diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 92ca48df1e..e5aaa70a86 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -738,6 +738,7 @@ OBJS_SRCPW=H_Ewald_pw.o\ stress_func_onsite.o\ stress_pw.o\ of_stress_pw.o\ + of_print_info.o\ symmetry_rho.o\ symmetry_rhog.o\ setup_psi_pw.o\ diff --git a/source/source_esolver/esolver_double_xc.cpp b/source/source_esolver/esolver_double_xc.cpp index cc5328c3c9..94ad1e209f 100644 --- a/source/source_esolver/esolver_double_xc.cpp +++ b/source/source_esolver/esolver_double_xc.cpp @@ -87,7 +87,8 @@ void ESolver_DoubleXC::before_all_runners(UnitCell& ucell, const Input_p // 10) inititlize the charge density this->chr_base.set_rhopw(this->pw_rhod); // mohan add 20251130 - this->chr_base.allocate(PARAM.inp.nspin); + const bool kin_den = this->chr_base.kin_density(); // mohan add 20251202 + this->chr_base.allocate(PARAM.inp.nspin, kin_den); this->chr_base.init_rho(ucell, this->Pgrid, this->sf.strucFac, ucell.symm, &this->kv); this->chr_base.check_rho(); @@ -156,7 +157,7 @@ void ESolver_DoubleXC::before_scf(UnitCell& ucell, const int istep) } XC_Functional::set_xc_type(PARAM.inp.deepks_out_base); - this->pelec_base->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); + this->pelec_base->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); // DMR should be same size with Hamiltonian(R) diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 6a6f09ed98..44596c99e5 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -88,7 +88,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp) //! 11) initialize the charge density, we need to first set xc_type, // then we can call chr.allocate() this->chr.set_rhopw(this->pw_rhod); // mohan add 20251130 - this->chr.allocate(inp.nspin); // mohan move this from setup_estate_pw, 20251128 + const bool kin_den = this->chr.kin_density(); // mohan add 20251202 + this->chr.allocate(inp.nspin, kin_den); // mohan move this from setup_estate_pw, 20251128 return; diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 604c1569cc..166e7b3fb9 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -62,11 +62,7 @@ void ESolver_KS::before_all_runners(UnitCell& ucell, const Input_para // cell_factor this->ppcell.cell_factor = inp.cell_factor; - //! 3) setup Exc for the first element '0' (all elements have same exc) -// XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); -// GlobalV::ofs_running<set_rhopw(this->pw_rho, this->pw_rhod); p_chgmix->set_mixing(inp.mixing_mode, inp.mixing_beta, inp.mixing_ndim, @@ -74,10 +70,10 @@ void ESolver_KS::before_all_runners(UnitCell& ucell, const Input_para inp.mixing_gg0_min, inp.mixing_angle, inp.mixing_dmr, ucell.omega, ucell.tpiba); p_chgmix->init_mixing(); - //! 5) setup plane wave for electronic wave functions + //! 4) setup plane wave for electronic wave functions pw::setup_pwwfc(inp, ucell, *this->pw_rho, this->kv, this->pw_wfc); - //! 6) read in charge density, mohan add 2025-11-28 + //! 5) read in charge density, mohan add 2025-11-28 //! Inititlize the charge density. this->chr.init_rho(ucell, this->Pgrid, this->sf.strucFac, ucell.symm, &this->kv, this->pw_wfc); this->chr.check_rho(); // check the rho diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index b392f76e03..8a9f974a57 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -173,7 +173,7 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) LCAO_domain::dm2rho(this->dmat.dm->get_DMR_vector(), PARAM.inp.nspin, this->pelec->charge, true); } // 12.2) init_scf, should be before_scf? mohan add 2025-03-10 - this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); + this->pelec->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); // 13) initalize DM(R), which has the same size with Hamiltonian(R) auto* hamilt_lcao = dynamic_cast*>(this->p_hamilt); diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 3860856bd7..f674368ad1 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -133,7 +133,7 @@ void ESolver_KS_LCAO_TDDFT::runner(UnitCell& ucell, const int istep) GlobalV::ofs_running, GlobalV::ofs_warning); // need to test if correct when estep>0 - this->pelec->init_scf(totstep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); + this->pelec->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); if (totstep <= PARAM.inp.td_tend + 1) { diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index fef5e5fb14..5077ee8f2c 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -13,6 +13,8 @@ #include "source_estate/cal_ux.h" #include "source_pw/module_pwdft/forces.h" #include "source_pw/module_ofdft/of_stress_pw.h" +// mohan add +#include "source_pw/module_ofdft/of_print_info.h" namespace ModuleESolver { @@ -92,7 +94,7 @@ void ESolver_OF::before_all_runners(UnitCell& ucell, const Input_para& inp) this->init_elecstate(ucell); // calculate the total local pseudopotential in real space - this->pelec->init_scf(0, ucell, Pgrid, sf.strucFac, locpp.numeric, ucell.symm); // atomic_rho, v_of_rho, set_vrs + this->pelec->init_scf(ucell, Pgrid, sf.strucFac, locpp.numeric, ucell.symm); // atomic_rho, v_of_rho, set_vrs // liuyu move here 2023-10-09 // D in uspp need vloc, thus behind init_scf() @@ -206,11 +208,9 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell) // Refresh the arrays delete this->psi_; - this->psi_ = new psi::Psi(1, - PARAM.inp.nspin, - this->pw_rho->nrxx, - this->pw_rho->nrxx, - true); + this->psi_ = new psi::Psi(1, PARAM.inp.nspin, + this->pw_rho->nrxx, this->pw_rho->nrxx, true); + for (int is = 0; is < PARAM.inp.nspin; ++is) { this->pphi_[is] = this->psi_->get_pointer(is); @@ -218,8 +218,9 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell) delete this->ptemp_rho_; this->ptemp_rho_ = new Charge(); - this->ptemp_rho_->set_rhopw(this->pw_rho); - this->ptemp_rho_->allocate(PARAM.inp.nspin); + this->ptemp_rho_->set_rhopw(this->pw_rho); + const bool kin_den = this->ptemp_rho_->kin_density(); // mohan add 20251202 + this->ptemp_rho_->allocate(PARAM.inp.nspin, kin_den); for (int is = 0; is < PARAM.inp.nspin; ++is) { @@ -234,7 +235,7 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell) } } - this->pelec->init_scf(istep, ucell, Pgrid, sf.strucFac, locpp.numeric, ucell.symm); + this->pelec->init_scf(ucell, Pgrid, sf.strucFac, locpp.numeric, ucell.symm); Symmetry_rho srho; for (int is = 0; is < PARAM.inp.nspin; is++) @@ -431,7 +432,8 @@ bool ESolver_OF::check_exit(bool& conv_esolver) conv_esolver = (this->of_conv_ == "energy" && energyConv) || (this->of_conv_ == "potential" && potConv) || (this->of_conv_ == "both" && potConv && energyConv); - this->print_info(conv_esolver); + OFDFT::print_info(this->iter_, this->iter_time, this->energy_current_, this->energy_last_, + this->normdLdphi_, this->pelec, this->kedf_manager_, conv_esolver); if (conv_esolver || this->iter_ >= this->max_iter_) { @@ -567,11 +569,8 @@ void ESolver_OF::cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) { ModuleBase::matrix kinetic_stress_; kinetic_stress_.create(3, 3); - this->kedf_manager_->get_stress(ucell.omega, - this->chr.rho, - this->pphi_, - this->pw_rho, - kinetic_stress_); // kinetic stress + this->kedf_manager_->get_stress(ucell.omega, this->chr.rho, + this->pphi_, this->pw_rho, kinetic_stress_); // kinetic stress OF_Stress_PW ss(this->pelec, this->pw_rho); ss.cal_stress(stress, kinetic_stress_, ucell, &ucell.symm, this->locpp, &sf, &kv); diff --git a/source/source_esolver/esolver_of.h b/source/source_esolver/esolver_of.h index f35808cf1b..b94019d5fe 100644 --- a/source/source_esolver/esolver_of.h +++ b/source/source_esolver/esolver_of.h @@ -98,9 +98,6 @@ class ESolver_OF : public ESolver_FP void check_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell); void test_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell); - // --------------------- output the necessary information ----------- - void print_info(const bool conv_esolver); - // --------------------- interface to blas -------------------------- double inner_product(double* pa, double* pb, int length, double dV = 1) { diff --git a/source/source_esolver/esolver_of_tool.cpp b/source/source_esolver/esolver_of_tool.cpp index 62aa9aa0b4..cd29bc448f 100644 --- a/source/source_esolver/esolver_of_tool.cpp +++ b/source/source_esolver/esolver_of_tool.cpp @@ -86,7 +86,8 @@ void ESolver_OF::allocate_array() delete this->ptemp_rho_; this->ptemp_rho_ = new Charge(); this->ptemp_rho_->set_rhopw(this->pw_rho); - this->ptemp_rho_->allocate(PARAM.inp.nspin); + const bool kin_den = this->ptemp_rho_->kin_density(); // mohan add 20251202 + this->ptemp_rho_->allocate(PARAM.inp.nspin, kin_den); this->theta_ = new double[PARAM.inp.nspin]; this->pdLdphi_ = new double*[PARAM.inp.nspin]; @@ -378,140 +379,13 @@ void ESolver_OF::test_direction(double* dEdtheta, double** ptemp_phi, UnitCell& Parallel_Reduce::reduce_all(pseudopot_energy); temp_energy += kinetic_energy + pseudopot_energy; GlobalV::ofs_warning << i << " " << dEdtheta[0] << " " << temp_energy << std::endl; - if (this->theta_[0] == 0) { - std::cout << "dEdtheta " << dEdtheta[0] << std::endl; -} - } + if (this->theta_[0] == 0) + { + std::cout << "dEdtheta " << dEdtheta[0] << std::endl; + } + } exit(0); } } -/** - * @brief Print nessecary information to the screen, - * and write the components of the total energy into running_log. - */ -void ESolver_OF::print_info(const bool conv_esolver) -{ - if (this->iter_ == 0) - { - std::cout << " ============================= Running OFDFT " - "==============================" - << std::endl; - std::cout << " ITER ETOT/eV EDIFF/eV EFERMI/eV POTNORM TIME/s" - << std::endl; - } - - std::map prefix_map = { - {"cg1", "CG"}, - {"cg2", "CG"}, - {"tn", "TN"} - }; - std::string iteration = prefix_map[PARAM.inp.of_method] + std::to_string(this->iter_); -#ifdef __MPI - double duration = (double)(MPI_Wtime() - this->iter_time); -#else - double duration - = (std::chrono::duration_cast(std::chrono::system_clock::now() - this->iter_time)).count() - / static_cast(1e6); -#endif - std::cout << " " << std::setw(8) << iteration - << std::setw(18) << std::scientific << std::setprecision(8) << this->energy_current_ * ModuleBase::Ry_to_eV - << std::setw(18) << (this->energy_current_ - this->energy_last_) * ModuleBase::Ry_to_eV - << std::setw(13) << std::setprecision(4) << this->pelec->eferm.get_efval(0) * ModuleBase::Ry_to_eV - << std::setw(13) << std::setprecision(4) << this->normdLdphi_ - << std::setw(6) << std::fixed << std::setprecision(2) << duration << std::endl; - - GlobalV::ofs_running << std::setprecision(12); - GlobalV::ofs_running << std::setiosflags(std::ios::right); - - GlobalV::ofs_running << "\nIter" << this->iter_ << ": the norm of potential is " << this->normdLdphi_ << std::endl; - - std::vector titles; - std::vector energies_Ry; - std::vector energies_eV; - if ((PARAM.inp.out_band[0] > 0 && - ((this->iter_ + 1) % PARAM.inp.out_band[0] == 0 || - conv_esolver || - this->iter_ == PARAM.inp.scf_nmax)) || - PARAM.inp.init_chg == "file") - { - titles.push_back("E_Total"); - energies_Ry.push_back(this->pelec->f_en.etot); - titles.push_back("E_Kinetic"); - energies_Ry.push_back(this->pelec->f_en.ekinetic); - titles.push_back("E_Hartree"); - energies_Ry.push_back(this->pelec->f_en.hartree_energy); - titles.push_back("E_xc"); - energies_Ry.push_back(this->pelec->f_en.etxc - this->pelec->f_en.etxcc); - titles.push_back("E_LocalPP"); - energies_Ry.push_back(this->pelec->f_en.e_local_pp); - titles.push_back("E_Ewald"); - energies_Ry.push_back(this->pelec->f_en.ewald_energy); - - this->kedf_manager_->record_energy(titles, energies_Ry); - - std::string vdw_method = PARAM.inp.vdw_method; - if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09 - { - titles.push_back("E_vdwD2"); - energies_Ry.push_back(this->pelec->f_en.evdw); - } - else if (vdw_method == "d3_0" || vdw_method == "d3_bj") // jiyy add 2019-05, update 2021-05-02 - { - titles.push_back("E_vdwD3"); - energies_Ry.push_back(this->pelec->f_en.evdw); - } - if (PARAM.inp.imp_sol) - { - titles.push_back("E_sol_el"); - energies_Ry.push_back(this->pelec->f_en.esol_el); - titles.push_back("E_sol_cav"); - energies_Ry.push_back(this->pelec->f_en.esol_cav); - } - if (PARAM.inp.efield_flag) - { - titles.push_back("E_efield"); - energies_Ry.push_back(elecstate::Efield::etotefield); - } - if (PARAM.inp.gate_flag) - { - titles.push_back("E_gatefield"); - energies_Ry.push_back(elecstate::Gatefield::etotgatefield); - } - } - else - { - titles.push_back("E_Total"); - energies_Ry.push_back(this->pelec->f_en.etot); - } - - if (PARAM.globalv.two_fermi) - { - titles.push_back("E_Fermi_up"); - energies_Ry.push_back(this->pelec->eferm.get_efval(0)); - titles.push_back("E_Fermi_dw"); - energies_Ry.push_back(this->pelec->eferm.get_efval(1)); - } - else - { - titles.push_back("E_Fermi"); - energies_Ry.push_back(this->pelec->eferm.get_efval(0)); - } - energies_eV.resize(energies_Ry.size()); - std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double energy) { - return energy * ModuleBase::Ry_to_eV; - }); - FmtTable table(/*titles=*/{"Energy", "Rydberg", "eV"}, - /*nrows=*/titles.size(), - /*formats=*/{"%20s", "%20.12f", "%20.12f"}, 