From 51f1606a4466a4a2a2e5c864665f8e596ae32d12 Mon Sep 17 00:00:00 2001 From: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Date: Sat, 4 Nov 2023 00:02:18 +0800 Subject: [PATCH 1/2] Perform: optimize sKG function (#3145) * refactor sKG function * add Lorentz * optimize sKG function with the property of psi --- docs/advanced/input_files/input-main.md | 14 +- source/module_base/global_function.h | 7 +- .../module_base/global_function_ddotreal.cpp | 63 +- source/module_base/math_chebyshev_def.h | 2 +- source/module_basis/module_pw/pw_basis_k.cpp | 6 +- .../module_cell/module_symmetry/symmetry.cpp | 1 + source/module_esolver/esolver_ks_pw.cpp | 1 + source/module_esolver/esolver_ks_pw_tool.cpp | 14 +- source/module_esolver/esolver_sdft_pw.cpp | 129 +- source/module_esolver/esolver_sdft_pw.h | 108 +- .../module_esolver/esolver_sdft_pw_tool.cpp | 1615 ++++++++----- .../hamilt_pwdft/operator_pw/velocity_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/velocity_pw.h | 25 +- .../hamilt_stodft/sto_forces.cpp | 7 +- .../hamilt_stodft/sto_func.cpp | 8 +- .../module_hamilt_pw/hamilt_stodft/sto_func.h | 2 +- .../hamilt_stodft/sto_iter.cpp | 71 +- .../module_hamilt_pw/hamilt_stodft/sto_iter.h | 10 +- .../hamilt_stodft/sto_stress_pw.cpp | 524 +++-- .../module_hamilt_pw/hamilt_stodft/sto_wf.cpp | 181 +- .../module_hamilt_pw/hamilt_stodft/sto_wf.h | 19 +- source/module_hsolver/hsolver_pw_sdft.h | 2 +- .../module_hsolver/test/test_hsolver_sdft.cpp | 5 +- source/module_io/DEFAULT_TYPE.conf | 2 +- source/module_io/DEFAULT_VALUE.conf | 2 +- source/module_io/input.cpp | 8 +- source/module_io/input.h | 2 +- source/module_io/parameter_pool.cpp | 4 +- source/module_io/test/input_test.cpp | 4 +- source/module_io/test/input_test_para.cpp | 2 +- source/module_io/test/parameter_pool_test.cpp | 2 +- source/module_io/test/support/INPUT | 2 +- source/module_io/test/support/witestfile | 2 +- source/module_io/test/write_input_test.cpp | 36 +- source/module_io/write_input.cpp | 2 +- .../184_PW_BNDKPAR_SDFT_ALL/result.ref | 8 +- .../184_PW_BNDKPAR_SDFT_MALL/result.ref | 8 +- tests/integrate/186_PW_KG_100/refOnsager.txt | 848 +++---- .../integrate/186_PW_NLKG_100/refOnsager.txt | 874 +++---- tests/integrate/186_PW_NSCF_KG_100/INPUT | 1 - .../186_PW_NSCF_KG_100/refOnsager.txt | 844 +++---- tests/integrate/186_PW_SKG_10D10S/INPUT | 1 - .../186_PW_SKG_10D10S/refOnsager.txt | 2000 ++++++++--------- tests/integrate/186_PW_SKG_ALL/INPUT | 1 - tests/integrate/186_PW_SKG_ALL/refOnsager.txt | 2000 ++++++++--------- tests/integrate/186_PW_SNLKG_10D10S/INPUT | 1 - .../186_PW_SNLKG_10D10S/refOnsager.txt | 2000 ++++++++--------- 47 files changed, 6080 insertions(+), 5390 deletions(-) mode change 100644 => 100755 source/module_base/math_chebyshev_def.h mode change 100644 => 100755 source/module_esolver/esolver_sdft_pw_tool.cpp diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 711ed7102b..aed16d90c1 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -338,7 +338,7 @@ - [test\_skip\_ewald](#test_skip_ewald) - [Electronic conductivities](#electronic-conductivities) - [cal\_cond](#cal_cond) - - [cond\_nche](#cond_nche) + - [cond\_che\_thr](#cond_che_thr) - [cond\_dw](#cond_dw) - [cond\_wcut](#cond_wcut) - [cond\_dt](#cond_dt) @@ -1131,8 +1131,8 @@ These variables are used to control the parameters of stochastic DFT (SDFT), mi ### npart_sto - **Type**: Integer -- **Availability**: [method_sto](#method_sto) = `2` and [out_dos](#out_dos) = `True` -- **Description**: Make memory cost to 1/npart_sto times of the previous one when running the post process of SDFT like DOS. +- **Availability**: [method_sto](#method_sto) = `2` and [out_dos](#out_dos) = `True` or [cal_cond](#cal_cond) = `True` +- **Description**: Make memory cost to 1/npart_sto times of the previous one when running the post process of SDFT like DOS or conductivities. - **Default**: 1 [back to top](#full-list-of-input-keywords) @@ -3130,12 +3130,12 @@ Thermal conductivities: $\kappa = \lim_{\omega\to 0}\kappa(\omega)$. - **Description**: Whether to calculate electronic conductivities. - **Default**: False -### cond_nche +### cond_che_thr -- **Type**: Integer +- **Type**: Real - **Availability**: [esolver_type](#esolver_type) = `sdft` -- **Description**: Chebyshev expansion orders for stochastic Kubo Greenwood. -- **Default**: 20 +- **Description**: Control the error of Chebyshev expansions for conductivities. +- **Default**: 1e-8 ### cond_dw diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h index d52193d912..e31434085d 100644 --- a/source/module_base/global_function.h +++ b/source/module_base/global_function.h @@ -336,10 +336,11 @@ static inline void FREE_MUL_PTR(T_element* v, const T_N_first N_first, const T_N v = nullptr; } -double ddot_real( +template +T ddot_real( const int & dim, - const std::complex* psi_L, - const std::complex* psi_R, + const std::complex* psi_L, + const std::complex* psi_R, const bool reduce = true) ; //========================================================== diff --git a/source/module_base/global_function_ddotreal.cpp b/source/module_base/global_function_ddotreal.cpp index 4ba88753ba..1a401191f5 100644 --- a/source/module_base/global_function_ddotreal.cpp +++ b/source/module_base/global_function_ddotreal.cpp @@ -1,38 +1,45 @@ -#include "global_function.h" #include "blas_connector.h" +#include "global_function.h" #include "module_base/parallel_reduce.h" namespace ModuleBase { namespace GlobalFunc { - double ddot_real - ( - const int &dim, - const std::complex* psi_L, - const std::complex* psi_R, - const bool reduce - ) + +template double ddot_real(const int& dim, + const std::complex* psi_L, + const std::complex* psi_R, + const bool reduce); +template float ddot_real(const int& dim, + const std::complex* psi_L, + const std::complex* psi_R, + const bool reduce); + +template +T ddot_real(const int& dim, const std::complex* psi_L, const std::complex* psi_R, const bool reduce) +{ + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // qianrui modify 2021-3-14 + // Note that ddot_(2*dim,a,1,b,1) = REAL( zdotc_(dim,a,1,b,1) ) + int dim2 = 2 * dim; + T *pL, *pR; + pL = (T*)psi_L; + pR = (T*)psi_R; + T result = BlasConnector::dot(dim2, pL, 1, pR, 1); + if (reduce) + Parallel_Reduce::reduce_pool(result); + return result; + //====================================================================== + /*std::complex result(0,0); + for (int i=0;i result(0,0); - for (int i=0;i>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + result += conj( psi_L[i] ) * psi_R[i]; } + Parallel_Reduce::reduce_complex_double_pool( result ); + return result.real();*/ + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> } -} \ No newline at end of file + +} // namespace GlobalFunc +} // namespace ModuleBase \ No newline at end of file diff --git a/source/module_base/math_chebyshev_def.h b/source/module_base/math_chebyshev_def.h old mode 100644 new mode 100755 index fd01a10f71..5e5471b899 --- a/source/module_base/math_chebyshev_def.h +++ b/source/module_base/math_chebyshev_def.h @@ -434,7 +434,7 @@ void Chebyshev::recurs_complex( { for(int i = 0; i < N; ++i) { - arraynp1[i+ib*LDA]=2.0*arraynp1[i+ib*LDA]-arrayn_1[i+ib*LDA]; + arraynp1[i+ib*LDA]=REAL(2.0)*arraynp1[i+ib*LDA]-arrayn_1[i+ib*LDA]; } } } diff --git a/source/module_basis/module_pw/pw_basis_k.cpp b/source/module_basis/module_pw/pw_basis_k.cpp index ce2bd77a90..02d5614e4b 100644 --- a/source/module_basis/module_pw/pw_basis_k.cpp +++ b/source/module_basis/module_pw/pw_basis_k.cpp @@ -295,9 +295,9 @@ ModuleBase::Vector3& PW_Basis_K::getgcar(const int ik, const int igl) co ModuleBase::Vector3 PW_Basis_K::getgdirect(const int ik, const int igl) const { ModuleBase::Vector3 f = this->latvec * this->gcar[ik * this->npwk_max + igl]; - f.x = floor(f.x+0.1); - f.y = floor(f.y+0.1); - f.z = floor(f.z+0.1); + f.x = std::round(f.x); + f.y = std::round(f.y); + f.z = std::round(f.z); return f; } diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp index e2c8728079..8b001c518f 100644 --- a/source/module_cell/module_symmetry/symmetry.cpp +++ b/source/module_cell/module_symmetry/symmetry.cpp @@ -1627,6 +1627,7 @@ for (int g_index = 0; g_index < group_index; g_index++) delete[] isymflag; delete[] table_xyz; delete[] invmap; + delete[] count_xyz; ModuleBase::timer::tick("Symmetry","rhog_symmetry"); } diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 948d2b68b5..437192fc72 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -108,6 +108,7 @@ ESolver_KS_PW::~ESolver_KS_PW() delete this->psi_init; this->psi_init = nullptr; } + delete this->psi; } template void ESolver_KS_PW::Init_GlobalC(Input& inp, UnitCell& cell) diff --git a/source/module_esolver/esolver_ks_pw_tool.cpp b/source/module_esolver/esolver_ks_pw_tool.cpp index db1e54d544..556caa7d5a 100644 --- a/source/module_esolver/esolver_ks_pw_tool.cpp +++ b/source/module_esolver/esolver_ks_pw_tool.cpp @@ -55,7 +55,8 @@ void ESolver_KS_PW::KG(const double fwhmin, ModuleBase::GlobalFunc::ZEROS(ct22, nt); hamilt::Velocity velop(this->pw_wfc, this->kv.isk.data(), &GlobalC::ppcell, &GlobalC::ucell, INPUT.cond_nonlocal); - double decut = (wcut + 5*fwhmin) / ModuleBase::Ry_to_eV; + double decut = (wcut + fwhmin) / ModuleBase::Ry_to_eV; + std::cout<<"Recommended dt: "<<0.25*M_PI/decut<<" a.u."<::calcondw(const int nt, ofscond << std::setw(8) << (iw + 0.5) * dw * ModuleBase::Ry_to_eV << std::setw(20) << cw11[iw] << std::setw(20) << kappa[iw] << std::setw(20) << cw12[iw] << std::setw(20) << cw22[iw] << std::endl; } - std::cout << std::setprecision(6) << "DC electrical conductivity: " << cw11[0] - (cw11[1] - cw11[0]) * 0.5 - << " Sm^-1" << std::endl; - std::cout << std::setprecision(6) << "Thermal conductivity: " << kappa[0] - (kappa[1] - kappa[0]) * 0.5 - << " W(mK)^-1" << std::endl; - ; + double sigma0 = cw11[0] - (cw11[1] - cw11[0]) * 0.5; + double kappa0 = kappa[0] - (kappa[1] - kappa[0]) * 0.5; + double Lorent0 = kappa0 / sigma0 / Occupy::gaussian_parameter / ModuleBase::Ry_to_eV / 11604.518026 * pow(1.6021766208e-19/1.3806505e-23, 2); + std::cout << std::setprecision(6) << "DC electrical conductivity: " << sigma0 << " Sm^-1" << std::endl; + std::cout << std::setprecision(6) << "Thermal conductivity: " << kappa0 << " W(mK)^-1" << std::endl; + std::cout << std::setprecision(6) << "Lorenz number: "< #include +#include "module_base/memory.h" #include "module_base/timer.h" #include "module_elecstate/elecstate_pw_sdft.h" #include "module_hsolver/diago_iter_assist.h" @@ -13,8 +14,8 @@ //-------------------Temporary------------------ #include "module_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_elecstate/module_charge/symmetry_rho.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" //---------------------------------------------- //-----force------------------- #include "module_hamilt_pw/hamilt_stodft/sto_forces.h" @@ -35,10 +36,11 @@ ESolver_SDFT_PW::~ESolver_SDFT_PW() { } -void ESolver_SDFT_PW::Init(Input &inp, UnitCell &ucell) +void ESolver_SDFT_PW::Init(Input& inp, UnitCell& ucell) { this->nche_sto = inp.nche_sto; - ESolver_KS::Init(inp,ucell); + this->method_sto = inp.method_sto; + ESolver_KS::Init(inp, ucell); this->pelec = new elecstate::ElecStatePW_SDFT(pw_wfc, &(chr), @@ -54,7 +56,7 @@ void ESolver_SDFT_PW::Init(Input &inp, UnitCell &ucell) this->pelec->omega = GlobalC::ucell.omega; // Initializee the potential. - if(this->pelec->pot == nullptr) + if (this->pelec->pot == nullptr) { this->pelec->pot = new elecstate::Potential(pw_rhod, pw_rho, @@ -66,29 +68,28 @@ void ESolver_SDFT_PW::Init(Input &inp, UnitCell &ucell) GlobalTemp::veff = &(this->pelec->pot->get_effective_v()); } - //Maybe NSPIN=2 is not considered in this ESolver, but FYI - //Fix pelec->wg by ocp_kb - if(GlobalV::ocp) + // Maybe NSPIN=2 is not considered in this ESolver, but FYI + // Fix