::Tensor gevdm_out; DeePKS_domain::prepare_gevdm(nat, lmaxd, inlmax, orb, gevdm, gevdm_out); const std::string file_gevdm = PARAM.globalv.global_out_dir + "deepks_gevdm.npy"; - LCAO_deepks_io::save_tensor2npy(file_gevdm, gevdm_out, my_rank); + LCAO_deepks_io::save_tensor2npy(file_gevdm, gevdm_out, rank); } } else // deepks_scf == 0 { const std::string file_hbase = PARAM.globalv.global_out_dir + "deepks_hbase.npy"; - LCAO_deepks_io::save_npy_h(h_tot, file_hbase, nlocal, nks, my_rank); + LCAO_deepks_io::save_npy_h(h_tot, file_hbase, nlocal, nks, rank); } } // end v_delta label diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h index 13075bcf4e..2f32c66478 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h @@ -15,7 +15,7 @@ class LCAO_Deepks_Interface public: /// @brief Constructor for LCAO_Deepks_Interface /// @param ld_in - LCAO_Deepks_Interface(std::shared_ptr ld_in); + LCAO_Deepks_Interface(std::shared_ptr> ld_in); /// @brief output deepks-related labels, descriptors and energy corrections /// @param[in] etot /// @param[in] nks @@ -30,6 +30,7 @@ class LCAO_Deepks_Interface /// @param[in] psid /// @param[in] dm /// @param[in] p_ham + /// @param[in] rank void out_deepks_labels(const double& etot, const int& nks, const int& nat, @@ -42,10 +43,11 @@ class LCAO_Deepks_Interface const Parallel_Orbitals* ParaV, const psi::Psi& psid, const elecstate::DensityMatrix* dm, - hamilt::HamiltLCAO* p_ham); + hamilt::HamiltLCAO* p_ham, + const int rank); private: - std::shared_ptr ld; + std::shared_ptr> ld; }; #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_basic.cpp b/source/module_hamilt_lcao/module_deepks/deepks_basic.cpp index 889c30e907..7a3c18752b 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_basic.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_basic.cpp @@ -76,12 +76,6 @@ void DeePKS_domain::load_model(const std::string& model_file, torch::jit::script inline void generate_py_files(const int lmaxd, const int nmaxd, const std::string& out_dir) { - - if (GlobalV::MY_RANK != 0) - { - return; - } - std::ofstream ofs("cal_edelta_gedm.py"); ofs << "import torch" << std::endl; ofs << "import numpy as np" << std::endl << std::endl; @@ -136,7 +130,8 @@ void DeePKS_domain::cal_edelta_gedm_equiv(const int nat, const int* inl_l, const std::vector& descriptor, double** gedm, - double& E_delta) + double& E_delta, + const int rank) { ModuleBase::TITLE("DeePKS_domain", "cal_edelta_gedm_equiv"); ModuleBase::timer::tick("DeePKS_domain", "cal_edelta_gedm_equiv"); @@ -148,12 +143,11 @@ void DeePKS_domain::cal_edelta_gedm_equiv(const int nat, PARAM.inp.deepks_equiv, descriptor, PARAM.globalv.global_out_dir, - GlobalV::MY_RANK); // libnpy needed + rank); // libnpy needed - generate_py_files(lmaxd, nmaxd, PARAM.globalv.global_out_dir); - - if (GlobalV::MY_RANK == 0) + if (rank == 0) { + generate_py_files(lmaxd, nmaxd, PARAM.globalv.global_out_dir); std::string cmd = "python cal_edelta_gedm.py " + PARAM.inp.deepks_model; int stat = std::system(cmd.c_str()); assert(stat == 0); @@ -161,7 +155,7 @@ void DeePKS_domain::cal_edelta_gedm_equiv(const int nat, MPI_Barrier(MPI_COMM_WORLD); - LCAO_deepks_io::load_npy_gedm(nat, des_per_atom, gedm, E_delta, GlobalV::MY_RANK); + LCAO_deepks_io::load_npy_gedm(nat, des_per_atom, gedm, E_delta, rank); std::string cmd = "rm -f cal_edelta_gedm.py basis.yaml ec.npy gedm.npy"; std::system(cmd.c_str()); @@ -173,8 +167,6 @@ void DeePKS_domain::cal_edelta_gedm_equiv(const int nat, // obtain from the machine learning model dE_delta/dDescriptor // E_delta is also calculated here void DeePKS_domain::cal_edelta_gedm(const int nat, - const int lmaxd, - const int nmaxd, const int inlmax, const int des_per_atom, const int* inl_l, @@ -184,11 +176,6 @@ void DeePKS_domain::cal_edelta_gedm(const int nat, double** gedm, double& E_delta) { - if (PARAM.inp.deepks_equiv) - { - DeePKS_domain::cal_edelta_gedm_equiv(nat, lmaxd, nmaxd, inlmax, des_per_atom, inl_l, descriptor, gedm, E_delta); - return; - } ModuleBase::TITLE("DeePKS_domain", "cal_edelta_gedm"); ModuleBase::timer::tick("DeePKS_domain", "cal_edelta_gedm"); diff --git a/source/module_hamilt_lcao/module_deepks/deepks_basic.h b/source/module_hamilt_lcao/module_deepks/deepks_basic.h index a8450ad88d..194d0ae014 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_basic.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_basic.h @@ -19,7 +19,7 @@ namespace DeePKS_domain // 1. load_model : loads model for applying V_delta // 2. cal_gevdm : d(des)/d(pdm), calculated using torch::autograd::grad // 3. cal_edelta_gedm : calculates E_delta and d(E_delta)/d(pdm) -// this is the term V(D) that enters the expression H_V_delta = |alpha>V(D)V(D)& descriptor, - const std::vector& pdm, - torch::jit::script::Module& model_deepks, - double** gedm, - double& E_delta); + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& descriptor, + const std::vector& pdm, + torch::jit::script::Module& model_deepks, + double** gedm, + double& E_delta); void check_gedm(const int inlmax, const int* inl_l, double** gedm); void cal_edelta_gedm_equiv(const int nat, - const int lmaxd, - const int nmaxd, - const int inlmax, - const int des_per_atom, - const int* inl_l, - const std::vector& descriptor, - double** gedm, - double& E_delta); + const int lmaxd, + const int nmaxd, + const int inlmax, + const int des_per_atom, + const int* inl_l, + const std::vector& descriptor, + double** gedm, + double& E_delta, + const int rank); } // namespace DeePKS_domain #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp index edc21fe494..f29c1f0cf4 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp @@ -77,11 +77,12 @@ void DeePKS_domain::check_descriptor(const int inlmax, const int* inl_l, const UnitCell& ucell, const std::string& out_dir, - const std::vector& descriptor) + const std::vector& descriptor, + const int rank) { ModuleBase::TITLE("DeePKS_domain", "check_descriptor"); - if (GlobalV::MY_RANK != 0) + if (rank != 0) { return; } diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h index 4466cff79b..3f365b9643 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h @@ -40,7 +40,8 @@ void check_descriptor(const int inlmax, const int* inl_l, const UnitCell& ucell, const std::string& out_dir, - const std::vector& descriptor); + const std::vector& descriptor, + const int rank); void cal_descriptor_equiv(const int nat, const int des_per_atom, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.cpp b/source/module_hamilt_lcao/module_deepks/deepks_force.cpp index 0ab8596858..1457632a27 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_force.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_force.cpp @@ -3,6 +3,7 @@ #ifdef __DEEPKS #include "deepks_force.h" +#include "deepks_iterate.h" #include "module_base/constants.h" #include "module_base/libm/libm.h" #include "module_base/timer.h" @@ -28,8 +29,8 @@ void DeePKS_domain::cal_f_delta(const std::vector>& dm, ModuleBase::timer::tick("DeePKS_domain", "cal_f_delta"); f_delta.zero_out(); - const double Rcut_Alpha = orb.Alpha[0].getRcut(); const int lmaxd = orb.get_lmax_d(); + const double Rcut_Alpha = orb.Alpha[0].getRcut(); #pragma omp parallel { @@ -76,16 +77,16 @@ void DeePKS_domain::cal_f_delta(const std::vector>& dm, continue; } - double r0[3]{}; double r1[3]{}; + double r2[3]{}; if (isstress) { r1[0] = (tau1.x - tau0.x); r1[1] = (tau1.y - tau0.y); r1[2] = (tau1.z - tau0.z); - r0[0] = (tau2.x - tau0.x); - r0[1] = (tau2.y - tau0.y); - r0[2] = (tau2.z - tau0.z); + r2[0] = (tau2.x - tau0.x); + r2[1] = (tau2.y - tau0.y); + r2[2] = (tau2.z - tau0.z); } auto row_indexes = pv.get_indexes_row(ibt1); @@ -99,13 +100,7 @@ void DeePKS_domain::cal_f_delta(const std::vector>& dm, int dRx = 0; int dRy = 0; int dRz = 0; - if constexpr (std::is_same::value) // for gamma-only - { - dRx = 0; - dRy = 0; - dRz = 0; - } - else // for multi-k + if constexpr (std::is_same>::value) // for multi-k { dRx = dR2.x - dR1.x; dRy = dR2.y - dR1.y; @@ -288,7 +283,7 @@ void DeePKS_domain::cal_f_delta(const std::vector>& dm, for (int jpol = ipol; jpol < 3; jpol++) { svnl_dalpha_local(ipol, jpol) - += *dm_current * (nlm[ipol] * r0[jpol] + nlm_t[ipol] * r1[jpol]); + += *dm_current * (nlm[ipol] * r2[jpol] + nlm_t[ipol] * r1[jpol]); } } diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp index 6269605d68..f6db839180 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp @@ -2,6 +2,7 @@ #include "deepks_fpre.h" +#include "deepks_iterate.h" #include "module_base/constants.h" #include "module_base/libm/libm.h" #include "module_base/parallel_reduce.h" @@ -38,173 +39,129 @@ void DeePKS_domain::cal_gdmx(const int lmaxd, gdmx = torch::zeros({3, ucell.nat, inlmax, nm, nm}, torch::dtype(torch::kFloat64)); auto accessor = gdmx.accessor(); - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) { - const int iat = ucell.itia2iat(T0, I0); // on which alpha is located - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) + auto row_indexes = pv.get_indexes_row(ibt1); + auto col_indexes = pv.get_indexes_col(ibt2); + if (row_indexes.size() * col_indexes.size() == 0) { - const int T1 = GridD.getType(ad1); - const int I1 = GridD.getNatom(ad1); - const int ibt1 = ucell.itia2iat(T1, I1); // on which chi_mu is located - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - const double Rcut_AO1 = orb.Phi[T1].getRcut(); + return; // to next loop + } - ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); + double* dm_current = nullptr; + int dRx = 0; + int dRy = 0; + int dRz = 0; + if constexpr (std::is_same>::value) + { + dRx = (dR2 - dR1).x; + dRy = (dR2 - dR1).y; + dRz = (dR2 - dR1).z; + } + ModuleBase::Vector3 dR(dRx, dRy, dRz); - for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) + hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); + dm_pair.allocate(nullptr, 1); + for (int ik = 0; ik < nks; ik++) + { + TK kphase = TK(0); + if constexpr (std::is_same::value) { - const int T2 = GridD.getType(ad2); - const int I2 = GridD.getNatom(ad2); - const int start2 = ucell.itiaiw2iwt(T2, I2, 0); - const int ibt2 = ucell.itia2iat(T2, I2); - const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); - const Atom* atom2 = &ucell.atoms[T2]; - const int nw2_tot = atom2->nw * PARAM.globalv.npol; - ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); - - const double Rcut_AO2 = orb.Phi[T2].getRcut(); - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - const double dist2 = (tau2 - tau0).norm() * ucell.lat0; - - if (dist1 > Rcut_Alpha + Rcut_AO1 || dist2 > Rcut_Alpha + Rcut_AO2) - { - continue; - } - - auto row_indexes = pv.get_indexes_row(ibt1); - auto col_indexes = pv.get_indexes_col(ibt2); - if (row_indexes.size() * col_indexes.size() == 0) - { - continue; - } - - double* dm_current; - int dRx; - int dRy; - int dRz; - if constexpr (std::is_same::value) - { - dRx = 0; - dRy = 0; - dRz = 0; - } - else - { - dRx = (dR2 - dR1).x; - dRy = (dR2 - dR1).y; - dRz = (dR2 - dR1).z; - } - ModuleBase::Vector3 dR(dRx, dRy, dRz); - - hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); - dm_pair.allocate(nullptr, 1); - for (int ik = 0; ik < nks; ik++) - { - TK kphase; - if constexpr (std::is_same::value) - { - kphase = 1.0; - } - else - { - const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = TK(cosp, sinp); - } - if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) - { - dm_pair.add_from_matrix(dm[ik].data(), pv.get_row_size(), kphase, 1); - } - else - { - dm_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); - } - } + kphase = 1.0; + } + else + { + const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = TK(cosp, sinp); + } + if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) + { + dm_pair.add_from_matrix(dm[ik].data(), pv.get_row_size(), kphase, 1); + } + else + { + dm_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); + } + } - dm_current = dm_pair.get_pointer(); + dm_current = dm_pair.get_pointer(); - hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); - hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); - if (overlap_1 == nullptr || overlap_2 == nullptr) - { - continue; - } - std::vector*> grad_overlap_1(3); - std::vector*> grad_overlap_2(3); + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + if (overlap_1 == nullptr) + { + return; // to next loop + } - assert(overlap_1->get_col_size() == overlap_2->get_col_size()); + std::vector*> grad_overlap_2(3); + for (int i = 0; i < 3; ++i) + { + grad_overlap_2[i] = phialpha[i + 1]->find_matrix(iat, ibt2, dR2); + } - for (int i = 0; i < 3; ++i) - { - grad_overlap_1[i] = phialpha[i + 1]->find_matrix(iat, ibt1, dR1); - grad_overlap_2[i] = phialpha[i + 1]->find_matrix(iat, ibt2, dR2); - } + assert(overlap_1->get_col_size() == grad_overlap_2[0]->get_col_size()); - for (int iw1 = 0; iw1 < row_indexes.size(); ++iw1) + for (int iw1 = 0; iw1 < row_indexes.size(); ++iw1) + { + for (int iw2 = 0; iw2 < col_indexes.size(); ++iw2) + { + int ib = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) { - for (int iw2 = 0; iw2 < col_indexes.size(); ++iw2) + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - int ib = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + const int inl = inl_index[ucell.iat2it[iat]](ucell.iat2ia[iat], L0, N0); + const int nm = 2 * L0 + 1; + for (int m1 = 0; m1 < nm; ++m1) { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + for (int m2 = 0; m2 < nm; ++m2) { - const int inl = inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; - for (int m1 = 0; m1 < nm; ++m1) + for (int i = 0; i < 3; i++) { - for (int m2 = 0; m2 < nm; ++m2) - { - for (int i = 0; i < 3; i++) - { - //() - accessor[i][iat][inl][m1][m2] - += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) + double value = grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + //() + accessor[i][iat][inl][m1][m2] += value; - //() - accessor[i][iat][inl][m2][m1] - += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + //() + accessor[i][iat][inl][m2][m1] += value; - // () = -() - accessor[i][ibt2][inl][m1][m2] - -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; + // () = -() + accessor[i][ibt2][inl][m1][m2] -= value; - //() = -() - accessor[i][ibt2][inl][m2][m1] - -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current; - } - } + //() = -() + accessor[i][ibt2][inl][m2][m1] -= value; } - ib += nm; } } - assert(ib == overlap_1->get_col_size()); - dm_current++; - } // iw2 - } // iw1 - } // ad2 - } // ad1 - } // I0 - } // T0 + ib += nm; + } + } + assert(ib == overlap_1->get_col_size()); + dm_current++; + } // iw2 + } // iw1 + } + ); #ifdef __MPI Parallel_Reduce::reduce_all(gdmx.data_ptr(), 3 * ucell.nat * inlmax * nm * nm); @@ -267,7 +224,8 @@ void DeePKS_domain::cal_gvx(const int nat, const int* inl_l, const std::vector& gevdm, const torch::Tensor& gdmx, - torch::Tensor& gvx) + torch::Tensor& gvx, + const int rank) { ModuleBase::TITLE("DeePKS_domain", "cal_gvx"); ModuleBase::timer::tick("DeePKS_domain", "cal_gvx"); @@ -275,7 +233,7 @@ void DeePKS_domain::cal_gvx(const int nat, std::vector gdmr; auto accessor = gdmx.accessor(); - if (GlobalV::MY_RANK == 0) + if (rank == 0) { // make gdmx as tensor int nlmax = inlmax / nat; @@ -316,10 +274,9 @@ void DeePKS_domain::cal_gvx(const int nat, assert(gdmr.size() == nlmax); // einsum for each inl: - // gdmr : b:nat(derivative) * x:3 * a:inl(projector) * m:nm * - // n:nm gevdm : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * - // n:nm (pdm, dim2) gvx_vector : b:nat(derivative) * x:3 * - // a:inl(projector) * m:nm(descriptor) + // gdmr : b:nat(derivative) * x:3 * a:inl(projector) * m:nm * n:nm + // gevdm : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * n:nm (pdm, dim2) + // gvx_vector : b:nat(derivative) * x:3 * a:inl(projector) * m:nm(descriptor) std::vector gvx_vector; for (int nl = 0; nl < nlmax; ++nl) { @@ -340,14 +297,14 @@ void DeePKS_domain::cal_gvx(const int nat, return; } -void DeePKS_domain::check_gvx(const torch::Tensor& gvx) +void DeePKS_domain::check_gvx(const torch::Tensor& gvx, const int rank) { std::stringstream ss; std::ofstream ofs_x; std::ofstream ofs_y; std::ofstream ofs_z; - if (GlobalV::MY_RANK != 0) + if (rank != 0) { return; } diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h index c6f41ca590..fa6db95b85 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h @@ -62,8 +62,9 @@ void cal_gvx(const int nat, const int* inl_l, const std::vector& gevdm, const torch::Tensor& gdmx, - torch::Tensor& gvx); -void check_gvx(const torch::Tensor& gvx); + torch::Tensor& gvx, + const int rank); +void check_gvx(const torch::Tensor& gvx, const int rank); } // namespace DeePKS_domain #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.cpp b/source/module_hamilt_lcao/module_deepks/deepks_iterate.cpp new file mode 100644 index 0000000000..835c490089 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_iterate.cpp @@ -0,0 +1,180 @@ +#include + +#ifdef __DEEPKS +#include "deepks_iterate.h" + +void DeePKS_domain::iterate_ad1(const UnitCell& ucell, + const Grid_Driver& GridD, + const LCAO_Orbitals& orb, + const bool with_trace, + std::function& /*tau0*/, + const int /*ibt*/, + const ModuleBase::Vector3& /*tau1*/, + const int /*start*/, + const int /*nw1_tot*/, + ModuleBase::Vector3 /*dR*/)> callback) +{ + const double Rcut_Alpha = orb.Alpha[0].getRcut(); + for (int T0 = 0; T0 < ucell.ntype; T0++) + { + Atom* atom0 = &ucell.atoms[T0]; + for (int I0 = 0; I0 < atom0->na; I0++) + { + const int iat = ucell.itia2iat(T0, I0); + const ModuleBase::Vector3 tau0 = atom0->tau[I0]; + GridD.Find_atom(ucell, tau0, T0, I0); + for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + { + const int T1 = GridD.getType(ad); + const int I1 = GridD.getNatom(ad); + const int ibt = ucell.itia2iat(T1, I1); // on which chi_mu is located + const int start = ucell.itiaiw2iwt(T1, I1, 0); + + const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad); + const Atom* atom1 = &ucell.atoms[T1]; + const int nw1_tot = atom1->nw * PARAM.globalv.npol; + const double Rcut_AO1 = orb.Phi[T1].getRcut(); + const double dist1 = (tau1 - tau0).norm() * ucell.lat0; + + if (dist1 > Rcut_Alpha + Rcut_AO1) + { + continue; + } + + ModuleBase::Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + + callback(iat, tau0, ibt, tau1, start, nw1_tot, dR); + } + } + } +} + +// void DeePKS_domain::iterate_ad1(const UnitCell& ucell, +// const Grid_Driver& GridD, +// const LCAO_Orbitals& orb, +// const bool with_trace, +// std::function& /*tau0*/, +// const int /*ibt*/, +// const ModuleBase::Vector3& /*tau1*/, +// const int /*start*/, +// const int /*nw1_tot*/, +// ModuleBase::Vector3 /*dR*/, +// std::vector /*trace_alpha_row*/, +// std::vector /*trace_alpha_col*/)> callback) +// { +// const double Rcut_Alpha = orb.Alpha[0].getRcut(); +// for (int T0 = 0; T0 < ucell.ntype; T0++) +// { +// Atom* atom0 = &ucell.atoms[T0]; +// for (int I0 = 0; I0 < atom0->na; I0++) +// { +// const int iat = ucell.itia2iat(T0, I0); +// const ModuleBase::Vector3 tau0 = atom0->tau[I0]; +// GridD.Find_atom(ucell, tau0, T0, I0); + +// // trace alpha orbital +// std::vector trace_alpha_row; +// std::vector trace_alpha_col; +// int ib = 0; +// for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) +// { +// for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) +// { +// const int inl = inl_index[T0](I0, L0, N0); +// const int nm = 2 * L0 + 1; + +// for (int m1 = 0; m1 < nm; ++m1) // m1 = 1 for s, 3 for p, 5 for d +// { +// for (int m2 = 0; m2 < nm; ++m2) // m1 = 1 for s, 3 for p, 5 for d +// { +// trace_alpha_row.push_back(ib + m1); +// trace_alpha_col.push_back(ib + m2); +// } +// } +// ib += nm; +// } +// } + +// for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) +// { +// const int T1 = GridD.getType(ad); +// const int I1 = GridD.getNatom(ad); +// const int ibt = ucell.itia2iat(T1, I1); // on which chi_mu is located +// const int start = ucell.itiaiw2iwt(T1, I1, 0); + +// const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad); +// const Atom* atom1 = &ucell.atoms[T1]; +// const int nw1_tot = atom1->nw * PARAM.globalv.npol; +// const double Rcut_AO1 = orb.Phi[T1].getRcut(); +// const double dist1 = (tau1 - tau0).norm() * ucell.lat0; + +// if (dist1 > Rcut_Alpha + Rcut_AO1) +// { +// continue; +// } + +// ModuleBase::Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + +// callback(iat, tau0, ibt, tau1, start, nw1_tot, dR, trace_alpha_row, trace_alpha_col); +// } +// } +// } +// } + +void DeePKS_domain::iterate_ad2(const UnitCell& ucell, + const Grid_Driver& GridD, + const LCAO_Orbitals& orb, + const bool with_trace, + std::function& /*tau0*/, + const int /*ibt1*/, + const ModuleBase::Vector3& /*tau1*/, + const int /*start1*/, + const int /*nw1_tot*/, + ModuleBase::Vector3 /*dR1*/, + const int /*ibt2*/, + const ModuleBase::Vector3& /*tau2*/, + const int /*start2*/, + const int /*nw2_tot*/, + ModuleBase::Vector3 /*dR2*/)> callback) +{ + const double Rcut_Alpha = orb.Alpha[0].getRcut(); + DeePKS_domain::iterate_ad1( + ucell, + GridD, + orb, + with_trace, + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1) { + for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + { + const int T2 = GridD.getType(ad); + const int I2 = GridD.getNatom(ad); + const int start2 = ucell.itiaiw2iwt(T2, I2, 0); + const int ibt2 = ucell.itia2iat(T2, I2); + const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad); + const Atom* atom2 = &ucell.atoms[T2]; + const int nw2_tot = atom2->nw * PARAM.globalv.npol; + ModuleBase::Vector3 dR2(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + + const double Rcut_AO2 = orb.Phi[T2].getRcut(); + const double dist2 = (tau2 - tau0).norm() * ucell.lat0; + + if (dist2 >= Rcut_Alpha + Rcut_AO2) + { + continue; + } + + callback(iat, tau0, ibt1, tau1, start1, nw1_tot, dR1, ibt2, tau2, start2, nw2_tot, dR2); + } + }); +} + +#endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h new file mode 100644 index 0000000000..a2fba5b072 --- /dev/null +++ b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h @@ -0,0 +1,58 @@ +#ifndef DEEPKS_ITER_H +#define DEEPKS_ITER_H + +#ifdef __DEEPKS + +#include "module_base/complexmatrix.h" +#include "module_base/intarray.h" +#include "module_base/matrix.h" +#include "module_base/timer.h" +#include "module_base/vector3.h" +#include "module_basis/module_ao/ORB_read.