0); - table << titles << energies_Ry << energies_eV; - GlobalV::ofs_running << table.str() << std::endl; - - // reset the iter_time for the next iteration -#ifdef __MPI - this->iter_time = MPI_Wtime(); -#else - this->iter_time = std::chrono::system_clock::now(); -#endif -} } // namespace ModuleESolver diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 0c404dbbcf..32934463b8 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -219,7 +219,7 @@ void ESolver_KS_LCAO::others(UnitCell& ucell, const int istep) elecstate::cal_ux(ucell); // pelec should be initialized before these calculations - this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); + this->pelec->init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); // self consistent calculations for electronic ground state if (cal_type == "get_pchg") diff --git a/source/source_estate/elecstate.cpp b/source/source_estate/elecstate.cpp index 1831ed8fce..5e2c6a8ced 100644 --- a/source/source_estate/elecstate.cpp +++ b/source/source_estate/elecstate.cpp @@ -27,8 +27,7 @@ void ElecState::init_nelec_spin() } } -void ElecState::init_scf(const int istep, - const UnitCell& ucell, +void ElecState::init_scf(const UnitCell& ucell, const Parallel_Grid& pgrid, const ModuleBase::ComplexMatrix& strucfac, const bool* numeric, @@ -38,21 +37,11 @@ void ElecState::init_scf(const int istep, //! core correction potential. this->charge->set_rho_core(ucell,strucfac, numeric); - //! other effective potentials need charge density, - // choose charge density from ionic step 0. -/* - if (istep == 0) - { - this->charge->init_rho(this->eferm,ucell, pgrid, strucfac, symm, (const void*)this->klist, wfcpw); - this->charge->check_rho(); // check the rho - } -*/ - //! renormalize the charge density this->charge->renormalize_rho(); //! initialize the potential - this->pot->init_pot(istep, this->charge); + this->pot->init_pot(this->charge); } @@ -63,7 +52,6 @@ void ElecState::init_ks(Charge* chr_in, // pointer for class Charge { this->charge = chr_in; this->klist = klist_in; -// this->charge->set_rhopw(rhopw_in); // mohan comment out 20251130 this->bigpw = bigpw_in; // init nelec_spin with nelec and nupdown this->init_nelec_spin(); diff --git a/source/source_estate/elecstate.h b/source/source_estate/elecstate.h index 1ed769a875..888b3b95dc 100644 --- a/source/source_estate/elecstate.h +++ b/source/source_estate/elecstate.h @@ -97,14 +97,12 @@ class ElecState /** * @brief Init rho_core, init rho, renormalize rho, init pot * - * @param istep i-th step * @param ucell unit cell * @param strucfac structure factor * @param symm symmetry * @param wfcpw PW basis for wave function if needed */ - void init_scf(const int istep, - const UnitCell& ucell, + void init_scf(const UnitCell& ucell, const Parallel_Grid& pgrid, const ModuleBase::ComplexMatrix& strucfac, const bool* numeric, diff --git a/source/source_estate/module_charge/charge.cpp b/source/source_estate/module_charge/charge.cpp index 9dfba3782a..7c8008c34d 100644 --- a/source/source_estate/module_charge/charge.cpp +++ b/source/source_estate/module_charge/charge.cpp @@ -53,6 +53,19 @@ void Charge::set_rhopw(ModulePW::PW_Basis* rhopw_in) this->rhopw = rhopw_in; } +// mohan add 2025-12-02 +bool Charge::kin_density() +{ + if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0) + { + return true; + } + else + { + return false; + } +} + void Charge::destroy() { if (allocate_rho || allocate_rho_final_scf) // LiuXh add 20180619 @@ -77,7 +90,7 @@ void Charge::destroy() } } -void Charge::allocate(const int& nspin_in) +void Charge::allocate(const int& nspin_in, const bool kin_den) { ModuleBase::TITLE("Charge", "allocate"); @@ -112,7 +125,7 @@ void Charge::allocate(const int& nspin_in) _space_rho_save = new double[nspin * nrxx]; _space_rhog = new std::complex[nspin * ngmc]; _space_rhog_save = new std::complex[nspin * ngmc]; - if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0) + if(kin_den) { _space_kin_r = new double[nspin * nrxx]; _space_kin_r_save = new double[nspin * nrxx]; @@ -121,7 +134,7 @@ void Charge::allocate(const int& nspin_in) rhog = new std::complex*[nspin]; rho_save = new double*[nspin]; rhog_save = new std::complex*[nspin]; - if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0) + if(kin_den) { kin_r = new double*[nspin]; kin_r_save = new double*[nspin]; @@ -136,7 +149,7 @@ void Charge::allocate(const int& nspin_in) ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc); ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx); ModuleBase::GlobalFunc::ZEROS(rhog_save[is], ngmc); - if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0) + if(kin_den) { kin_r[is] = _space_kin_r + is * nrxx; ModuleBase::GlobalFunc::ZEROS(kin_r[is], nrxx); @@ -149,7 +162,7 @@ void Charge::allocate(const int& nspin_in) ModuleBase::Memory::record("Chg::rho_save", sizeof(double) * nspin * nrxx); ModuleBase::Memory::record("Chg::rhog", sizeof(double) * nspin * ngmc); ModuleBase::Memory::record("Chg::rhog_save", sizeof(double) * nspin * ngmc); - if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0) + if(kin_den) { ModuleBase::Memory::record("Chg::kin_r", sizeof(double) * nspin * ngmc); ModuleBase::Memory::record("Chg::kin_r_save", sizeof(double) * nspin * ngmc); diff --git a/source/source_estate/module_charge/charge.h b/source/source_estate/module_charge/charge.h index a9190676a0..79a5f5ca9e 100644 --- a/source/source_estate/module_charge/charge.h +++ b/source/source_estate/module_charge/charge.h @@ -84,7 +84,10 @@ class Charge const void* klist = nullptr, const void* wfcpw = nullptr); - void allocate(const int &nspin_in); + // mohan add 2025-12-02 + bool kin_density(); + + void allocate(const int &nspin_in, const bool kin_den); void atomic_rho(const int spin_number_need, const double& omega, diff --git a/source/source_estate/module_charge/charge_mpi.cpp b/source/source_estate/module_charge/charge_mpi.cpp index db1b458fbf..32fc8bc195 100644 --- a/source/source_estate/module_charge/charge_mpi.cpp +++ b/source/source_estate/module_charge/charge_mpi.cpp @@ -119,9 +119,10 @@ void Charge::reduce_diff_pools(double* array_rho) const void Charge::rho_mpi() { ModuleBase::TITLE("Charge", "rho_mpi"); - if (GlobalV::KPAR * PARAM.inp.bndpar <= 1) { - return; -} + if (GlobalV::KPAR * PARAM.inp.bndpar <= 1) + { + return; + } ModuleBase::timer::tick("Charge", "rho_mpi"); for (int is = 0; is < PARAM.inp.nspin; ++is) @@ -136,4 +137,4 @@ void Charge::rho_mpi() ModuleBase::timer::tick("Charge", "rho_mpi"); return; } -#endif \ No newline at end of file +#endif diff --git a/source/source_estate/module_pot/potential_new.cpp b/source/source_estate/module_pot/potential_new.cpp index ba59b5e8ed..9026cd6b48 100644 --- a/source/source_estate/module_pot/potential_new.cpp +++ b/source/source_estate/module_pot/potential_new.cpp @@ -247,12 +247,11 @@ void Potential::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Mo ModuleBase::timer::tick("Potential", "cal_veff"); } -void Potential::init_pot(int istep, const Charge*const chg) +void Potential::init_pot(const Charge*const chg) { ModuleBase::TITLE("Potential", "init_pot"); ModuleBase::timer::tick("Potential", "init_pot"); - assert(istep >= 0); // fixed components only calculated in the beginning of SCF this->fixed_done = false; diff --git a/source/source_estate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h index 6ed7bdc93d..4aaadf698b 100644 --- a/source/source_estate/module_pot/potential_new.h +++ b/source/source_estate/module_pot/potential_new.h @@ -67,7 +67,7 @@ class Potential : public PotBase ~Potential(); // initialize potential when SCF begin - void init_pot(int istep, const Charge*const chg); + void init_pot(const Charge*const chg); // initialize potential components before SCF void pot_register(const std::vector& components_list); // update potential from current charge diff --git a/source/source_estate/test/charge_test.cpp b/source/source_estate/test/charge_test.cpp index de28a5848c..261bcc5e3e 100644 --- a/source/source_estate/test/charge_test.cpp +++ b/source/source_estate/test/charge_test.cpp @@ -117,10 +117,11 @@ TEST_F(ChargeTest, Allocate) XC_Functional::ked_flag = true; charge->set_rhopw(rhopw); EXPECT_FALSE(charge->allocate_rho); - charge->allocate(PARAM.input.nspin); + const bool kin_den = charge->kin_density(); + charge->allocate(PARAM.input.nspin, kin_den); EXPECT_TRUE(charge->allocate_rho); // test if Charge::allocate() be called twice - EXPECT_NO_THROW(charge->allocate(PARAM.input.nspin)); + EXPECT_NO_THROW(charge->allocate(PARAM.input.nspin, kin_den)); EXPECT_TRUE(charge->allocate_rho); } @@ -128,7 +129,8 @@ TEST_F(ChargeTest, SumRho) { charge->set_rhopw(rhopw); EXPECT_FALSE(charge->allocate_rho); - charge->allocate(PARAM.input.nspin); + const bool kin_den = charge->kin_density(); + charge->allocate(PARAM.input.nspin, kin_den); EXPECT_TRUE(charge->allocate_rho); int nspin = (PARAM.input.nspin == 2) ? 2 : 1; for (int is = 0; is < nspin; is++) @@ -146,7 +148,8 @@ TEST_F(ChargeTest, RenormalizeRho) { charge->set_rhopw(rhopw); EXPECT_FALSE(charge->allocate_rho); - charge->allocate(PARAM.input.nspin); + const bool kin_den = charge->kin_density(); + charge->allocate(PARAM.input.nspin, kin_den); EXPECT_TRUE(charge->allocate_rho); int nspin = (PARAM.input.nspin == 2) ? 2 : 1; for (int is = 0; is < nspin; is++) @@ -166,7 +169,8 @@ TEST_F(ChargeTest, CheckNe) { charge->set_rhopw(rhopw); EXPECT_FALSE(charge->allocate_rho); - charge->allocate(PARAM.input.nspin); + const bool kin_den = charge->kin_density(); + charge->allocate(PARAM.input.nspin, kin_den); EXPECT_TRUE(charge->allocate_rho); int nspin = (PARAM.input.nspin == 2) ? 2 : 1; for (int is = 0; is < nspin; is++) @@ -187,7 +191,8 @@ TEST_F(ChargeTest, SaveRhoBeforeSumBand) { charge->set_rhopw(rhopw); EXPECT_FALSE(charge->allocate_rho); - charge->allocate(PARAM.input.nspin); + const bool kin_den = charge->kin_density(); + charge->allocate(PARAM.input.nspin, kin_den); EXPECT_TRUE(charge->allocate_rho); int nspin = (PARAM.input.nspin == 2) ? 2 : 1; for (int is = 0; is < nspin; is++) diff --git a/source/source_estate/test/elecstate_base_test.cpp b/source/source_estate/test/elecstate_base_test.cpp index 8cc19b63b4..e0d63df822 100644 --- a/source/source_estate/test/elecstate_base_test.cpp +++ b/source/source_estate/test/elecstate_base_test.cpp @@ -14,7 +14,7 @@ // Mock functions for testing elecstate.cpp namespace elecstate { -void Potential::init_pot(int, Charge const*) +void Potential::init_pot(Charge const*) { } void Potential::cal_v_eff(const Charge* chg, const UnitCell* ucell, ModuleBase::matrix& v_eff) @@ -263,7 +263,7 @@ TEST_F(ElecStateTest, InitSCF) ModuleBase::ComplexMatrix strucfac; elecstate->eferm = efermi; ModuleSymmetry::Symmetry symm; - EXPECT_NO_THROW(elecstate->init_scf(istep, ucell, pgrid, strucfac, nullptr, symm)); + EXPECT_NO_THROW(elecstate->init_scf(ucell, pgrid, strucfac, nullptr, symm)); // delete elecstate->pot is done in the destructor of elecstate delete charge; } diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 72fa56375b..27b9bea73a 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -12,7 +12,7 @@ int XC_Functional::func_type = 1; namespace elecstate { -void Potential::init_pot(int, Charge const*) +void Potential::init_pot(Charge const*) { } void Potential::cal_v_eff(const Charge* chg, const UnitCell* ucell, ModuleBase::matrix& v_eff) diff --git a/source/source_estate/test/potential_new_test.cpp b/source/source_estate/test/potential_new_test.cpp index ea260d248b..f91f473efa 100644 --- a/source/source_estate/test/potential_new_test.cpp +++ b/source/source_estate/test/potential_new_test.cpp @@ -88,7 +88,7 @@ void Set_GlobalV_Default() * - UpdateFromCharge: elecstate::Potential::update_from_charge() * - calls cal_fixed_v and cal_v_eff to update v_effective from rho * - InitPot: elecstate::Potential::init_pot() - * - using istep and update_from_charge to initialize v_effective + * - using update_from_charge to initialize v_effective * - GetVnew: elecstate::Potential::get_vnew() * - used later for scf correction to the forces * - GetEffective: elecstate::Potential::get_effective_v() @@ -377,7 +377,7 @@ TEST_F(PotentialNewTest, InitPot) } Charge* chg = new Charge; EXPECT_FALSE(pot->fixed_done); - pot->init_pot(1,chg); + pot->init_pot(chg); EXPECT_TRUE(pot->fixed_done); delete chg; } diff --git a/source/source_hsolver/test/hsolver_supplementary_mock.h b/source/source_hsolver/test/hsolver_supplementary_mock.h index 3c3c500194..87155ecd5a 100644 --- a/source/source_hsolver/test/hsolver_supplementary_mock.h +++ b/source/source_hsolver/test/hsolver_supplementary_mock.h @@ -19,8 +19,7 @@ void ElecState::init_nelec_spin() -void ElecState::init_scf(const int istep, - const UnitCell& ucell, +void ElecState::init_scf(const UnitCell& ucell, const Parallel_Grid& pgrid, const ModuleBase::ComplexMatrix& strucfac, const bool*, diff --git a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index f8cafe4902..16efc5f046 100644 --- a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -684,7 +684,8 @@ template void LR::ESolver_LR::read_ks_chg(Charge& chg_gs) { chg_gs.set_rhopw(this->pw_rho); - chg_gs.allocate(this->nspin); + const bool kin_den = chg_gs.kin_density(); // mohan add 20251202 + chg_gs.allocate(this->nspin, kin_den); GlobalV::ofs_running << " try to read charge from file : "; for (int is = 0; is < this->nspin; ++is) { diff --git a/source/source_pw/module_ofdft/CMakeLists.txt b/source/source_pw/module_ofdft/CMakeLists.txt index 7465b47a98..2b0ff7a363 100644 --- a/source/source_pw/module_ofdft/CMakeLists.txt +++ b/source/source_pw/module_ofdft/CMakeLists.txt @@ -6,6 +6,7 @@ list(APPEND hamilt_ofdft_srcs kedf_lkt.cpp kedf_manager.cpp of_stress_pw.cpp + of_print_info.cpp evolve_ofdft.cpp ) @@ -36,4 +37,4 @@ if(ENABLE_MLALGO) if(ENABLE_COVERAGE) add_coverage(hamilt_mlkedf) endif() -endif() \ No newline at end of file +endif() diff --git a/source/source_pw/module_ofdft/of_print_info.cpp b/source/source_pw/module_ofdft/of_print_info.cpp new file mode 100644 index 0000000000..bdfb72133d --- /dev/null +++ b/source/source_pw/module_ofdft/of_print_info.cpp @@ -0,0 +1,144 @@ +#include "source_pw/module_ofdft/of_print_info.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" +#include "source_base/formatter.h" + +/** + * @brief Print nessecary information to the screen, + * and write the components of the total energy into running_log. + */ +void OFDFT::print_info(const int iter, + #ifdef __MPI + double &iter_time, + #else + std::chrono::system_clock::time_point &iter_time, + #endif + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver) +{ + if (iter == 0) + { + std::cout << " ============================= Running OFDFT " + "==============================" + << std::endl; + std::cout << " ITER ETOT/eV EDIFF/eV EFERMI/eV POTNORM TIME/s" + << std::endl; + } + + std::map prefix_map = { + {"cg1", "CG"}, + {"cg2", "CG"}, + {"tn", "TN"} + }; + std::string iteration = prefix_map[PARAM.inp.of_method] + std::to_string(iter); +#ifdef __MPI + double duration = (double)(MPI_Wtime() - iter_time); +#else + double duration + = (std::chrono::duration_cast(std::chrono::system_clock::now() - iter_time)).count() + / static_cast(1e6); +#endif + std::cout << " " << std::setw(8) << iteration + << std::setw(18) << std::scientific << std::setprecision(8) << energy_current * ModuleBase::Ry_to_eV + << std::setw(18) << (energy_current - energy_last) * ModuleBase::Ry_to_eV + << std::setw(13) << std::setprecision(4) << pelec->eferm.get_efval(0) * ModuleBase::Ry_to_eV + << std::setw(13) << std::setprecision(4) << normdLdphi + << std::setw(6) << std::fixed << std::setprecision(2) << duration << std::endl; + + GlobalV::ofs_running << std::setprecision(12); + GlobalV::ofs_running << std::setiosflags(std::ios::right); + + GlobalV::ofs_running << "\nIter" << iter << ": the norm of potential is " << normdLdphi << std::endl; + + std::vector titles; + std::vector energies_Ry; + std::vector energies_eV; + if ((PARAM.inp.out_band[0] > 0 && + ((iter + 1) % PARAM.inp.out_band[0] == 0 || + conv_esolver || + iter == PARAM.inp.scf_nmax)) || + PARAM.inp.init_chg == "file") + { + titles.push_back("E_Total"); + energies_Ry.push_back(pelec->f_en.etot); + titles.push_back("E_Kinetic"); + energies_Ry.push_back(pelec->f_en.ekinetic); + titles.push_back("E_Hartree"); + energies_Ry.push_back(pelec->f_en.hartree_energy); + titles.push_back("E_xc"); + energies_Ry.push_back(pelec->f_en.etxc - pelec->f_en.etxcc); + titles.push_back("E_LocalPP"); + energies_Ry.push_back(pelec->f_en.e_local_pp); + titles.push_back("E_Ewald"); + energies_Ry.push_back(pelec->f_en.ewald_energy); + + kedf_manager->record_energy(titles, energies_Ry); + + std::string vdw_method = PARAM.inp.vdw_method; + if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09 + { + titles.push_back("E_vdwD2"); + energies_Ry.push_back(pelec->f_en.evdw); + } + else if (vdw_method == "d3_0" || vdw_method == "d3_bj") // jiyy add 2019-05, update 2021-05-02 + { + titles.push_back("E_vdwD3"); + energies_Ry.push_back(pelec->f_en.evdw); + } + if (PARAM.inp.imp_sol) + { + titles.push_back("E_sol_el"); + energies_Ry.push_back(pelec->f_en.esol_el); + titles.push_back("E_sol_cav"); + energies_Ry.push_back(pelec->f_en.esol_cav); + } + if (PARAM.inp.efield_flag) + { + titles.push_back("E_efield"); + energies_Ry.push_back(elecstate::Efield::etotefield); + } + if (PARAM.inp.gate_flag) + { + titles.push_back("E_gatefield"); + energies_Ry.push_back(elecstate::Gatefield::etotgatefield); + } + } + else + { + titles.push_back("E_Total"); + energies_Ry.push_back(pelec->f_en.etot); + } + + if (PARAM.globalv.two_fermi) + { + titles.push_back("E_Fermi_up"); + energies_Ry.push_back(pelec->eferm.get_efval(0)); + titles.push_back("E_Fermi_dw"); + energies_Ry.push_back(pelec->eferm.get_efval(1)); + } + else + { + titles.push_back("E_Fermi"); + energies_Ry.push_back(pelec->eferm.get_efval(0)); + } + energies_eV.resize(energies_Ry.size()); + std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double energy) { + return energy * ModuleBase::Ry_to_eV; + }); + FmtTable table(/*titles=*/{"Energy", "Rydberg", "eV"}, + /*nrows=*/titles.size(), + /*formats=*/{"%20s", "%20.12f", "%20.12f"}, 0); + table << titles << energies_Ry << energies_eV; + GlobalV::ofs_running << table.str() << std::endl; + + // reset the iter_time for the next iteration +#ifdef __MPI + iter_time = MPI_Wtime(); +#else + iter_time = std::chrono::system_clock::now(); +#endif +} diff --git a/source/source_pw/module_ofdft/of_print_info.h b/source/source_pw/module_ofdft/of_print_info.h new file mode 100644 index 0000000000..b60eeb69db --- /dev/null +++ b/source/source_pw/module_ofdft/of_print_info.h @@ -0,0 +1,30 @@ +#ifndef OF_PRINT_INFO_H +#define OF_PRINT_INFO_H + +#include "source_estate/elecstate.h" // electronic states +#include "source_pw/module_ofdft/kedf_manager.h" + +#include + + +namespace OFDFT +{ + +void print_info(const int iter, + #ifdef __MPI + double &iter_time, + #else + std::chrono::system_clock::time_point &iter_time, + #endif + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver); + +} + +#endif + + diff --git a/source/source_pw/module_pwdft/setup_pot.cpp b/source/source_pw/module_pwdft/setup_pot.cpp index 7a3b0c711a..5080e265f7 100644 --- a/source/source_pw/module_pwdft/setup_pot.cpp +++ b/source/source_pw/module_pwdft/setup_pot.cpp @@ -38,13 +38,8 @@ void pw::setup_pot(const int istep, //---------------------------------------------------------- //! 