pelec->wg by ocp_kb + if (GlobalV::ocp) { this->pelec->fixed_weights(GlobalV::ocp_kb); } - this->Init_GlobalC(inp,ucell);//temporary + this->Init_GlobalC(inp, ucell); // temporary stowf.init(&kv, pw_wfc->npwk_max); if (INPUT.nbands_sto != 0) - Init_Sto_Orbitals(this->stowf, inp.seed_sto, kv.nks); + Init_Sto_Orbitals(this->stowf, inp.seed_sto); else - Init_Com_Orbitals(this->stowf, wf.npwx); - for (int ik = 0; ik < kv.nks; ++ik) + Init_Com_Orbitals(this->stowf); + size_t size = stowf.chi0->size(); + this->stowf.shchi = new psi::Psi>(kv.nks, stowf.nchip_max, wf.npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::shchi", size * sizeof(std::complex)); + if (GlobalV::NBANDS > 0) { - this->stowf.shchi[ik].create(this->stowf.nchip[ik], wf.npwx, false); - if(GlobalV::NBANDS > 0) - { - this->stowf.chiortho[ik].create(this->stowf.nchip[ik], wf.npwx, false); - } + this->stowf.chiortho = new psi::Psi>(kv.nks, stowf.nchip_max, wf.npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::chiortho", size * sizeof(std::complex)); } - this->phsol = new hsolver::HSolverPW_SDFT(&kv, pw_wfc, &wf, this->stowf, inp.method_sto); } @@ -96,12 +97,12 @@ void ESolver_SDFT_PW::beforescf(const int istep) { ESolver_KS_PW::beforescf(istep); if (istep > 0 && INPUT.nbands_sto != 0 && INPUT.initsto_freq > 0 && istep % INPUT.initsto_freq == 0) - Update_Sto_Orbitals(this->stowf, INPUT.seed_sto, kv.nks); + Update_Sto_Orbitals(this->stowf, INPUT.seed_sto); } void ESolver_SDFT_PW::eachiterfinish(int iter) { - //this->pelec->print_eigenvalue(GlobalV::ofs_running); + // this->pelec->print_eigenvalue(GlobalV::ofs_running); this->pelec->cal_energies(2); } void ESolver_SDFT_PW::afterscf(const int istep) @@ -118,9 +119,9 @@ void ESolver_SDFT_PW::afterscf(const int istep) &this->sf); } - if(GlobalV::out_chg > 0) + if (GlobalV::out_chg > 0) { - for(int is=0; isconv_elec, this->pelec->f_en.etot); } @@ -155,21 +156,21 @@ void ESolver_SDFT_PW::hamilt2density(int istep, int iter, double ethr) this->pelec->f_en.demet = 0.0; // choose if psi should be diag in subspace // be careful that istep start from 0 and iter start from 1 - if(istep==0&&iter==1) + if (istep == 0 && iter == 1) { hsolver::DiagoIterAssist>::need_subspace = false; } - else + else { hsolver::DiagoIterAssist>::need_subspace = true; - } - hsolver::DiagoIterAssist>::PW_DIAG_THR = ethr; + } + hsolver::DiagoIterAssist>::PW_DIAG_THR = ethr; hsolver::DiagoIterAssist>::PW_DIAG_NMAX = GlobalV::PW_DIAG_NMAX; this->phsol->solve(this->p_hamilt, this->psi[0], this->pelec, pw_wfc, this->stowf, istep, iter, GlobalV::KS_SOLVER); - if(GlobalV::MY_STOGROUP==0) + if (GlobalV::MY_STOGROUP == 0) { Symmetry_rho srho; - for(int is=0; is < GlobalV::NSPIN; is++) + for (int is = 0; is < GlobalV::NSPIN; is++) { srho.begin(is, *(this->pelec->charge), pw_rho, GlobalC::Pgrid, this->symm); } @@ -178,7 +179,8 @@ void ESolver_SDFT_PW::hamilt2density(int istep, int iter, double ethr) else { #ifdef __MPI - if(ModuleSymmetry::Symmetry::symm_flag == 1) MPI_Barrier(MPI_COMM_WORLD); + if (ModuleSymmetry::Symmetry::symm_flag == 1) + MPI_Barrier(MPI_COMM_WORLD); #endif } } @@ -188,14 +190,14 @@ double ESolver_SDFT_PW::cal_Energy() return this->pelec->f_en.etot; } -void ESolver_SDFT_PW::cal_Force(ModuleBase::matrix &force) +void ESolver_SDFT_PW::cal_Force(ModuleBase::matrix& force) { - Sto_Forces ff(GlobalC::ucell.nat); + Sto_Forces ff(GlobalC::ucell.nat); ff.cal_stoforce(force, *this->pelec, pw_rho, &this->symm, &sf, &kv, pw_wfc, this->psi, this->stowf); } -void ESolver_SDFT_PW::cal_Stress(ModuleBase::matrix &stress) +void ESolver_SDFT_PW::cal_Stress(ModuleBase::matrix& stress) { - Sto_Stress_PW ss; + Sto_Stress_PW ss; ss.cal_stress(stress, *this->pelec, pw_rho, &this->symm, &sf, &kv, pw_wfc, this->psi, this->stowf, pelec->charge); } void ESolver_SDFT_PW::postprocess() @@ -207,34 +209,49 @@ void ESolver_SDFT_PW::postprocess() GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; ModuleIO::write_istate_info(this->pelec->ekb, this->pelec->wg, kv, &(GlobalC::Pkpoints)); - ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder();//release lots of memories - int nche_test = 0; - if(INPUT.cal_cond) nche_test = std::max(nche_test, INPUT.cond_nche); - if(INPUT.out_dos) nche_test = std::max(nche_test, INPUT.dos_nche); - if(nche_test > 0) check_che(nche_test); - - if(INPUT.cal_cond) - { - this->sKG(INPUT.cond_nche,INPUT.cond_fwhm,INPUT.cond_wcut,INPUT.cond_dw,INPUT.cond_dt, INPUT.cond_dtbatch); + ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder(); // release lots of memories + int nche_test = this->nche_sto; + if (INPUT.out_dos) + nche_test = std::max(nche_test, INPUT.dos_nche); + int cond_nche; + if (INPUT.cal_cond) + { + cond_nche = set_cond_nche(INPUT.cond_dt, INPUT.cond_dtbatch, 1e-8); + nche_test = std::max(nche_test, cond_nche); } - if(INPUT.out_dos) - { + if (nche_test > 0) + check_che(nche_test); + + if (INPUT.out_dos) + { double emax, emin; - if(INPUT.dos_setemax) + if (INPUT.dos_setemax) emax = INPUT.dos_emax_ev; else - emax = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emax*ModuleBase::Ry_to_eV; - if(INPUT.dos_setemin) - emin = INPUT.dos_emin_ev; + emax = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emax * ModuleBase::Ry_to_eV; + if (INPUT.dos_setemin) + emin = INPUT.dos_emin_ev; else - emin = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emin*ModuleBase::Ry_to_eV; - if(!INPUT.dos_setemax && !INPUT.dos_setemin) - { - double delta=(emax-emin)*INPUT.dos_scale; - emax=emax+delta/2.0; - emin=emin-delta/2.0; - } - this->caldos(INPUT.dos_nche, INPUT.dos_sigma, emin, emax, INPUT.dos_edelta_ev, INPUT.npart_sto ); + emin = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emin * ModuleBase::Ry_to_eV; + if (!INPUT.dos_setemax && !INPUT.dos_setemin) + { + double delta = (emax - emin) * INPUT.dos_scale; + emax = emax + delta / 2.0; + emin = emin - delta / 2.0; + } + this->caldos(INPUT.dos_nche, INPUT.dos_sigma, emin, emax, INPUT.dos_edelta_ev, INPUT.npart_sto); + } + + // sKG cost memory, and it should be placed at the end of the program + if (INPUT.cal_cond) + { + this->sKG(cond_nche, + INPUT.cond_fwhm, + INPUT.cond_wcut, + INPUT.cond_dw, + INPUT.cond_dt, + INPUT.cond_dtbatch, + INPUT.npart_sto); } } diff --git a/source/module_esolver/esolver_sdft_pw.h b/source/module_esolver/esolver_sdft_pw.h index a301acf3f8..19e1b2cf86 100644 --- a/source/module_esolver/esolver_sdft_pw.h +++ b/source/module_esolver/esolver_sdft_pw.h @@ -2,54 +2,118 @@ #define ESOLVER_SDFT_PW_H #include "esolver_ks_pw.h" -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" -#include "module_hamilt_pw/hamilt_stodft/sto_iter.h" +#include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" #include "module_hamilt_pw/hamilt_stodft/sto_hchi.h" +#include "module_hamilt_pw/hamilt_stodft/sto_iter.h" +#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" namespace ModuleESolver { -class ESolver_SDFT_PW: public ESolver_KS_PW> +class ESolver_SDFT_PW : public ESolver_KS_PW> { -public: + public: ESolver_SDFT_PW(); ~ESolver_SDFT_PW(); - void Init(Input &inp, UnitCell &cell) override; + void Init(Input& inp, UnitCell& cell) override; double cal_Energy() override; void cal_Force(ModuleBase::matrix& force) override; void cal_Stress(ModuleBase::matrix& stress) override; -public: + + public: Stochastic_WF stowf; - Stochastic_Iter stoiter; -protected: - virtual void beforescf(const int istep) override; - // virtual void eachiterinit(int iter) override; + protected: + virtual void beforescf(const int istep) override; + // virtual void eachiterinit(int iter) override; virtual void hamilt2density(const int istep, const int iter, const double ethr) override; virtual void nscf() override; virtual void othercalculation(const int istep) override; - virtual void eachiterfinish(const int iter) override; + virtual void eachiterfinish(const int iter) override; virtual void