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "module_cell/unitcell.h" +#include "module_parameter/parameter.h" + +#include + +namespace DeePKS_domain +{ +//------------------------ +// deepks_iterate.cpp +//------------------------ + +// This file contains + +void iterate_ad1(const UnitCell& ucell, + const Grid_Driver& GridD, + const LCAO_Orbitals& orb, + const bool with_trace, + std::function& /*tau0*/, + const int /*ibt*/, + const ModuleBase::Vector3& /*tau1*/, + const int /*start*/, + const int /*nw1_tot*/, + ModuleBase::Vector3 /*dR*/)> callback); + +void iterate_ad2(const UnitCell& ucell, + const Grid_Driver& GridD, + const LCAO_Orbitals& orb, + const bool with_trace, + std::function& /*tau0*/, + const int /*ibt1*/, + const ModuleBase::Vector3& /*tau1*/, + const int /*start1*/, + const int /*nw1_tot*/, + ModuleBase::Vector3 /*dR1*/, + const int /*ibt2*/, + const ModuleBase::Vector3& /*tau2*/, + const int /*start2*/, + const int /*nw2_tot*/, + ModuleBase::Vector3 /*dR2*/)> callback); +} // namespace DeePKS_domain + +#endif +#endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp b/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp index b37ee6f5bb..56eceb9045 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp @@ -27,6 +27,7 @@ void DeePKS_domain::read_pdm(bool read_pdm_file, bool is_equiv, bool& init_pdm, + const int nat, const int inlmax, const int lmaxd, const int* inl_l, @@ -68,9 +69,9 @@ void DeePKS_domain::read_pdm(bool read_pdm_file, nproj += (2 * il + 1) * alpha.getNchi(il); } pdm_size = nproj * nproj; - for (int inl = 0; inl < inlmax; inl++) + for (int iat = 0; iat < nat; iat++) { - auto accessor = pdm[inl].accessor(); + auto accessor = pdm[iat].accessor(); for (int ind = 0; ind < pdm_size; ind++) { double c; @@ -128,9 +129,9 @@ void DeePKS_domain::cal_pdm(bool& init_pdm, nproj += (2 * il + 1) * orb.Alpha[0].getNchi(il); } pdm_size = nproj * nproj; - for (int inl = 0; inl < inlmax; inl++) + for (int iat = 0; iat < ucell.nat; iat++) { - pdm[inl] = torch::zeros({pdm_size}, torch::kFloat64); + pdm[iat] = torch::zeros({pdm_size}, torch::kFloat64); } } @@ -270,19 +271,13 @@ void DeePKS_domain::cal_pdm(bool& init_pdm, s_2t[i * col_size + icol] = col_ptr->get_value(col_indexes[icol], trace_alpha_col[i]); } } - // prepare DM_gamma from DMR + // prepare DM from DMR std::vector dm_array(row_size * col_size, 0.0); const double* dm_current = nullptr; for (int is = 0; is < dm->get_DMR_vector().size(); is++) { - int dRx=0, dRy=0, dRz=0; - if constexpr (std::is_same::value) - { - dRx = 0; - dRy = 0; - dRz = 0; - } - else + int dRx = 0, dRy = 0, dRz = 0; + if constexpr (std::is_same>::value) { dRx = dR2.x - dR1.x; dRy = dR2.y - dR1.y; @@ -308,7 +303,10 @@ void DeePKS_domain::cal_pdm(bool& init_pdm, } dm_current = dm_array.data(); - // dgemm for s_2t and dm_current to get g_1dmt + // use s_2t and dm_current to get g_1dmt + // dgemm_: C = alpha * A * B + beta * C + // C = g_1dmt, A = dm_current, B = s_2t + // all the input should be data pointer constexpr char transa = 'T', transb = 'N'; const double gemm_alpha = 1.0, gemm_beta = 1.0; dgemm_(&transa, @@ -365,6 +363,8 @@ void DeePKS_domain::cal_pdm(bool& init_pdm, { for (int jproj = 0; jproj < nproj; jproj++) { + // ddot_: dot product of two vectors + // inc means the increment of the index accessor[iproj * nproj + jproj] += ddot_(&row_size, g_1dmt.data() + index * row_size, &inc, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h index fe4a7e0e32..44063a407d 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h @@ -32,6 +32,7 @@ namespace DeePKS_domain void read_pdm(bool read_pdm_file, bool is_equiv, bool& init_pdm, + const int nat, const int inlmax, const int lmaxd, const int* inl_l, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp index d455a27b95..de61b35295 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp @@ -2,7 +2,7 @@ // This file contains 2 subroutines: // 1. build_phialpha, which calculates the overlap // between atomic basis and projector alpha : -// which will be used in calculating pdm, gdmx, H_V_delta, F_delta; +// which will be used in calculating pdm, gdmx, V_delta, F_delta; // 2. check_phialpha, which prints the results into .dat files // for checking @@ -10,6 +10,7 @@ #include "deepks_phialpha.h" +#include "deepks_iterate.h" #include "module_base/timer.h" #include "module_base/vector3.h" #include "module_parameter/parameter.h" @@ -29,9 +30,6 @@ void DeePKS_domain::allocate_phialpha(const bool& cal_deri, phialpha[0] = new hamilt::HContainer(ucell.nat); // phialpha is always real // Do not use fix_gamma, since it may find wrong matrix for gamma-only case in DeePKS - // cutoff for alpha is same for all types of atoms - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - // Total number of atomic basis of projected orbitals int nw_alpha = 0; for (int l = 0; l <= orb.Alpha[0].getLmax(); l++) @@ -39,47 +37,34 @@ void DeePKS_domain::allocate_phialpha(const bool& cal_deri, nw_alpha += orb.Alpha[0].getNchi(l) * (2 * l + 1); } - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad1( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt, + const ModuleBase::Vector3& tau1, + const int start, + const int nw_tot, + ModuleBase::Vector3 dR) { - const int iat = ucell.itia2iat(T0, I0); - auto tau_a = atom0->tau[I0]; - GridD.Find_atom(ucell, tau_a, T0, I0); - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + // Create virtual atom_begin_row and atom_begin_col for the construction of atom pair + // In DeePKS, phialpha is used to save data, so it is safe to do this + int atom_begin_row[ucell.nat]; + int atom_begin_col[ucell.nat]; + for (int i = 0; i < ucell.nat; ++i) { - const int T1 = GridD.getType(ad); - const int I1 = GridD.getNatom(ad); - const int ibt = ucell.itia2iat(T1, I1); - auto tau_b = GridD.getAdjacentTau(ad); - const int iw1_start = ucell.itiaiw2iwt(T1, I1, 0); - const Atom* atom1 = &ucell.atoms[T1]; - auto R_index = GridD.getBox(ad); - - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - const double dist = (tau_b - tau_a).norm() * ucell.lat0; - if (dist > Rcut_Alpha + Rcut_AO1) - { - continue; - } - // Create virtual atom_begin_row and atom_begin_col for the construction of atom pair - // In DeePKS, phialpha is used to save data, so it is safe to do this - int atom_begin_row[ucell.nat]; - int atom_begin_col[ucell.nat]; - for (int i = 0; i < ucell.nat; ++i) - { - atom_begin_row[i] = -1; - atom_begin_col[i] = pv->atom_begin_col[i]; - } - hamilt::AtomPair - pair(iat, ibt, R_index.x, R_index.y, R_index.z, atom_begin_row, atom_begin_col, ucell.nat); - // Notice: in AtomPair, the usage is set_size(ncol, nrow) - pair.set_size(nw_alpha, atom1->nw * PARAM.globalv.npol); - phialpha[0]->insert_pair(pair); + atom_begin_row[i] = -1; + atom_begin_col[i] = pv->atom_begin_col[i]; } + hamilt::AtomPair pair(iat, ibt, dR.x, dR.y, dR.z, atom_begin_row, atom_begin_col, ucell.nat); + // Notice: in AtomPair, the usage is set_size(ncol, nrow) + pair.set_size(nw_alpha, nw_tot); + phialpha[0]->insert_pair(pair); } - } + ); phialpha[0]->allocate(nullptr, true); // whether to calculate the derivative of phialpha @@ -105,9 +90,6 @@ void DeePKS_domain::build_phialpha(const bool& cal_deri, ModuleBase::TITLE("DeePKS_domain", "build_phialpha"); ModuleBase::timer::tick("DeePKS_domain", "build_phialpha"); - // cutoff for alpha is same for all types of atoms - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - // Total number of atomic basis of projected orbitals // nw_alpha will be used frequently, better to add a function in Numerical Orbital to get it int nw_alpha = 0; @@ -116,97 +98,87 @@ void DeePKS_domain::build_phialpha(const bool& cal_deri, nw_alpha += orb.Alpha[0].getNchi(l) * (2 * l + 1); } - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad1( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt, + const ModuleBase::Vector3& tau1, + const int start, + const int nw_tot, + ModuleBase::Vector3 dR) { - const int iat = ucell.itia2iat(T0, I0); - auto tau_a = atom0->tau[I0]; - GridD.Find_atom(ucell, tau_a, T0, I0); - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) - { - const int T1 = GridD.getType(ad); - const int I1 = GridD.getNatom(ad); - const int ibt = ucell.itia2iat(T1, I1); - auto tau_b = GridD.getAdjacentTau(ad); - const int iw1_start = ucell.itiaiw2iwt(T1, I1, 0); - const Atom* atom1 = &ucell.atoms[T1]; - auto R_index = GridD.getBox(ad); - int R[3] = {R_index.x, R_index.y, R_index.z}; - - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - const double dist = (tau_b - tau_a).norm() * ucell.lat0; - if (dist > Rcut_Alpha + Rcut_AO1) - { - continue; - } + int R[3] = {dR.x, dR.y, dR.z}; + const int T1 = ucell.iat2it[ibt]; + const Atom* atom1 = &ucell.atoms[T1]; - double* data_pointer = phialpha[0]->data(iat, ibt, R); - std::vector grad_pointer(3); - if (cal_deri) + double* data_pointer = phialpha[0]->data(iat, ibt, R); + std::vector grad_pointer(3); + if (cal_deri) + { + for (int i = 0; i < 3; ++i) { - for (int i = 0; i < 3; ++i) - { - grad_pointer[i] = phialpha[i + 1]->data(iat, ibt, R); - } + grad_pointer[i] = phialpha[i + 1]->data(iat, ibt, R); } + } - // Calculate phialpha - // Get all indexes of atomic