1) Renew local pseudopotential //---------------------------------------------------------- - pelec->init_scf(istep, - ucell, - para_grid, - sf.strucFac, - locpp.numeric, - ucell.symm, - (void*)pw_wfc); + pelec->init_scf(ucell, para_grid, sf.strucFac, + locpp.numeric, ucell.symm, (void*)pw_wfc); //---------------------------------------------------------- //! 2) Symmetrize the charge density (rho) diff --git a/tests/09_DeePKS/102_NO_GO_deepks_scf/INPUT b/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_scf/INPUT rename to tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/KPT b/tests/09_DeePKS/01_NO_GO_deepks_scf/KPT similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/KPT rename to tests/09_DeePKS/01_NO_GO_deepks_scf/KPT diff --git a/tests/09_DeePKS/102_NO_GO_deepks_scf/README b/tests/09_DeePKS/01_NO_GO_deepks_scf/README similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_scf/README rename to tests/09_DeePKS/01_NO_GO_deepks_scf/README diff --git a/tests/09_DeePKS/102_NO_GO_deepks_nscf/STRU b/tests/09_DeePKS/01_NO_GO_deepks_scf/STRU similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_nscf/STRU rename to tests/09_DeePKS/01_NO_GO_deepks_scf/STRU diff --git a/tests/09_DeePKS/102_NO_GO_deepks_scf/result.ref b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_scf/result.ref rename to tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref diff --git a/tests/09_DeePKS/102_NO_KP_deepks_scf/INPUT b/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_scf/INPUT rename to tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT diff --git a/tests/09_DeePKS/102_NO_KP_deepks_nscf/KPT b/tests/09_DeePKS/02_NO_KP_deepks_scf/KPT similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_nscf/KPT rename to tests/09_DeePKS/02_NO_KP_deepks_scf/KPT diff --git a/tests/09_DeePKS/102_NO_KP_deepks_scf/README b/tests/09_DeePKS/02_NO_KP_deepks_scf/README similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_scf/README rename to tests/09_DeePKS/02_NO_KP_deepks_scf/README diff --git a/tests/09_DeePKS/102_NO_KP_deepks_nscf/STRU b/tests/09_DeePKS/02_NO_KP_deepks_scf/STRU similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_nscf/STRU rename to tests/09_DeePKS/02_NO_KP_deepks_scf/STRU diff --git a/tests/09_DeePKS/102_NO_KP_deepks_scf/result.ref b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_scf/result.ref rename to tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref diff --git a/tests/09_DeePKS/102_NO_GO_deepks_md/INPUT b/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_md/INPUT rename to tests/09_DeePKS/03_NO_GO_deepks_md/INPUT diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/KPT b/tests/09_DeePKS/03_NO_GO_deepks_md/KPT similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/KPT rename to tests/09_DeePKS/03_NO_GO_deepks_md/KPT diff --git a/tests/09_DeePKS/102_NO_GO_deepks_md/README b/tests/09_DeePKS/03_NO_GO_deepks_md/README similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_md/README rename to tests/09_DeePKS/03_NO_GO_deepks_md/README diff --git a/tests/09_DeePKS/102_NO_GO_deepks_md/STRU b/tests/09_DeePKS/03_NO_GO_deepks_md/STRU similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_md/STRU rename to tests/09_DeePKS/03_NO_GO_deepks_md/STRU diff --git a/tests/09_DeePKS/102_NO_GO_deepks_md/result.ref b/tests/09_DeePKS/03_NO_GO_deepks_md/result.ref similarity index 100% rename from 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tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/INPUT rename to tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_1/KPT b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/KPT similarity index 100% rename from tests/09_DeePKS/103_NO_GO_deepks_vdelta_1/KPT rename to tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/KPT diff --git a/tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/README b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/README similarity index 100% rename from tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/README rename to tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/README diff --git a/tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/STRU b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/STRU similarity index 100% rename from tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/STRU rename to tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/STRU diff --git a/tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref similarity index 100% rename from tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/result.ref rename to tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref diff --git a/tests/09_DeePKS/104_NO_GO_deepks_out_2/INPUT b/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT similarity index 100% rename from tests/09_DeePKS/104_NO_GO_deepks_out_2/INPUT rename to tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_2/KPT b/tests/09_DeePKS/27_NO_GO_deepks_out_2/KPT similarity index 100% rename from tests/09_DeePKS/103_NO_GO_deepks_vdelta_2/KPT rename to tests/09_DeePKS/27_NO_GO_deepks_out_2/KPT diff --git a/tests/09_DeePKS/104_NO_GO_deepks_out_2/README b/tests/09_DeePKS/27_NO_GO_deepks_out_2/README similarity index 100% rename from tests/09_DeePKS/104_NO_GO_deepks_out_2/README rename to tests/09_DeePKS/27_NO_GO_deepks_out_2/README diff --git a/tests/09_DeePKS/104_NO_GO_deepks_out_2/STRU b/tests/09_DeePKS/27_NO_GO_deepks_out_2/STRU similarity index 100% rename from tests/09_DeePKS/104_NO_GO_deepks_out_2/STRU rename to tests/09_DeePKS/27_NO_GO_deepks_out_2/STRU diff --git a/tests/09_DeePKS/104_NO_GO_deepks_out_2/result.ref b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref similarity index 100% rename from tests/09_DeePKS/104_NO_GO_deepks_out_2/result.ref rename to tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref diff --git a/tests/09_DeePKS/104_NO_KP_deepks_out_2/INPUT b/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT similarity index 100% rename from tests/09_DeePKS/104_NO_KP_deepks_out_2/INPUT rename to tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT diff --git a/tests/09_DeePKS/104_NO_KP_deepks_out_2/KPT b/tests/09_DeePKS/28_NO_KP_deepks_out_2/KPT similarity index 100% rename from tests/09_DeePKS/104_NO_KP_deepks_out_2/KPT rename to tests/09_DeePKS/28_NO_KP_deepks_out_2/KPT diff --git a/tests/09_DeePKS/104_NO_KP_deepks_out_2/README b/tests/09_DeePKS/28_NO_KP_deepks_out_2/README similarity index 100% rename from tests/09_DeePKS/104_NO_KP_deepks_out_2/README rename to tests/09_DeePKS/28_NO_KP_deepks_out_2/README diff --git a/tests/09_DeePKS/104_NO_KP_deepks_out_2/STRU