afterscf(const int istep) override; virtual void postprocess() override; -public: - //Stochastic Kubo-Greenwood - void sKG(const int nche_KG, const double fwhmin, const double wcut, - const double dw_in, const double dt_in, const int nbatch); - //calculate DOS - void caldos(const int nche_dos, const double sigmain, - const double emin, const double emax, const double de, const int npart); + public: + /** + * @brief calculate Stochastic Kubo-Greenwood + * + * @param nche_KG Number Chebyshev orders + * @param fwhmin FWHM + * @param wcut cutoff omega + * @param dw_in omega step + * @param dt_in t step + * @param nbatch t step batch + * @param npart_sto number stochastic wavefunctions parts to evalution simultaneously + */ + void sKG(const int nche_KG, + const double fwhmin, + const double wcut, + const double dw_in, + const double dt_in, + const int nbatch, + const int npart_sto); + // calculate DOS + void caldos(const int nche_dos, + const double sigmain, + const double emin, + const double emax, + const double de, + const int npart); + + private: + int nche_sto; ///< norder of Chebyshev + int method_sto; ///< method of SDFT -private: - int nche_sto; //norder of Chebyshev + /** + * @brief Check if Emin and Emax are converged + * + * @param nche_in N order of Chebyshev expansion + */ void check_che(const int nche_in); + /** + * @brief Set the N order of Chebyshev expansion for conductivities + * + * @param dt t step + * @param nbatch number of t batch + * @param cond_thr threshold of errors for conductivities + * @return N order of Chebyshev + */ + int set_cond_nche(const double dt, const int nbatch, const double cond_thr); + /** + * @brief calculate Jmatrix + * + */ + void cal_jmatrix(const psi::Psi>& kspsi_all, + const psi::Psi>& vkspsi, + const double* en, + const double* en_all, + std::complex* leftfact, + std::complex* rightfact, + const psi::Psi>& leftchi, + psi::Psi>& rightchi, + psi::Psi>& left_hchi, + psi::Psi>& batch_vchi, + psi::Psi>& batch_vhchi, +#ifdef __MPI + psi::Psi>& chi_all, + psi::Psi>& hchi_all, + void* gatherinfo_ks, + void* gatherinfo_sto, +#endif + const int& bsize_psi, + std::vector>& j1, + std::vector>& j2, + hamilt::Velocity& velop, + const int& ik, + const std::complex& factor, + const int bandinfo[6]); }; -}//namespace ModuleESolver +} // namespace ModuleESolver -//temporary setting: removed GlobalC but not breaking design philosophy +// temporary setting: removed GlobalC but not breaking design philosophy namespace GlobalTemp { diff --git a/source/module_esolver/esolver_sdft_pw_tool.cpp b/source/module_esolver/esolver_sdft_pw_tool.cpp old mode 100644 new mode 100755 index 3e16c8455b..1c94666fbb --- a/source/module_esolver/esolver_sdft_pw_tool.cpp +++ b/source/module_esolver/esolver_sdft_pw_tool.cpp @@ -1,5 +1,6 @@ -#include "esolver_sdft_pw.h" +#include +#include "esolver_sdft_pw.h" #include "module_base/complexmatrix.h" #include "module_base/constants.h" #include "module_base/global_function.h" @@ -8,27 +9,100 @@ #include "module_base/timer.h" #include "module_base/vector3.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" -#include "module_hsolver/diago_iter_assist.h" #include "module_hsolver/hsolver_pw_sdft.h" -#define TWOSQRT2LN2 2.354820045030949 //FWHM = 2sqrt(2ln2) * \sigma +#define TWOSQRT2LN2 2.354820045030949 // FWHM = 2sqrt(2ln2) * \sigma #define FACTOR 1.839939223835727e7 namespace ModuleESolver { -void parallelks(int &ksbandper, int &startband) +struct parallel_distribution { - ksbandper = GlobalV::NBANDS / GlobalV::NSTOGROUP; - startband = ksbandper * GlobalV::MY_STOGROUP; - if(GlobalV::MY_STOGROUP < GlobalV::NBANDS % GlobalV::NSTOGROUP) - { - ++ksbandper; - startband += GlobalV::MY_STOGROUP; + parallel_distribution(const int& num_all, const int& np, const int myrank) + { + int num_per = num_all / np; + int st_per = num_per * myrank; + int re = num_all % np; + if (myrank < re) + { + ++num_per; + st_per += myrank; + } + else + { + st_per += re; + } + this->start = st_per; + this->num_per = num_per; } - else + int start; + int num_per; +}; + +#ifdef __MPI +struct info_gatherv +{ + info_gatherv(const int& ngroup_per, const int& np, const int& num_in_group, MPI_Comm comm_world) { - startband += GlobalV::NBANDS % GlobalV::NSTOGROUP; + nrecv = new int[np]; + displs = new int[np]; + MPI_Allgather(&ngroup_per, 1, MPI_INT, nrecv, 1, MPI_INT, comm_world); + displs[0] = 0; + for (int i = 1; i < np; ++i) + { + displs[i] = displs[i - 1] + nrecv[i - 1]; + } + for (int i = 0; i < np; ++i) + { + nrecv[i] *= num_in_group; + displs[i] *= num_in_group; + } } + ~info_gatherv() + { + delete[] nrecv; + delete[] displs; + } + int* nrecv = nullptr; + int* displs = nullptr; +}; +#endif +void convert_psi(const psi::Psi>& psi_in, psi::Psi>& psi_out) +{ + psi_in.fix_k(0); + psi_out.fix_k(0); + for (int i = 0; i < psi_in.size(); ++i) + { + psi_out.get_pointer()[i] = static_cast>(psi_in.get_pointer()[i]); + } + return; +} + +psi::Psi>* gatherchi(psi::Psi>& chi, + psi::Psi>& chi_all, + const int& npwx, + int* nrecv_sto, + int* displs_sto, + const int perbands_sto) +{ + psi::Psi>* p_chi; + p_chi = χ +#ifdef __MPI + if (GlobalV::NSTOGROUP > 1) + { + p_chi = &chi_all; + ModuleBase::timer::tick("sKG", "bands_gather"); + MPI_Allgatherv(chi.get_pointer(), + perbands_sto * npwx, + MPI_COMPLEX, + chi_all.get_pointer(), + nrecv_sto, + displs_sto, + MPI_COMPLEX, + PARAPW_WORLD); + ModuleBase::timer::tick("sKG", "bands_gather"); + } +#endif + return p_chi; } void ESolver_SDFT_PW::check_che(const int nche_in) @@ -41,609 +115,1071 @@ void ESolver_SDFT_PW::check_che(const int nche_in) ModuleBase::Chebyshev chetest(nche_in); Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter; Stochastic_hchi& stohchi = stoiter.stohchi; - int ntest = 2; - for (int ik = 0;ik < nk; ++ik) - { + int ntest0 = 5; + stohchi.Emax = pw_wfc->gk_ecut * pw_wfc->tpiba2; + if (GlobalV::NBANDS > 0) + { + double tmpemin = 1e10; + for (int ik = 0; ik < nk; ++ik) + { + tmpemin = std::min(tmpemin, this->pelec->ekb(ik, GlobalV::NBANDS - 1)); + } + stohchi.Emin = tmpemin; + } + else + { + stohchi.Emin = 0; + } + for (int ik = 0; ik < nk; ++ik) + { this->p_hamilt->updateHk(ik); stoiter.stohchi.current_ik = ik; const int npw = kv.ngk[ik]; - std::complex *pchi = new std::complex [npw]; - for(int i = 0; i < ntest ; ++i) + std::complex* pchi = nullptr; + int ntest = std::min(ntest0, stowf.nchip[ik]); + for (int i = 0; i < ntest; ++i) { - for(int ig = 0; ig < npw; ++ig) + if (INPUT.nbands_sto == 0) + { + pchi = new std::complex[npw]; + for (int ig = 0; ig < npw; ++ig) + { + double rr = std::rand() / double(RAND_MAX); + double arg = std::rand() / double(RAND_MAX); + pchi[ig] = std::complex(rr * cos(arg), rr * sin(arg)); + } + } + else if (GlobalV::NBANDS > 0) + { + pchi = &stowf.chiortho[0](ik, i, 0); + } + else { - double rr = std::rand()/double(RAND_MAX); - double arg = std::rand()/double(RAND_MAX); - pchi[ig] = std::complex(rr * cos(arg), rr * sin(arg)); + pchi = &stowf.chi0[0](ik, i, 0); } - while(1) + while (1) { bool converge; - converge= chetest.checkconverge(&stohchi, &Stochastic_hchi::hchi_norm, - pchi, npw, stohchi.Emax, stohchi.Emin, 5.0); - - if(!converge) - { + converge = chetest.checkconverge(&stohchi, + &Stochastic_hchi::hchi_norm, + pchi, + npw, + stohchi.Emax, + stohchi.Emin, + 2.0); + + if (!converge) + { change = true; - } + } else - { + { break; - } + } + } + if (INPUT.nbands_sto == 0) + { + delete[] pchi; } } - delete[] pchi; - if(ik == nk-1) + if (ik == nk - 1) { +#ifdef __MPI + MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emax, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emin, 1, MPI_DOUBLE, MPI_MIN, MPI_COMM_WORLD); +#endif stoiter.stofunc.Emax = stohchi.Emax; stoiter.stofunc.Emin = stohchi.Emin; + GlobalV::ofs_running << "New Emax " << stohchi.Emax << " ; new Emin " << stohchi.Emin << std::endl; + change = false; + } + } +} + +int ESolver_SDFT_PW::set_cond_nche(const double dt, const int nbatch, const double cond_thr) +{ + int nche_guess = 1000; + ModuleBase::Chebyshev chet(nche_guess); + Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter; + const double mu = this->pelec->eferm.ef; + stoiter.stofunc.mu = mu; + stoiter.stofunc.t = 0.5 * dt * nbatch; + chet.