basis on the neighbour atom in this core - // Notice that atom pair (a,b) and (b,a) are different when the former is changed to projected orbitals - // So we need both row and col indexes for complete calculation - auto all_indexes = pv->get_indexes_row(ibt); - auto col_indexes = pv->get_indexes_col(ibt); - all_indexes.insert(all_indexes.end(), col_indexes.begin(), col_indexes.end()); - std::sort(all_indexes.begin(), all_indexes.end()); - all_indexes.erase(std::unique(all_indexes.begin(), all_indexes.end()), all_indexes.end()); // for unique - - // inner loop : all atomic basis on the adjacent atom ad - for (int iw1l = 0; iw1l < all_indexes.size(); iw1l += PARAM.globalv.npol) - { - const int iw1 = all_indexes[iw1l] / PARAM.globalv.npol; + // Calculate phialpha + // Get all indexes of atomic basis on the neighbour atom in this core + // Notice that atom pair (a,b) and (b,a) are different when the former is changed to projected orbitals + // So we need both row and col indexes for complete calculation + auto all_indexes = pv->get_indexes_row(ibt); + auto col_indexes = pv->get_indexes_col(ibt); + all_indexes.insert(all_indexes.end(), col_indexes.begin(), col_indexes.end()); + std::sort(all_indexes.begin(), all_indexes.end()); + all_indexes.erase(std::unique(all_indexes.begin(), all_indexes.end()), all_indexes.end()); // for unique + + // inner loop : all atomic basis on the adjacent atom ad + for (int iw1l = 0; iw1l < all_indexes.size(); iw1l += PARAM.globalv.npol) + { + const int iw1 = all_indexes[iw1l] / PARAM.globalv.npol; - std::vector> nlm; - // 2D, dim 0 contains the overlap - // dim 1-3 contains the gradient of overlap + std::vector> nlm; + // 2D, dim 0 contains the overlap + // dim 1-3 contains the gradient of overlap - const int L1 = atom1->iw2l[iw1]; - const int N1 = atom1->iw2n[iw1]; - const int m1 = atom1->iw2m[iw1]; + const int L1 = atom1->iw2l[iw1]; + const int N1 = atom1->iw2n[iw1]; + const int m1 = atom1->iw2m[iw1]; - // convert m (0,1,...2l) to M (-l, -l+1, ..., l-1, l) - const int M1 = (m1 % 2 == 0) ? -m1 / 2 : (m1 + 1) / 2; + // convert m (0,1,...2l) to M (-l, -l+1, ..., l-1, l) + const int M1 = (m1 % 2 == 0) ? -m1 / 2 : (m1 + 1) / 2; - const ModuleBase::Vector3 dtau = tau_a - tau_b; - const int T0_fixed = 0; // All the projected orbitals are the same, use 0 here - overlap_orb_alpha.snap(T1, L1, N1, M1, T0_fixed, dtau * ucell.lat0, cal_deri, nlm); + const ModuleBase::Vector3 dtau = tau0 - tau1; + const int T0_fixed = 0; // All the projected orbitals are the same, use 0 here + overlap_orb_alpha.snap(T1, L1, N1, M1, T0_fixed, dtau * ucell.lat0, cal_deri, nlm); - const int index_begin = all_indexes[iw1l] * nw_alpha * PARAM.globalv.npol; - for (int iw0 = 0; iw0 < nw_alpha; iw0++) + const int index_begin = all_indexes[iw1l] * nw_alpha * PARAM.globalv.npol; + for (int iw0 = 0; iw0 < nw_alpha; iw0++) + { + data_pointer[index_begin + iw0] = nlm[0][iw0]; + if (cal_deri) { - data_pointer[index_begin + iw0] = nlm[0][iw0]; + grad_pointer[0][index_begin + iw0] = nlm[1][iw0]; + grad_pointer[1][index_begin + iw0] = nlm[2][iw0]; + grad_pointer[2][index_begin + iw0] = nlm[3][iw0]; + } + if (PARAM.globalv.npol == 2) + { + data_pointer[index_begin + iw0 + nw_alpha] = nlm[0][iw0]; if (cal_deri) { - grad_pointer[0][index_begin + iw0] = nlm[1][iw0]; - grad_pointer[1][index_begin + iw0] = nlm[2][iw0]; - grad_pointer[2][index_begin + iw0] = nlm[3][iw0]; - } - if (PARAM.globalv.npol == 2) - { - data_pointer[index_begin + iw0 + nw_alpha] = nlm[0][iw0]; - if (cal_deri) - { - grad_pointer[0][index_begin + iw0 + nw_alpha] = nlm[1][iw0]; - grad_pointer[1][index_begin + iw0 + nw_alpha] = nlm[2][iw0]; - grad_pointer[2][index_begin + iw0 + nw_alpha] = nlm[3][iw0]; - } + grad_pointer[0][index_begin + iw0 + nw_alpha] = nlm[1][iw0]; + grad_pointer[1][index_begin + iw0 + nw_alpha] = nlm[2][iw0]; + grad_pointer[2][index_begin + iw0 + nw_alpha] = nlm[3][iw0]; } } - } // end iw - } + } + } // end iw } - } + ); ModuleBase::timer::tick("DeePKS_domain", "build_phialpha"); return; diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h index 70129996fc..4be54252b6 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h @@ -20,7 +20,7 @@ namespace DeePKS_domain // 1. allocate_phialpha, which allocates memory for phialpha // 2. build_phialpha, which calculates the overlap // between atomic basis and projector alpha : -// which will be used in calculating pdm, gdmx, H_V_delta, F_delta; +// which will be used in calculating pdm, gdmx, V_delta, F_delta; // 3. check_phialpha, which prints the results into .dat files // for checking diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp index 2736786c8b..be81262fa1 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp @@ -2,6 +2,7 @@ #include "deepks_spre.h" +#include "deepks_iterate.h" #include "module_base/constants.h" #include "module_base/libm/libm.h" #include "module_base/parallel_reduce.h" @@ -38,176 +39,139 @@ void DeePKS_domain::cal_gdmepsl(const int lmaxd, gdmepsl = torch::zeros({6, inlmax, nm, nm}, torch::dtype(torch::kFloat64)); auto accessor = gdmepsl.accessor(); - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) { - const int iat = ucell.itia2iat(T0, I0); // on which alpha is located - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) + double r1[3] = {0, 0, 0}; + double r2[3] = {0, 0, 0}; + r1[0] = (tau1.x - tau0.x); + r1[1] = (tau1.y - tau0.y); + r1[2] = (tau1.z - tau0.z); + r2[0] = (tau2.x - tau0.x); + r2[1] = (tau2.y - tau0.y); + r2[2] = (tau2.z - tau0.z); + auto row_indexes = pv.get_indexes_row(ibt1); + auto col_indexes = pv.get_indexes_col(ibt2); + if (row_indexes.size() * col_indexes.size() == 0) { - const int T1 = GridD.getType(ad1); - const int I1 = GridD.getNatom(ad1); - const int ibt1 = ucell.itia2iat(T1, I1); // on which chi_mu is located - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - const double Rcut_AO1 = orb.Phi[T1].getRcut(); + return; // to next loop + } - ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); + double* dm_current = nullptr; + int dRx = 0; + int dRy = 0; + int dRz = 0; + if constexpr (std::is_same>::value) + { + dRx = (dR2 - dR1).x; + dRy = (dR2 - dR1).y; + dRz = (dR2 - dR1).z; + } + ModuleBase::Vector3 dR(dRx, dRy, dRz); - for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) + hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); + dm_pair.allocate(nullptr, 1); + for (int ik = 0; ik < nks; ik++) + { + TK kphase = TK(0); + if constexpr (std::is_same::value) { - const int T2 = GridD.getType(ad2); - const int I2 = GridD.getNatom(ad2); - const int start2 = ucell.itiaiw2iwt(T2, I2, 0); - const int ibt2 = ucell.itia2iat(T2, I2); - const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); - const Atom* atom2 = &ucell.atoms[T2]; - const int nw2_tot = atom2->nw * PARAM.globalv.npol; - ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); - - const double Rcut_AO2 = orb.Phi[T2].getRcut(); - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - const double dist2 = (tau2 - tau0).norm() * ucell.lat0; - - if (dist1 > Rcut_Alpha + Rcut_AO1 || dist2 > Rcut_Alpha + Rcut_AO2) - { - continue; - } - - double r0[3]; - double r1[3]; - r1[0] = (tau1.x - tau0.x); - r1[1] = (tau1.y - tau0.y); - r1[2] = (tau1.z - tau0.z); - r0[0] = (tau2.x - tau0.x); - r0[1] = (tau2.y - tau0.y); - r0[2] = (tau2.z - tau0.z); - auto row_indexes = pv.get_indexes_row(ibt1); - auto col_indexes = pv.get_indexes_col(ibt2); - if (row_indexes.size() * col_indexes.size() == 0) - { - continue; - } - - double* dm_current; - int dRx; - int dRy; - int dRz; - if constexpr (std::is_same::value) - { - dRx = 0; - dRy = 0; - dRz = 0; - } - else - { - dRx = (dR2 - dR1).x; - dRy = (dR2 - dR1).y; - dRz = (dR2 - dR1).z; - } - ModuleBase::Vector3 dR(dRx, dRy, dRz); - - hamilt::AtomPair dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv); - dm_pair.allocate(nullptr, 1); - for (int ik = 0; ik < nks; ik++) - { - TK kphase; - if constexpr (std::is_same::value) - { - kphase = 1.0; - } - else - { - const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = TK(cosp, sinp); - } - if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) - { - dm_pair.add_from_matrix(dm[ik].data(), pv.get_row_size(), kphase, 1); - } - else - { - dm_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); - } - } + kphase = 1.0; + } + else + { + const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = TK(cosp, sinp); + } + if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver)) + { + dm_pair.add_from_matrix(dm[ik].data(), pv.get_row_size(), kphase, 1); + } + else + { + dm_pair.add_from_matrix(dm[ik].data(), pv.get_col_size(), kphase, 0); + } + } - dm_current = dm_pair.get_pointer(); + dm_current = dm_pair.get_pointer(); - hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); - hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); - if (overlap_1 == nullptr || overlap_2 == nullptr) - { - continue; - } - std::vector*> grad_overlap_1(3); - std::vector*> grad_overlap_2(3); + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + if (overlap_1 == nullptr || overlap_2 == nullptr) + { + return; // to next loop + } + std::vector*> grad_overlap_1(3); + std::vector*> grad_overlap_2(3); - assert(overlap_1->get_col_size() == overlap_2->get_col_size()); + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - for (int i = 0; i < 3; ++i) - { - grad_overlap_1[i] = phialpha[i + 1]->find_matrix(iat, ibt1, dR1); - grad_overlap_2[i] = phialpha[i + 1]->find_matrix(iat, ibt2, dR2); - } + for (int i = 0; i < 3; ++i) + { + grad_overlap_1[i] = phialpha[i + 1]->find_matrix(iat, ibt1, dR1); + grad_overlap_2[i] = phialpha[i + 1]->find_matrix(iat, ibt2, dR2); + } - for (int iw1 = 0; iw1 < row_indexes.size(); ++iw1) + for (int iw1 = 0; iw1 < row_indexes.size(); ++iw1) + { + for (int iw2 = 0; iw2 < col_indexes.size(); ++iw2) + { + int ib = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) { - for (int iw2 = 0; iw2 < col_indexes.size(); ++iw2) + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - int ib = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + const int inl = inl_index[ucell.iat2it[iat]](ucell.iat2ia[iat], L0, N0); + const int nm = 2 * L0 + 1; + for (int m1 = 0; m1 < nm; ++m1) { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + for (int m2 = 0; m2 < nm; ++m2) { - const int inl = inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; - for (int m1 = 0; m1 < nm; ++m1) + int mm = 0; + for (int ipol = 0; ipol < 3; ipol++) { - for (int m2 = 0; m2 < nm; ++m2) + for (int jpol = ipol; jpol < 3; jpol++) { - int mm = 0; - for (int ipol = 0; ipol < 3; ipol++) - { - for (int jpol = ipol; jpol < 3; jpol++) - { - accessor[mm][inl][m2][m1] - += ucell.lat0 * *dm_current - * (grad_overlap_2[jpol]->get_value(col_indexes[iw2], ib + m2) - * overlap_1->get_value(row_indexes[iw1], ib + m1) - * r0[ipol]); - accessor[mm][inl][m2][m1] - += ucell.lat0 * *dm_current - * (overlap_2->get_value(col_indexes[iw2], ib + m1) - * grad_overlap_1[jpol]->get_value(row_indexes[iw1], - ib + m2) - * r1[ipol]); - mm++; - } - } + accessor[mm][inl][m2][m1] + += ucell.lat0 * *dm_current + * (grad_overlap_2[jpol]->get_value(col_indexes[iw2], ib + m2) + * overlap_1->get_value(row_indexes[iw1], ib + m1) * r2[ipol]); + accessor[mm][inl][m2][m1] + += ucell.lat0 * *dm_current + * (overlap_2->get_value(col_indexes[iw2], ib + m1) + * grad_overlap_1[jpol]->get_value(row_indexes[iw1], ib + m2) + * r1[ipol]); + mm++; } } - ib += nm; } } - assert(ib == overlap_1->get_col_size()); - dm_current++; - } // iw2 - } // iw1 - } // ad2 - } // ad1 - } // I0 - } // T0 + ib += nm; + } + } + assert(ib == overlap_1->get_col_size()); + dm_current++; + } // iw2 + } // iw1 + } + ); #ifdef __MPI Parallel_Reduce::reduce_all(gdmepsl.data_ptr(), 6 * inlmax * nm * nm); @@ -255,14 +219,15 @@ void DeePKS_domain::cal_gvepsl(const int nat, const int* inl_l, const std::vector& gevdm, const torch::Tensor& gdmepsl, - torch::Tensor& gvepsl) + torch::Tensor& gvepsl, + const int rank) { ModuleBase::TITLE("DeePKS_domain", "cal_gvepsl"); ModuleBase::timer::tick("DeePKS_domain", "cal_gvepsl"); // dD/d\epsilon_{\alpha\beta}, tensor vector form of gdmepsl std::vector gdmepsl_vector; auto accessor = gdmepsl.accessor(); - if (GlobalV::MY_RANK == 0) + if (rank == 0) { // make gdmx as tensor int nlmax = inlmax / nat; @@ -318,12 +283,12 @@ void DeePKS_domain::cal_gvepsl(const int nat, return; } -void DeePKS_domain::check_gvepsl(const torch::Tensor& gvepsl) +void DeePKS_domain::check_gvepsl(const torch::Tensor& gvepsl, const int rank) { std::stringstream ss; std::ofstream ofs; - if (GlobalV::MY_RANK != 0) + if (rank != 0) { return; } diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.h b/source/module_hamilt_lcao/module_deepks/deepks_spre.h index 24083b5a98..396c3d79cb 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.h @@ -55,9 +55,10 @@ void cal_gvepsl(const int nat, const int* inl_l, const std::vector& gevdm, const torch::Tensor& gdmepsl, - torch::Tensor& gvepsl); + torch::Tensor& gvepsl, + const int rank); -void check_gvepsl(const torch::Tensor& gvepsl); +void check_gvepsl(const torch::Tensor& gvepsl, const int rank); } // namespace DeePKS_domain #endif #endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp index 1d6ee3ecae..c76a45dc2f 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp @@ -19,7 +19,7 @@ // calculating sum of correction band energies template void DeePKS_domain::cal_e_delta_band(const std::vector>& dm, - const std::vector>& H_V_delta, + const std::vector>& V_delta, const int nks, const Parallel_Orbitals* pv, double& e_delta_band) @@ -49,14 +49,14 @@ void DeePKS_domain::cal_e_delta_band(const std::vector>& dm, { for (int is = 0; is < dm.size(); ++is) // dm.size() == PARAM.inp.nspin { - e_delta_band_tmp += dm[is][nu * pv->nrow + mu] * H_V_delta[0][iic]; + e_delta_band_tmp += dm[is][nu * pv->nrow + mu] * V_delta[0][iic]; } } else { for (int ik = 0; ik < nks; ik++) { - e_delta_band_tmp += dm[ik][nu * pv->nrow + mu] * H_V_delta[ik][iic]; + e_delta_band_tmp += dm[ik][nu * pv->nrow + mu] * V_delta[ik][iic]; } } } @@ -78,13 +78,13 @@ void DeePKS_domain::cal_e_delta_band(const std::vector>& dm, } template void DeePKS_domain::cal_e_delta_band(const std::vector>& dm, - const std::vector>& H_V_delta, + const std::vector>& V_delta, const int nks, const Parallel_Orbitals* pv, double& e_delta_band); template void DeePKS_domain::cal_e_delta_band>( const std::vector>>& dm, - const std::vector>>& H_V_delta, + const std::vector>>& V_delta, const int nks, const Parallel_Orbitals* pv, double& e_delta_band); diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h index 0022d49a4e..df922c6980 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h @@ -16,7 +16,7 @@ namespace DeePKS_domain /// calculate tr(\rho V_delta) template void cal_e_delta_band(const std::vector>& dm, - const std::vector>& H_V_delta, + const std::vector>& V_delta, const int nks, const Parallel_Orbitals* pv, double& e_delta_band); diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp index 2687cad635..45358a225e 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp @@ -10,6 +10,7 @@ #include "deepks_vdpre.h" #include "LCAO_deepks_io.h" // mohan add 2024-07-22 +#include "deepks_iterate.h" #include "module_base/blas_connector.h" #include "module_base/constants.h" #include "module_base/libm/libm.h" @@ -44,142 +45,103 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal, constexpr torch::Dtype dtype = std::is_same::value ? torch::kFloat64 : torch::kComplexDouble; - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - torch::Tensor v_delta_pdm = torch::zeros({nks, nlocal, nlocal, inlmax, (2 * lmaxd + 1), (2 * lmaxd + 1)}, torch::dtype(dtype)); auto accessor = v_delta_pdm.accessor::value, double, c10::complex>, 6>(); - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) { - const int iat = ucell.itia2iat(T0, I0); - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - for (int ad1 = 0; ad1 < GridD.getAdjacentNum() + 1; ++ad1) + const int T0 = ucell.iat2it[iat]; + const int I0 = ucell.iat2ia[iat]; + if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr + || phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) { - const int T1 = GridD.getType(ad1); - const int I1 = GridD.getNatom(ad1); - const int ibt1 = ucell.itia2iat(T1, I1); - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad1); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - if (dist1 >= Rcut_Alpha + Rcut_AO1) - { - continue; - } - - ModuleBase::Vector3 dR1(GridD.getBox(ad1).x, GridD.getBox(ad1).y, GridD.getBox(ad1).z); + return; // to next loop + } - if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr) + for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + { + const int iw1_all = start1 + iw1; // this is \mu + const int iw1_local = pv.global2local_row(iw1_all); + if (iw1_local < 0) { continue; } - - for (int ad2 = 0; ad2 < GridD.getAdjacentNum() + 1; ad2++) + for (int iw2 = 0; iw2 < nw2_tot; ++iw2) { - const int T2 = GridD.getType(ad2); - const int I2 = GridD.getNatom(ad2); - const int ibt2 = ucell.itia2iat(T2, I2); - const int start2 = ucell.itiaiw2iwt(T2, I2, 0); - const ModuleBase::Vector3 tau2 = GridD.getAdjacentTau(ad2); - const Atom* atom2 = &ucell.atoms[T2]; - const int nw2_tot = atom2->nw * PARAM.globalv.npol; - - const double Rcut_AO2 = orb.Phi[T2].getRcut(); - const double dist2 = (tau2 - tau0).norm() * ucell.lat0; - - if (dist2 >= Rcut_Alpha + Rcut_AO2) + const int iw2_all = start2 + iw2; // this is \nu + const int iw2_local = pv.global2local_col(iw2_all); + if (iw2_local < 0) { continue; } - ModuleBase::Vector3 dR2(GridD.getBox(ad2).x, GridD.getBox(ad2).y, GridD.getBox(ad2).z); - - if (phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) - { - continue; - } + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + for (int ik = 0; ik < nks; ik++) { - const int iw1_all = start1 + iw1; // this is \mu - const int iw1_local = pv.global2local_row(iw1_all); - if (iw1_local < 0) + int ib = 0; + std::complex kphase = std::complex(1.0, 0.0); + if constexpr (std::is_same>::value) { - continue; + const double arg + = -(kvec_d[ik] * ModuleBase::Vector3(dR1 - dR2)) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = std::complex(cosp, sinp); } - for (int iw2 = 0; iw2 < nw2_tot; ++iw2) + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) { - const int iw2_all = start2 + iw2; // this is \nu - const int iw2_local = pv.global2local_col(iw2_all); - if (iw2_local < 0) - { - continue; - } - - hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); - hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); - assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - - for (int ik = 0; ik < nks; ik++) + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - int ib = 0; - std::complex kphase = std::complex(1.0, 0.0); - if constexpr (std::is_same>::value) - { - const double arg - = -(kvec_d[ik] * ModuleBase::Vector3(dR1 - dR2)) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = std::complex(cosp, sinp); - } - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + const int inl = inl_index[T0](I0, L0, N0); + const int nm = 2 * L0 + 1; + for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d { - const int inl = inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; - - for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d + if constexpr (std::is_same::value) + { + accessor[ik][iw1][iw2][inl][m1][m2] += overlap_1->get_value(iw1, ib + m1) + * overlap_2->get_value(iw2, ib + m2); + } + else { - for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d - { - if constexpr (std::is_same::value) - { - accessor[ik][iw1][iw2][inl][m1][m2] - += overlap_1->get_value(iw1, ib + m1) - * overlap_2->get_value(iw2, ib + m2); - } - else - { - c10::complex tmp; - tmp = overlap_1->get_value(iw1, ib + m1) - * overlap_2->get_value(iw2, ib + m2) - * kphase; // from std::complex to c10::complex - accessor[ik][iw1][iw2][inl][m1][m2] += tmp; - } - } + c10::complex tmp; + tmp = overlap_1->get_value(iw1, ib + m1) + * overlap_2->get_value(iw2, ib + m2) + * kphase; // from std::complex to c10::complex + accessor[ik][iw1][iw2][inl][m1][m2] += tmp; } - ib += nm; } } - } // ik - } // iw2 - } // iw1 - } // ad2 - } // ad1 + ib += nm; + } + } + } // ik + } // iw2 + } // iw1 } - } + ); #ifdef __MPI const int size = nks * nlocal * nlocal * inlmax * (2 * lmaxd + 1) * (2 * lmaxd + 1); TK* data_ptr; @@ -335,98 +297,74 @@ void DeePKS_domain::prepare_phialpha(const int nlocal, int mmax = 2 * lmaxd + 1; phialpha_out = torch::zeros({nat, nlmax, nks, nlocal, mmax}, dtype); - // cutoff for alpha is same for all types of atoms - const double Rcut_Alpha = orb.Alpha[0].getRcut(); - - for (int T0 = 0; T0 < ucell.ntype; T0++) - { - Atom* atom0 = &ucell.atoms[T0]; - for (int I0 = 0; I0 < atom0->na; I0++) + DeePKS_domain::iterate_ad1( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt, + const ModuleBase::Vector3& tau, + const int start, + const int nw_tot, + ModuleBase::Vector3 dR) { - // iat: atom index