b/tests/09_DeePKS/28_NO_KP_deepks_out_2/STRU similarity index 100% rename from tests/09_DeePKS/104_NO_KP_deepks_out_2/STRU rename to tests/09_DeePKS/28_NO_KP_deepks_out_2/STRU diff --git a/tests/09_DeePKS/104_NO_KP_deepks_out_2/result.ref b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref similarity index 100% rename from tests/09_DeePKS/104_NO_KP_deepks_out_2/result.ref rename to tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/INPUT b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT similarity index 79% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/INPUT rename to tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT index 9f8840ad7b..c0676b867b 100644 --- a/tests/09_DeePKS/101_PW_ORB_deepks_s/INPUT +++ b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT @@ -9,16 +9,16 @@ symmetry 0 #Parameters (2.Iteration) ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) basis_type pw gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) mixing_type broyden diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT b/tests/09_DeePKS/97_PW_ORB_deepks_s/KPT similarity index 100% rename from tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT rename to tests/09_DeePKS/97_PW_ORB_deepks_s/KPT diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/README b/tests/09_DeePKS/97_PW_ORB_deepks_s/README similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/README rename to tests/09_DeePKS/97_PW_ORB_deepks_s/README diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/STRU b/tests/09_DeePKS/97_PW_ORB_deepks_s/STRU similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/STRU rename to tests/09_DeePKS/97_PW_ORB_deepks_s/STRU diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/descriptor.dat.ref b/tests/09_DeePKS/97_PW_ORB_deepks_s/descriptor.dat.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/descriptor.dat.ref rename to tests/09_DeePKS/97_PW_ORB_deepks_s/descriptor.dat.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/jle.orb.ref b/tests/09_DeePKS/97_PW_ORB_deepks_s/jle.orb.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/jle.orb.ref rename to tests/09_DeePKS/97_PW_ORB_deepks_s/jle.orb.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/result.ref b/tests/09_DeePKS/97_PW_ORB_deepks_s/result.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/result.ref rename to tests/09_DeePKS/97_PW_ORB_deepks_s/result.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/INPUT b/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/INPUT rename to tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT b/tests/09_DeePKS/98_PW_ORB_deepks_p/KPT similarity index 100% rename from tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT rename to tests/09_DeePKS/98_PW_ORB_deepks_p/KPT diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/README b/tests/09_DeePKS/98_PW_ORB_deepks_p/README similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/README rename to tests/09_DeePKS/98_PW_ORB_deepks_p/README diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/STRU b/tests/09_DeePKS/98_PW_ORB_deepks_p/STRU similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/STRU rename to tests/09_DeePKS/98_PW_ORB_deepks_p/STRU diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/descriptor.dat.ref b/tests/09_DeePKS/98_PW_ORB_deepks_p/descriptor.dat.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/descriptor.dat.ref rename to tests/09_DeePKS/98_PW_ORB_deepks_p/descriptor.dat.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/jle.orb.ref b/tests/09_DeePKS/98_PW_ORB_deepks_p/jle.orb.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/jle.orb.ref rename to tests/09_DeePKS/98_PW_ORB_deepks_p/jle.orb.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/result.ref b/tests/09_DeePKS/98_PW_ORB_deepks_p/result.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/result.ref rename to tests/09_DeePKS/98_PW_ORB_deepks_p/result.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/INPUT b/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/INPUT rename to tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT diff --git a/tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/KPT b/tests/09_DeePKS/99_PW_ORB_deepks_d/KPT similarity index 100% rename from tests/09_DeePKS/103_NO_KP_deepks_out_freq_elec/KPT rename to tests/09_DeePKS/99_PW_ORB_deepks_d/KPT diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_s/README b/tests/09_DeePKS/99_PW_ORB_deepks_d/README similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_s/README rename to tests/09_DeePKS/99_PW_ORB_deepks_d/README diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_p/STRU b/tests/09_DeePKS/99_PW_ORB_deepks_d/STRU similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_p/STRU rename to tests/09_DeePKS/99_PW_ORB_deepks_d/STRU diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/descriptor.dat.ref b/tests/09_DeePKS/99_PW_ORB_deepks_d/descriptor.dat.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/descriptor.dat.ref rename to tests/09_DeePKS/99_PW_ORB_deepks_d/descriptor.dat.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/jle.orb.ref b/tests/09_DeePKS/99_PW_ORB_deepks_d/jle.orb.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/jle.orb.ref rename to tests/09_DeePKS/99_PW_ORB_deepks_d/jle.orb.ref diff --git a/tests/09_DeePKS/101_PW_ORB_deepks_d/result.ref b/tests/09_DeePKS/99_PW_ORB_deepks_d/result.ref similarity index 100% rename from tests/09_DeePKS/101_PW_ORB_deepks_d/result.ref rename to tests/09_DeePKS/99_PW_ORB_deepks_d/result.ref diff --git a/tests/09_DeePKS/CASES1 b/tests/09_DeePKS/CASES1 index e22d970cbd..217c3b26c8 100644 --- a/tests/09_DeePKS/CASES1 +++ b/tests/09_DeePKS/CASES1 @@ -1,2 +1,2 @@ -100_NO_GO_deepks_UT -100_NO_KP_deepks_UT \ No newline at end of file +NO_GO_deepks_UT +NO_KP_deepks_UT diff --git a/tests/09_DeePKS/CASES_CPU.txt b/tests/09_DeePKS/CASES_CPU.txt index e90fd05bef..6d0393047d 100644 --- a/tests/09_DeePKS/CASES_CPU.txt +++ b/tests/09_DeePKS/CASES_CPU.txt @@ -1,31 +1,28 @@ -#101_PW_ORB_deepks_s -#101_PW_ORB_deepks_p -#101_PW_ORB_deepks_d -102_NO_GO_deepks_scf -102_NO_KP_deepks_scf -102_NO_GO_deepks_md -102_NO_KP_deepks_md -102_NO_GO_deepks_nscf -102_NO_KP_deepks_nscf -102_NO_GO_deepks_relax -102_NO_KP_deepks_relax -103_NO_GO_deepks_basic -103_NO_KP_deepks_basic -103_NO_GO_deepks_bandgap -103_NO_GO_deepks_bandgap_2 -103_NO_GO_deepks_bandgap_3 -103_NO_KP_deepks_bandgap -103_NO_KP_deepks_bandgap_2 -103_NO_KP_deepks_bandgap_3 -103_NO_GO_deepks_vdelta_1 -103_NO_KP_deepks_vdelta_1 -103_NO_GO_deepks_vdelta_2 -103_NO_KP_deepks_vdelta_2 -103_NO_GO_deepks_vdelta_r_1 -103_NO_KP_deepks_vdelta_r_1 -103_NO_GO_deepks_vdelta_r_2 -103_NO_KP_deepks_vdelta_r_2 -103_NO_GO_deepks_out_freq_elec -103_NO_KP_deepks_out_freq_elec -104_NO_GO_deepks_out_2 -104_NO_KP_deepks_out_2 \ No newline at end of file +01_NO_GO_deepks_scf +02_NO_KP_deepks_scf +03_NO_GO_deepks_md +04_NO_KP_deepks_md +05_NO_GO_deepks_nscf +06_NO_KP_deepks_nscf +07_NO_GO_deepks_relax +08_NO_KP_deepks_relax +09_NO_GO_deepks_basic +10_NO_KP_deepks_basic +11_NO_GO_deepks_bandgap +12_NO_GO_deepks_bandgap_2 +13_NO_GO_deepks_bandgap_3 +14_NO_KP_deepks_bandgap +15_NO_KP_deepks_bandgap_2 +16_NO_KP_deepks_bandgap_3 +17_NO_GO_deepks_vdelta_1 +18_NO_GO_deepks_vdelta_2 +19_NO_KP_deepks_vdelta_1 +20_NO_KP_deepks_vdelta_2 +21_NO_GO_deepks_vdelta_r_1 +22_NO_GO_deepks_vdelta_r_2 +23_NO_KP_deepks_vdelta_r_1 +24_NO_KP_deepks_vdelta_r_2 +25_NO_GO_deepks_out_freq_elec +26_NO_KP_deepks_out_freq_elec +27_NO_GO_deepks_out_2 +28_NO_KP_deepks_out_2 diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/E_delta_bands_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/E_delta_bands_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/E_delta_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/E_delta_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/F_delta_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/F_delta_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/INPUT b/tests/09_DeePKS/NO_GO_deepks_UT/INPUT similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/INPUT rename to tests/09_DeePKS/NO_GO_deepks_UT/INPUT diff --git a/tests/09_DeePKS/104_NO_GO_deepks_out_2/KPT b/tests/09_DeePKS/NO_GO_deepks_UT/KPT similarity index 100% rename from tests/09_DeePKS/104_NO_GO_deepks_out_2/KPT rename to tests/09_DeePKS/NO_GO_deepks_UT/KPT diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/STRU b/tests/09_DeePKS/NO_GO_deepks_UT/STRU similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/STRU rename to tests/09_DeePKS/NO_GO_deepks_UT/STRU diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/S_I_mu_alpha_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/S_I_mu_alpha_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/S_I_mu_alpha_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/S_I_mu_alpha_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/descriptor_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/descriptor_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/dm b/tests/09_DeePKS/NO_GO_deepks_UT/dm similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/dm rename to tests/09_DeePKS/NO_GO_deepks_UT/dm diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_x_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_x_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_x_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_x_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_y_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_y_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_y_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_y_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_z_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_z_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_z_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/dphialpha_z_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmepsl_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/gdmepsl_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/gdmepsl_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/gdmepsl_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/gdmx_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/gdmx_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/gdmx_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/gdmx_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/gedm_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/gedm_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/gvepsl_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/gvepsl_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/gvepsl_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/gvx_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/gvx_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/gvx_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/iRmat_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/iRmat_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/iRmat_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/iRmat_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb b/tests/09_DeePKS/NO_GO_deepks_UT/jle.orb similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb rename to tests/09_DeePKS/NO_GO_deepks_UT/jle.orb diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/model.ptg b/tests/09_DeePKS/NO_GO_deepks_UT/model.ptg similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/model.ptg rename to tests/09_DeePKS/NO_GO_deepks_UT/model.ptg diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/o_delta_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/o_delta_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/o_delta_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat b/tests/09_DeePKS/NO_GO_deepks_UT/orbpre_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_GO_deepks_UT/orbpre_ref.dat rename to tests/09_DeePKS/NO_GO_deepks_UT/orbpre_ref.dat diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat 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a/tests/09_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat b/tests/09_DeePKS/NO_KP_deepks_UT/S_I_mu_alpha_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_KP_deepks_UT/S_I_mu_alpha_ref.dat rename to tests/09_DeePKS/NO_KP_deepks_UT/S_I_mu_alpha_ref.dat diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat b/tests/09_DeePKS/NO_KP_deepks_UT/descriptor_ref.dat similarity index 100% rename from tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat rename to tests/09_DeePKS/NO_KP_deepks_UT/descriptor_ref.dat diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 b/tests/09_DeePKS/NO_KP_deepks_UT/dm_0 similarity index 100% rename from tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 rename to tests/09_DeePKS/NO_KP_deepks_UT/dm_0 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 b/tests/09_DeePKS/NO_KP_deepks_UT/dm_1 similarity index 100% rename from tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 rename to tests/09_DeePKS/NO_KP_deepks_UT/dm_1 diff --git 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