on which |alpha> is located - const int iat = ucell.itia2iat(T0, I0); - const ModuleBase::Vector3 tau0 = atom0->tau[I0]; - GridD.Find_atom(ucell, atom0->tau[I0], T0, I0); - - // outermost loop : find all adjacent atoms - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + if (phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) { - const int T1 = GridD.getType(ad); - const int I1 = GridD.getNatom(ad); - const int ibt = ucell.itia2iat(T1, I1); - const int start1 = ucell.itiaiw2iwt(T1, I1, 0); - const double Rcut_AO1 = orb.Phi[T1].getRcut(); - - const ModuleBase::Vector3 tau1 = GridD.getAdjacentTau(ad); - const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw * PARAM.globalv.npol; - - const double dist1 = (tau1 - tau0).norm() * ucell.lat0; - - if (dist1 > Rcut_Alpha + Rcut_AO1) - { - continue; - } - - ModuleBase::Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + return; // to next loop + } - if (phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) + // middle loop : all atomic basis on the adjacent atom ad + for (int iw1 = 0; iw1 < nw_tot; ++iw1) + { + const int iw1_all = start + iw1; + const int iw1_local = pv.global2local_row(iw1_all); + const int iw2_local = pv.global2local_col(iw1_all); + if (iw1_local < 0 || iw2_local < 0) { continue; } + hamilt::BaseMatrix* overlap = phialpha[0]->find_matrix(iat, ibt, dR); - // middle loop : all atomic basis on the adjacent atom ad - for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + for (int ik = 0; ik < nks; ik++) { - const int iw1_all = start1 + iw1; - const int iw1_local = pv.global2local_row(iw1_all); - const int iw2_local = pv.global2local_col(iw1_all); - if (iw1_local < 0 || iw2_local < 0) + std::complex kphase = std::complex(1.0, 0.0); + if constexpr (std::is_same>::value) { - continue; + const double arg = -(kvec_d[ik] * ModuleBase::Vector3(dR)) * ModuleBase::TWO_PI; + double sinp, cosp; + ModuleBase::libm::sincos(arg, &sinp, &cosp); + kphase = std::complex(cosp, sinp); } - hamilt::BaseMatrix* overlap = phialpha[0]->find_matrix(iat, ibt, dR); - - for (int ik = 0; ik < nks; ik++) + int ib = 0; + int nl = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) { - std::complex kphase = std::complex(1.0, 0.0); - if constexpr (std::is_same>::value) + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) { - const double arg = -(kvec_d[ik] * ModuleBase::Vector3(dR)) * ModuleBase::TWO_PI; - double sinp, cosp; - ModuleBase::libm::sincos(arg, &sinp, &cosp); - kphase = std::complex(cosp, sinp); - } - int ib = 0; - int nl = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + const int nm = 2 * L0 + 1; + for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d { - const int nm = 2 * L0 + 1; - - for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d + if constexpr (std::is_same::value) { - if constexpr (std::is_same::value) - { - phialpha_out[iat][nl][ik][iw1_all][m1] = overlap->get_value(iw1, ib + m1); - } - else - { - c10::complex tmp; - tmp = overlap->get_value(iw1, ib + m1) * kphase; - phialpha_out.index_put_({iat, nl, ik, iw1_all, m1}, tmp); - } + phialpha_out[iat][nl][ik][iw1_all][m1] = overlap->get_value(iw1, ib + m1); + } + else + { + c10::complex tmp; + tmp = overlap->get_value(iw1, ib + m1) * kphase; + phialpha_out.index_put_({iat, nl, ik, iw1_all, m1}, tmp); } - ib += nm; - nl++; } + ib += nm; + nl++; } - } // end ik - } // end iw - } // end ad - } // end I0 - } // end T0 + } + } // end ik + } // end iw + } + ); #ifdef __MPI int size = nat * nlmax * nks * nlocal * mmax; diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp index 7f3857333f..86247bc4eb 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -12,21 +12,25 @@ namespace Test_Deepks Grid_Driver GridD(PARAM.input.test_deconstructor, PARAM.input.test_grid); } -test_deepks::test_deepks() +template +test_deepks::test_deepks() { } -test_deepks::~test_deepks() +template +test_deepks::~test_deepks() { } -void test_deepks::check_dstable() +template +void test_deepks::check_dstable() { // OGT.talpha.print_Table_DSR(ORB); // this->compare_with_ref("S_I_mu_alpha.dat","S_I_mu_alpha_ref.dat"); } -void test_deepks::check_phialpha() +template +void test_deepks::check_phialpha() { std::vector na; na.resize(ucell.ntype); @@ -34,7 +38,7 @@ void test_deepks::check_phialpha() { na[it] = ucell.atoms[it].na; } - this->ld.init(ORB, ucell.nat, ucell.ntype, kv.nkstot, ParaO, na); + this->ld.init(ORB, ucell.nat, ucell.ntype, kv.nkstot, ParaO, na, GlobalV::ofs_running); DeePKS_domain::allocate_phialpha(PARAM.input.cal_force, ucell, ORB, Test_Deepks::GridD, &ParaO, this->ld.phialpha); @@ -60,49 +64,40 @@ void test_deepks::check_phialpha() this->compare_with_ref("dphialpha_z.dat", "dphialpha_z_ref.dat"); } -void test_deepks::read_dm() +template +void test_deepks::read_dm(const int nks) { - std::ifstream ifs("dm"); - dm.resize(1); - dm[0].create(PARAM.sys.nlocal, PARAM.sys.nlocal); - - for (int mu = 0; mu < PARAM.sys.nlocal; mu++) - { - for (int nu = 0; nu < PARAM.sys.nlocal; nu++) - { - double c; - ifs >> c; - dm[0](mu, nu) = c; - } - } -} - -void test_deepks::read_dm_k(const int nks) -{ - dm_k.resize(nks); + dm.resize(nks); std::stringstream ss; for (int ik = 0; ik < nks; ik++) { ss.str(""); - ss << "dm_" << ik; + if (nks == 1) + { + ss << "dm"; + } + else + { + ss << "dm_" << ik; + } std::ifstream ifs(ss.str().c_str()); - dm_k[ik].create(PARAM.sys.nlocal, PARAM.sys.nlocal); + dm[ik].create(PARAM.sys.nlocal, PARAM.sys.nlocal); for (int mu = 0; mu < PARAM.sys.nlocal; mu++) { for (int nu = 0; nu < PARAM.sys.nlocal; nu++) { - std::complex c; + T c; ifs >> c; - dm_k[ik](mu, nu) = c; + dm[ik](mu, nu) = c; } } } } -void test_deepks::set_dm_new() +template +void test_deepks::set_dm_new() { - // dm_gamma dm_new.resize(dm.size()); for (int i = 0; i < dm.size(); i++) { @@ -111,119 +106,68 @@ void test_deepks::set_dm_new() } } -void test_deepks::set_dm_k_new() +template +void test_deepks::set_p_elec_DM() { - // dm_k - dm_k_new.resize(dm_k.size()); - for (int i = 0; i < dm_k.size(); i++) + int nk = 1; + const int nspin = PARAM.inp.nspin; + if (PARAM.sys.gamma_only_local) { - dm_k_new[i].resize(dm_k[i].nr * dm_k[i].nc); - dm_k_new[i].assign(dm_k[i].c, dm_k[i].c + dm_k[i].nr * dm_k[i].nc); + nk = nspin; + this->p_elec_DM = new elecstate::DensityMatrix(&ParaO, nspin); } -} - -void test_deepks::set_p_elec_DM() -{ - // gamma - int nspin = PARAM.inp.nspin; - this->p_elec_DM = new elecstate::DensityMatrix(&ParaO, nspin); - p_elec_DM->init_DMR(&Test_Deepks::GridD, &ucell); - for (int ik = 0; ik < nspin; ik++) + else { - p_elec_DM->set_DMK_pointer(ik, dm_new[ik].data()); + nk = kv.nkstot; + this->p_elec_DM + = new elecstate::DensityMatrix(&ParaO, nspin, kv.kvec_d, kv.nkstot / PARAM.inp.nspin); } - p_elec_DM->cal_DMR(); -} + p_elec_DM->init_DMR(&Test_Deepks::GridD, &ucell); -void test_deepks::set_p_elec_DM_k() -{ - // multi k - this->p_elec_DM_k = new elecstate::DensityMatrix, double>(&ParaO, - PARAM.inp.nspin, - kv.kvec_d, - kv.nkstot / PARAM.inp.nspin); - p_elec_DM_k->init_DMR(&Test_Deepks::GridD, &ucell); - for (int ik = 0; ik < kv.nkstot; ++ik) + for (int ik = 0; ik < nk; ik++) { - p_elec_DM_k->set_DMK_pointer(ik, dm_k_new[ik].data()); + p_elec_DM->set_DMK_pointer(ik, dm_new[ik].data()); } - p_elec_DM_k->cal_DMR(); + p_elec_DM->cal_DMR(); } -void test_deepks::check_pdm() +template +void test_deepks::check_pdm() { - if (PARAM.sys.gamma_only_local) - { - this->read_dm(); - this->set_dm_new(); - this->set_p_elec_DM(); - DeePKS_domain::cal_pdm(this->ld.init_pdm, - this->ld.inlmax, - this->ld.lmaxd, - this->ld.inl_l, - this->ld.inl_index, - p_elec_DM, - this->ld.phialpha, - ucell, - ORB, - Test_Deepks::GridD, - ParaO, - this->ld.pdm); - } - else - { - this->read_dm_k(kv.nkstot); - this->set_dm_k_new(); - this->set_p_elec_DM_k(); - DeePKS_domain::cal_pdm(this->ld.init_pdm, - this->ld.inlmax, - this->ld.lmaxd, - this->ld.inl_l, - this->ld.inl_index, - p_elec_DM_k, - this->ld.phialpha, - ucell, - ORB, - Test_Deepks::GridD, - ParaO, - this->ld.pdm); - } + this->read_dm(kv.nkstot); + this->set_dm_new(); + this->set_p_elec_DM(); + DeePKS_domain::cal_pdm(this->ld.init_pdm, + this->ld.inlmax, + this->ld.lmaxd, + this->ld.inl_l, + this->ld.inl_index, + p_elec_DM, + this->ld.phialpha, + ucell, + ORB, + Test_Deepks::GridD, + ParaO, + this->ld.pdm); DeePKS_domain::check_pdm(this->ld.inlmax, this->ld.inl_l, this->ld.pdm); this->compare_with_ref("pdm.dat", "pdm_ref.dat"); } -void test_deepks::check_gdmx(torch::Tensor& gdmx) +template +void test_deepks::check_gdmx(torch::Tensor& gdmx) { - if (PARAM.sys.gamma_only_local) - { - DeePKS_domain::cal_gdmx(this->ld.lmaxd, - this->ld.inlmax, - kv.nkstot, - kv.kvec_d, - this->ld.phialpha, - this->ld.inl_index, - dm_new, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - gdmx); - } - else - { - DeePKS_domain::cal_gdmx(this->ld.lmaxd, - this->ld.inlmax, - kv.nkstot, - kv.kvec_d, - this->ld.phialpha, - this->ld.inl_index, - dm_k_new, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - gdmx); - } + DeePKS_domain::cal_gdmx(this->ld.lmaxd, + this->ld.inlmax, + kv.nkstot, + kv.kvec_d, + this->ld.phialpha, + this->ld.inl_index, + dm_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmx); DeePKS_domain::check_gdmx(gdmx); for (int ia = 0; ia < ucell.nat; ia++) @@ -251,38 +195,21 @@ void test_deepks::check_gdmx(torch::Tensor& gdmx) } } -void test_deepks::check_gdmepsl(torch::Tensor& gdmepsl) +template +void test_deepks::check_gdmepsl(torch::Tensor& gdmepsl) { - if (PARAM.sys.gamma_only_local) - { - DeePKS_domain::cal_gdmepsl(this->ld.lmaxd, - this->ld.inlmax, - kv.nkstot, - kv.kvec_d, - this->ld.phialpha, - this->ld.inl_index, - dm_new, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - gdmepsl); - } - else - { - DeePKS_domain::cal_gdmepsl(this->ld.lmaxd, - this->ld.inlmax, - kv.nkstot, - kv.kvec_d, - this->ld.phialpha, - this->ld.inl_index, - dm_k_new, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - gdmepsl); - } + DeePKS_domain::cal_gdmepsl(this->ld.lmaxd, + this->ld.inlmax, + kv.nkstot, + kv.kvec_d, + this->ld.phialpha, + this->ld.inl_index, + dm_new, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + gdmepsl); DeePKS_domain::check_gdmepsl(gdmepsl); for (int i = 0; i < 6; i++) @@ -297,7 +224,8 @@ void test_deepks::check_gdmepsl(torch::Tensor& gdmepsl) } } -void test_deepks::check_descriptor(std::vector& descriptor) +template +void test_deepks::check_descriptor(std::vector& descriptor) { DeePKS_domain::cal_descriptor(ucell.nat, this->ld.inlmax, @@ -305,17 +233,18 @@ void test_deepks::check_descriptor(std::vector& descriptor) this->ld.pdm, descriptor, this->ld.des_per_atom); - DeePKS_domain::check_descriptor(this->ld.inlmax, this->ld.des_per_atom, this->ld.inl_l, ucell, "./", descriptor); + DeePKS_domain::check_descriptor(this->ld.inlmax, this->ld.des_per_atom, this->ld.inl_l, ucell, "./", descriptor, 0); this->compare_with_ref("deepks_desc.dat", "descriptor_ref.dat"); } -void test_deepks::check_gvx(torch::Tensor& gdmx) +template +void test_deepks::check_gvx(torch::Tensor& gdmx) { std::vector gevdm; DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl_l, this->ld.pdm, gevdm); torch::Tensor gvx; - DeePKS_domain::cal_gvx(ucell.nat, this->ld.inlmax, this->ld.des_per_atom, this->ld.inl_l, gevdm, gdmx, gvx); - DeePKS_domain::check_gvx(gvx); + DeePKS_domain::cal_gvx(ucell.nat, this->ld.inlmax, this->ld.des_per_atom, this->ld.inl_l, gevdm, gdmx, gvx, 0); + DeePKS_domain::check_gvx(gvx, 0); for (int ia = 0; ia < ucell.nat; ia++) { @@ -341,7 +270,8 @@ void test_deepks::check_gvx(torch::Tensor& gdmx) } } -void test_deepks::check_gvepsl(torch::Tensor& gdmepsl) +template +void test_deepks::check_gvepsl(torch::Tensor& gdmepsl) { std::vector gevdm; DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl_l, this->ld.pdm, gevdm); @@ -352,8 +282,9 @@ void test_deepks::check_gvepsl(torch::Tensor& gdmepsl) this->ld.inl_l, gevdm, gdmepsl, - gvepsl); - DeePKS_domain::check_gvepsl(gvepsl); + gvepsl, + 0); + DeePKS_domain::check_gvepsl(gvepsl, 0); for (int i = 0; i < 6; i++) { @@ -367,28 +298,36 @@ void test_deepks::check_gvepsl(torch::Tensor& gdmepsl) } } -void test_deepks::check_edelta(std::vector& descriptor) +template +void test_deepks::check_edelta(std::vector& descriptor) { DeePKS_domain::load_model("model.ptg", ld.model_deepks); - if (PARAM.sys.gamma_only_local) + ld.allocate_V_delta(ucell.nat, kv.nkstot); + if (PARAM.inp.deepks_equiv) { - ld.allocate_V_delta(ucell.nat, 1); // 1 for gamma-only + DeePKS_domain::cal_edelta_gedm_equiv(ucell.nat, + this->ld.lmaxd, + this->ld.nmaxd, + this->ld.inlmax, + this->ld.des_per_atom, + this->ld.inl_l, + descriptor, + this->ld.gedm, + this->ld.E_delta, + 0); // 0 for rank } else { - ld.allocate_V_delta(ucell.nat, kv.nkstot); + DeePKS_domain::cal_edelta_gedm(ucell.nat, + this->ld.inlmax, + this->ld.des_per_atom, + this->ld.inl_l, + descriptor, + this->ld.pdm, + this->ld.model_deepks, + this->ld.gedm, + this->ld.E_delta); } - DeePKS_domain::cal_edelta_gedm(ucell.nat, - this->ld.lmaxd, - this->ld.nmaxd, - this->ld.inlmax, - this->ld.des_per_atom, - this->ld.inl_l, - descriptor, - this->ld.pdm, - this->ld.model_deepks, - this->ld.gedm, - this->ld.E_delta); std::ofstream ofs("E_delta.dat"); ofs << std::setprecision(10) << this->ld.E_delta << std::endl; @@ -399,61 +338,32 @@ void test_deepks::check_edelta(std::vector& descriptor) this->compare_with_ref("gedm.dat", "gedm_ref.dat"); } -void test_deepks::cal_H_V_delta() +template +void test_deepks::cal_V_delta() { - hamilt::HS_Matrix_K* hsk = new hamilt::HS_Matrix_K(&ParaO); + hamilt::HS_Matrix_K* hsk = new hamilt::HS_Matrix_K(&ParaO); hamilt::HContainer* hR = new hamilt::HContainer(ucell, &ParaO); - hamilt::Operator* op_deepks - = new hamilt::DeePKS>(hsk, - kv.kvec_d, - hR, // no explicit call yet - &ucell, - &Test_Deepks::GridD, - &overlap_orb_alpha_, - &ORB, - kv.nkstot, - p_elec_DM, - &this->ld); + hamilt::Operator* op_deepks = new hamilt::DeePKS>(hsk, + kv.kvec_d, + hR, // no explicit call yet + &ucell, + &Test_Deepks::GridD, + &overlap_orb_alpha_, + &ORB, + kv.nkstot, + p_elec_DM, + &this->ld); for (int ik = 0; ik < kv.nkstot; ++ik) { op_deepks->init(ik); } } -void test_deepks::cal_H_V_delta_k() +template +void test_deepks::check_e_deltabands() { - hamilt::HS_Matrix_K>* hsk = new hamilt::HS_Matrix_K>(&ParaO); - hamilt::HContainer* hR = new hamilt::HContainer(&ParaO); - - hamilt::Operator>* op_deepks - = new hamilt::DeePKS, double>>(hsk, - kv.kvec_d, - hR, // no explicit call yet - &ucell, - &Test_Deepks::GridD, - &overlap_orb_alpha_, - &ORB, - kv.nkstot, - p_elec_DM_k, - &this->ld); - for (int ik = 0; ik < kv.nkstot; ++ik) - { - op_deepks->init(ik); - } -} - -void test_deepks::check_e_deltabands() -{ - if (PARAM.sys.gamma_only_local) - { - this->cal_H_V_delta(); - this->ld.dpks_cal_e_delta_band(dm_new, 1); - } - else - { - this->cal_H_V_delta_k(); - this->ld.dpks_cal_e_delta_band(dm_k_new, kv.nkstot); - } + this->cal_V_delta(); + this->ld.dpks_cal_e_delta_band(dm_new, kv.nkstot); std::ofstream ofs("E_delta_bands.dat"); ofs << std::setprecision(10) << this->ld.e_delta_band << std::endl; @@ -461,7 +371,8 @@ void test_deepks::check_e_deltabands() this->compare_with_ref("E_delta_bands.dat", "E_delta_bands_ref.dat"); } -void test_deepks::check_f_delta_and_stress_delta() +template +void test_deepks::check_f_delta_and_stress_delta() { ModuleBase::matrix fvnl_dalpha; fvnl_dalpha.create(ucell.nat, 3); @@ -469,47 +380,28 @@ void test_deepks::check_f_delta_and_stress_delta() ModuleBase::matrix svnl_dalpha; svnl_dalpha.create(3, 3); const int cal_stress = 1; - if (PARAM.sys.gamma_only_local) - { - const int nks = 1; - DeePKS_domain::cal_f_delta(dm_new, - ucell, - ORB, - Test_Deepks::GridD, - ParaO, - nks, - kv.kvec_d, - this->ld.phialpha, - this->ld.gedm, - this->ld.inl_index, - fvnl_dalpha, - cal_stress, - svnl_dalpha); - } - else - { - const int nks = kv.nkstot; - DeePKS_domain::cal_f_delta>(dm_k_new, - ucell, - ORB, - Test_Deepks::GridD, - ParaO, - nks, - kv.kvec_d, - this->ld.phialpha, - this->ld.gedm, - this->ld.inl_index, - fvnl_dalpha, - cal_stress, - svnl_dalpha); - } + const int nks = kv.nkstot; + DeePKS_domain::cal_f_delta(dm_new, + ucell, + ORB, + Test_Deepks::GridD, + ParaO, + nks, + kv.kvec_d, + this->ld.phialpha, + this->ld.gedm, + this->ld.inl_index, + fvnl_dalpha, + cal_stress, + svnl_dalpha); DeePKS_domain::check_f_delta(ucell.nat, fvnl_dalpha, svnl_dalpha); this->compare_with_ref("F_delta.dat", "F_delta_ref.dat"); this->compare_with_ref("stress_delta.dat", "stress_delta_ref.dat"); } -void test_deepks::compare_with_ref(const std::string f1, const std::string f2) +template +void test_deepks::compare_with_ref(const std::string f1, const std::string f2) { this->total_check += 1; std::ifstream file1(f1.c_str()); @@ -543,3 +435,6 @@ void test_deepks::compare_with_ref(const std::string f1, const std::string f2) } return; } + +template class test_deepks; +template class test_deepks>; \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 15afc710d0..b623c394bf 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -21,6 +21,7 @@ namespace Test_Deepks extern Grid_Driver GridD; } +template class test_deepks { @@ -38,7 +39,7 @@ class test_deepks Parallel_Orbitals ParaO; Test_Deepks::K_Vectors kv; - LCAO_Deepks ld; + LCAO_Deepks ld; int failed_check = 0; int total_check = 0; @@ -55,14 +56,11 @@ class test_deepks int lmax = 2; int ntype = 0; - std::vector dm; - std::vector dm_k; + using TH = std::conditional_t::value, ModuleBase::matrix, ModuleBase::ComplexMatrix>; - std::vector> dm_new; - std::vector>> dm_k_new; - - elecstate::DensityMatrix* p_elec_DM; - elecstate::DensityMatrix, double>* p_elec_DM_k; + std::vector dm; + std::vector> dm_new; + elecstate::DensityMatrix* p_elec_DM; // preparation void preparation(); @@ -78,18 +76,15 @@ class test_deepks // tranfer Matrix into vector void set_dm_new(); - void set_dm_k_new(); // tranfer vector into DensityMatrix void set_p_elec_DM(); - void set_p_elec_DM_k(); // checking void check_dstable(); void check_phialpha(); - void read_dm(); - void read_dm_k(const int nks); + void read_dm(const int nks); void check_pdm(); void check_descriptor(std::vector& descriptor); @@ -102,9 +97,8 @@ class test_deepks void check_edelta(std::vector& descriptor); - // calculate H_V_delta - void cal_H_V_delta(); - void cal_H_V_delta_k(); + // calculate V_delta + void cal_V_delta(); void check_e_deltabands(); void check_f_delta_and_stress_delta(); diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp index 0687eb2e00..b1b38a68fd 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp @@ -6,18 +6,23 @@ #include "module_elecstate/read_pseudo.h" #include "module_hamilt_general/module_xc/exx_info.h" -Magnetism::Magnetism() { +Magnetism::Magnetism() +{ this->tot_magnetization = 0.0; this->abs_magnetization = 0.0; this->start_magnetization = nullptr; } -Magnetism::~Magnetism() { delete[] this->start_magnetization; } +Magnetism::~Magnetism() +{ + delete[] this->start_magnetization; +} namespace GlobalC { - Exx_Info exx_info; +Exx_Info exx_info; } -void test_deepks::preparation() +template +void test_deepks::preparation() { this->count_ntype(); this->set_parameters(); @@ -38,7 +43,8 @@ void test_deepks::preparation() this->ParaO.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, PARAM.globalv.nlocal); } -void test_deepks::set_parameters() +template +void test_deepks::set_parameters() { PARAM.input.basis_type = "lcao"; // GlobalV::global_pseudo_type= "auto"; @@ -60,7 +66,8 @@ void test_deepks::set_parameters() return; } -void test_deepks::count_ntype() +template +void test_deepks::count_ntype() { GlobalV::ofs_running << "count number of atom types" << std::endl; std::ifstream ifs("STRU", std::ios::in); @@ -88,14 +95,16 @@ void test_deepks::count_ntype() x.erase(0, x.find_first_not_of(typeOfWhitespaces)); if (x == "LATTICE_CONSTANT" || x == "NUMERICAL_ORBITAL" || x == "LATTICE_VECTORS" || x == "ATOMIC_POSITIONS" - || x == "NUMERICAL_DESCRIPTOR") { + || x == "NUMERICAL_DESCRIPTOR") + { break; -} + } std::string tmpid = x.substr(0, 1); - if (!x.empty() && tmpid != "#") { + if (!x.empty() && tmpid != "#") + { ntype++; -} + } } GlobalV::ofs_running << "ntype : " << ntype << std::endl; @@ -104,7 +113,8 @@ void test_deepks::count_ntype() return; } -void test_deepks::set_ekcut() +template +void test_deepks::set_ekcut() { GlobalV::ofs_running << "set lcao_ecut from LCAO files" << std::endl; // set as max of ekcut from every element @@ -126,9 +136,10 @@ void test_deepks::set_ekcut() while (in_ao.good()) { in_ao >> word; - if (word == "Cutoff(Ry)") { + if (word == "Cutoff(Ry)") + { break; -} + } } in_ao >> ek_current; lcao_ecut = std::max(lcao_ecut, ek_current); @@ -142,7 +153,8 @@ void test_deepks::set_ekcut() return; } -void test_deepks::setup_cell() +template +void test_deepks::setup_cell() { ucell.setup_cell("STRU", GlobalV::ofs_running); elecstate::read_pseudo(GlobalV::ofs_running, ucell); @@ -150,7 +162,8 @@ void test_deepks::setup_cell() return; } -void test_deepks::prep_neighbour() +template +void test_deepks::prep_neighbour() { double search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running, PARAM.input.out_level, @@ -166,22 +179,23 @@ void test_deepks::prep_neighbour() PARAM.inp.test_atom_input); } -void test_deepks::set_orbs() +template +void test_deepks::set_orbs() { ORB.init(GlobalV::ofs_running, - ucell.ntype, - PARAM.inp.orbital_dir, - ucell.orbital_fn.data(), - ucell.descriptor_file, - ucell.lmax, - lcao_ecut, - lcao_dk, - lcao_dr, - lcao_rmax, - PARAM.sys.deepks_setorb, - out_mat_r, - PARAM.input.cal_force, - my_rank); + ucell.ntype, + PARAM.inp.orbital_dir, + ucell.orbital_fn.data(), + ucell.descriptor_file, + ucell.lmax, + lcao_ecut, + lcao_dk, + lcao_dr, + lcao_rmax, + PARAM.sys.deepks_setorb, + out_mat_r, + PARAM.input.cal_force, + my_rank); ucell.infoNL.setupNonlocal(ucell.ntype, ucell.atoms, GlobalV::ofs_running, ORB); @@ -194,15 +208,16 @@ void test_deepks::set_orbs() double cutoff = 2.0 * rmax; int nr = static_cast(rmax / lcao_dr) + 1; - orb_.set_uniform_grid(true,nr,cutoff,'i',true); - alpha_.set_uniform_grid(true,nr,cutoff,'i',true); + orb_.set_uniform_grid(true, nr, cutoff, 'i', true); + alpha_.set_uniform_grid(true, nr, cutoff, 'i', true); overlap_orb_alpha_.tabulate(orb_, alpha_, 'S', nr, cutoff); return; } -void test_deepks::setup_kpt() +template +void test_deepks::setup_kpt() { this->kv.set("KPT", PARAM.input.nspin, @@ -212,3 +227,6 @@ void test_deepks::setup_kpt() GlobalV::ofs_running, GlobalV::ofs_warning); } + +template class test_deepks; +template class test_deepks>; \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects index 5e6debbcdf..42b0143270 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects @@ -9,6 +9,7 @@ OBJS_MAIN=klist_1.o\ parallel_orbitals.o\ deepks_basic.o\ deepks_force.o\ +deepks_iterate.o\ deepks_vdelta.o\ deepks_pdm.o\ deepks_phialpha.o\ diff --git a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp index 958798b64e..66176b7561 100644 --- a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp @@ -5,6 +5,9 @@ int calculate(); +template +void run_tests(test_deepks& test); + int main(int argc, char** argv) { #ifdef __MPI @@ -27,8 +30,30 @@ int main(int argc, char** argv) int calculate() { - test_deepks test; + std::ifstream ifs("INPUT"); + char word[80]; + bool gamma_only_local; + ifs >> word; + ifs >> gamma_only_local; + ifs.close(); + + if (gamma_only_local) + { + test_deepks test; + run_tests(test); + return test.failed_check; + } + else + { + test_deepks> test; + run_tests(test); + return test.failed_check; + } +} +template +void run_tests(test_deepks& test) +{ test.preparation(); test.check_dstable(); @@ -60,6 +85,7 @@ int calculate() { std::cout << "\e[1;32m [ PASS ]\e[0m All checks passed!" << std::endl; } +} - return test.failed_check; -} \ No newline at end of file +template void run_tests(test_deepks& test); +template void run_tests(test_deepks>& test); \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h index 670f08f629..c823f06027 100644 --- a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h +++ b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h @@ -332,6 +332,18 @@ class HContainer */ size_t size_R_loop() const; + + /** + * @brief find index of R in tmp_R_index, used when current_R is fixed + * + * @param rx_in index of R in x direction + * @param ry_in index of R in y direction + * @param rz_in index of R in z direction + * @return int index of R in tmp_R_index + */ + int find_R(const int& rx_in, const int& ry_in, const int& rz_in) const; + int find_R(const ModuleBase::Vector3& R_in) const; + /** * @brief calculate number of AtomPairs for current R index */ @@ -465,16 +477,6 @@ class HContainer mutable std::vector> tmp_R_index; // current index of R in tmp_atom_pairs, -1 means not initialized mutable int current_R = -1; - /** - * @brief find index of R in tmp_R_index, used when current_R is fixed - * - * @param rx_in index of R in x direction - * @param ry_in index of R in y direction - * @param rz_in index of R in z direction - * @return int index of R in tmp_R_index - */ - int find_R(const int& rx_in, const int& ry_in, const int& rz_in) const; - int find_R(const ModuleBase::Vector3& R_in) const; bool gamma_only = false; diff --git a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp index 474e856bcb..04fab988a7 100644 --- a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp @@ -25,10 +25,35 @@ void Output_HContainer::write() { int size_for_loop_R = this->_hcontainer->size_R_loop(); int rx, ry, rz; + int R_range[2] = {0, 0}; + // find the range of R for (int iR = 0; iR < size_for_loop_R; iR++) { this->_hcontainer->loop_R(iR, rx, ry, rz); - this->write_single_R(rx, ry, rz); + int max_R = std::max({rx, ry, rz}); + int min_R = std::min({rx, ry, rz}); + if (max_R > R_range[1]) + { + R_range[1] = max_R; + } + if (min_R < R_range[0]) + { + R_range[0] = min_R; + } + } + // write in order of R + for (int ix = R_range[0]; ix <= R_range[1]; ix++) + { + for (int iy = R_range[0]; iy <= R_range[1]; iy++) + { + for (int iz = R_range[0]; iz <= R_range[1]; iz++) + { + if (this->_hcontainer->find_R(ix, iy, iz) != -1) + { + this->write_single_R(ix, iy, iz); + } + } + } } } diff --git a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr index f35135367c..5ec35459b9 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr +++ b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr @@ -2,374 +2,374 @@ STEP: 0 Matrix Dimension of DM(R): 34 Matrix number of DM(R): 93 -3 1 1 496 - -4.46730500e-01 2.90265885e-01 -6.65919095e-02 3.20736205e-02 -2.50681311e-01 -2.31073552e-01 -2.31073552e-01 2.31073552e-01 4.55715201e-02 9.09946312e-02 9.09946312e-02 -9.09946312e-02 2.90265885e-01 -7.77208948e-02 3.49623849e-02 -1.81562170e-02 1.29637869e-01 1.70706534e-01 1.70706534e-01 -1.70706534e-01 -4.68039666e-02 -8.78615395e-02 -8.78615395e-02 8.78615395e-02 -6.65919095e-02 3.49623849e-02 -8.97965282e-03 4.90391018e-03 -3.43603397e-02 -3.47760262e-02 -3.47760262e-02 3.47760262e-02 8.11017653e-03 1.51409429e-02 1.51409429e-02 -1.51409429e-02 3.20736205e-02 -1.81562170e-02 4.90391018e-03 -2.40214415e-03 1.90677593e-02 2.20810865e-02 2.20810865e-02 -2.20810865e-02 -5.48328334e-03 -1.08124682e-02 -1.08124682e-02 1.08124682e-02 -9.61307016e-02 -9.95491140e-02 -9.95491140e-02 3.84928096e-03 2.53788780e-03 2.53788780e-03 4.96626145e-03 1.19719253e-02 1.19719253e-02 1.34997473e-02 6.86525306e-04 -6.86525306e-04 7.75107441e-03 -7.88241731e-03 -7.88241731e-03 6.96401205e-03 6.65332653e-03 -6.65332653e-03 -9.95491140e-02 5.08101702e-02 9.95491140e-02 2.53788780e-03 9.11909087e-03 -2.53788780e-03 -6.78853114e-03 1.75623651e-03 3.65770659e-03 9.88504715e-03 -1.34997473e-02 2.68064379e-02 -1.14201355e-02 1.00868915e-02 -1.01418763e-02 4.47145138e-03 -2.15728427e-03 -6.96401205e-03 1.75321839e-02 9.29544937e-03 -9.95491140e-02 9.95491140e-02 5.08101702e-02 2.53788780e-03 -2.53788780e-03 9.11909087e-03 -6.78853114e-03 3.65770659e-03 1.75623651e-03 -9.88504715e-03 -1.34997473e-02 1.14201355e-02 -2.68064379e-02 1.00868915e-02 4.47145138e-03 -1.01418763e-02 2.15728427e-03 -6.96401205e-03 -9.29544937e-03 -1.75321839e-02 3.84928096e-03 2.53788780e-03 2.53788780e-03 -1.26047298e-04 7.82240681e-05 7.82240681e-05 -4.95769243e-03 -3.05324736e-03 -3.05324736e-03 -3.98965718e-03 3.80846317e-03 -3.80846317e-03 7.89606128e-05 1.92416159e-04 1.92416159e-04 5.76134452e-04 -2.19325430e-04 2.19325430e-04 2.53788780e-03 9.11909087e-03 -2.53788780e-03 7.82240681e-05 -8.82514067e-05 -7.82240681e-05 4.88057902e-03 3.11404071e-03 2.92421677e-03 -8.16061087e-05 3.98965718e-03 -3.81554628e-03 3.90840983e-03 -2.91222329e-04 -5.41259230e-05 -1.64256895e-04 1.78094826e-05 -5.76134452e-04 1.01124921e-04 -2.41137503e-04 2.53788780e-03 -2.53788780e-03 9.11909087e-03 7.82240681e-05 -7.82240681e-05 -8.82514067e-05 4.88057902e-03 2.92421677e-03 3.11404071e-03 8.16061087e-05 3.98965718e-03 -3.90840983e-03 3.81554628e-03 -2.91222329e-04 -1.64256895e-04 -5.41259230e-05 -1.78094826e-05 -5.76134452e-04 2.41137503e-04 -1.01124921e-04 -2.50681311e-01 1.29637869e-01 -3.43603397e-02 1.90677593e-02 2.55642069e-01 -5.76016724e-02 -2.31073552e-01 1.70706534e-01 -3.47760262e-02 2.20810865e-02 -8.69671403e-02 -8.69671403e-02 8.69671403e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -2.31073552e-01 1.70706534e-01 -3.47760262e-02 2.20810865e-02 -8.69671403e-02 -8.69671403e-02 8.69671403e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 2.31073552e-01 -1.70706534e-01 3.47760262e-02 -2.20810865e-02 8.69671403e-02 8.69671403e-02 3.35169819e-01 -3.81033730e-02 -3.81033730e-02 -5.56692551e-02 4.55715201e-02 -4.68039666e-02 8.11017653e-03 -5.48328334e-03 -5.76016724e-02 1.36360519e-02 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -1.70016634e-02 -1.70016634e-02 1.70016634e-02 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -1.70016634e-02 -1.70016634e-02 1.70016634e-02 -9.09946312e-02 8.78615395e-02 -1.51409429e-02 1.08124682e-02 -3.81033730e-02 -3.81033730e-02 -5.56692551e-02 1.70016634e-02 1.70016634e-02 3.82879364e-03 4.96626145e-03 -6.78853114e-03 -6.78853114e-03 -4.95769243e-03 4.88057902e-03 4.88057902e-03 -2.33214382e-01 -1.42959316e-01 -1.42959316e-01 -1.89783463e-01 1.84466621e-01 -1.84466621e-01 1.05548787e-02 6.47988162e-03 6.47988162e-03 2.78703402e-02 -8.34518149e-03 8.34518149e-03 1.19719253e-02 1.75623651e-03 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8.58346559e-03 5.25627773e-03 5.25627773e-03 5.74991859e-03 -6.78582537e-03 6.78582537e-03 6.86525306e-04 2.68064379e-02 1.14201355e-02 3.80846317e-03 -3.81554628e-03 -3.90840983e-03 1.84466621e-01 1.13119631e-01 1.12926204e-01 9.58226518e-06 1.50037001e-01 -1.45660580e-01 1.45949895e-01 -8.49151503e-03 -5.04126819e-03 -5.01287669e-03 -2.09120600e-06 -2.20334385e-02 6.63188133e-03 -6.50712338e-03 -6.86525306e-04 -1.14201355e-02 -2.68064379e-02 -3.80846317e-03 3.90840983e-03 3.81554628e-03 -1.84466621e-01 -1.12926204e-01 -1.13119631e-01 9.58226511e-06 -1.50037001e-01 1.45949895e-01 -1.45660580e-01 8.49151503e-03 5.01287669e-03 5.04126819e-03 -2.09120599e-06 2.20334385e-02 -6.50712338e-03 6.63188133e-03 7.75107441e-03 1.00868915e-02 1.00868915e-02 7.89606128e-05 -2.91222329e-04 -2.91222329e-04 1.05548787e-02 6.29096583e-03 6.29096583e-03 8.58346559e-03 -8.49151503e-03 8.49151503e-03 -7.68391652e-04 -1.37774951e-04 -1.37774951e-04 -1.21596738e-03 2.58595459e-04 -2.58595459e-04 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