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::n_sin); + + int nche; + bool find = false; + std::ofstream cheofs("Chebycoef"); + for (int i = 1; i < nche_guess; ++i) + { + double error = std::abs(chet.coef_complex[i] / chet.coef_complex[0]); + cheofs << std::setw(5) << i << std::setw(20) << error << std::endl; + if (!find && error < cond_thr) + { + nche = i + 1; + std::cout << "set N order of Chebyshev for KG as " << nche << std::endl; + find = true; + } + } + cheofs.close(); + + if (!find) + { + ModuleBase::WARNING_QUIT("ESolver_SDFT_PW", "N order of Chebyshev for KG will be larger than 1000!"); + } + + return nche; +} + +void ESolver_SDFT_PW::cal_jmatrix(const psi::Psi>& kspsi_all, + const psi::Psi>& vkspsi, + const double* en, + const double* en_all, + std::complex* leftfact, + std::complex* rightfact, + const psi::Psi>& leftchi, + psi::Psi>& rightchi, + psi::Psi>& left_hchi, + psi::Psi>& batch_vchi, + psi::Psi>& batch_vhchi, #ifdef __MPI - MPI_Allreduce(MPI_IN_PLACE, &stoiter.stofunc.Emax, 1, MPI_DOUBLE, MPI_MAX , MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, &stoiter.stofunc.Emin, 1, MPI_DOUBLE, MPI_MIN , MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, &change, 1, MPI_CHAR, MPI_LOR , MPI_COMM_WORLD); + psi::Psi>& chi_all, + psi::Psi>& hchi_all, + void* gatherinfo_ks, + void* gatherinfo_sto, #endif - stohchi.Emin = stoiter.stofunc.Emin; - stohchi.Emax = stoiter.stofunc.Emax; - if(change) - { - GlobalV::ofs_running<<"New Emax "<>& j1, + std::vector>& j2, + hamilt::Velocity& velop, + const int& ik, + const std::complex& factor, + const int bandinfo[6]) +{ + ModuleBase::timer::tick(this->classname, "cal_jmatrix"); + const char transa = 'C'; + const char transb = 'N'; + const std::complex float_factor = static_cast>(factor); + const std::complex conjfactor = std::conj(float_factor); + const float mu = static_cast(this->pelec->eferm.ef); + const std::complex zero = 0.0; + const int npwx = wf.npwx; + const int npw = kv.ngk[ik]; + const int ndim = 3; + const int perbands_ks = bandinfo[0]; + const int perbands_sto = bandinfo[1]; + const int perbands = bandinfo[2]; + const int allbands_ks = bandinfo[3]; + const int allbands_sto = bandinfo[4]; + const int allbands = bandinfo[5]; + const int dim_jmatrix = perbands_ks * allbands_sto + perbands_sto * allbands; + Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter; + + psi::Psi> right_hchi(1, perbands_sto, npwx, kv.ngk.data()); + psi::Psi> f_rightchi(1, perbands_sto, npwx, kv.ngk.data()); + psi::Psi> f_right_hchi(1, perbands_sto, npwx, kv.ngk.data()); + + stoiter.stohchi.hchi(leftchi.get_pointer(), left_hchi.get_pointer(), perbands_sto); + stoiter.stohchi.hchi(rightchi.get_pointer(), right_hchi.get_pointer(), perbands_sto); + convert_psi(rightchi, f_rightchi); + convert_psi(right_hchi, f_right_hchi); + right_hchi.resize(1, 1, 1); + + psi::Psi>* rightchi_all = &f_rightchi; + psi::Psi>* righthchi_all = &f_right_hchi; + std::complex*tmprightf_all = nullptr, *rightf_all = rightfact; +#ifdef __MPI + info_gatherv* ks_fact = static_cast(gatherinfo_ks); + info_gatherv* sto_npwx = static_cast(gatherinfo_sto); + rightchi_all = gatherchi(f_rightchi, chi_all, npwx, sto_npwx->nrecv, sto_npwx->displs, perbands_sto); + righthchi_all = gatherchi(f_right_hchi, hchi_all, npwx, sto_npwx->nrecv, sto_npwx->displs, perbands_sto); + if (GlobalV::NSTOGROUP > 1 && rightfact != nullptr) + { + tmprightf_all = new std::complex[allbands_ks]; + rightf_all = tmprightf_all; + MPI_Allgatherv(rightfact, + perbands_ks, + MPI_DOUBLE_COMPLEX, + rightf_all, + ks_fact->nrecv, + ks_fact->displs, + MPI_DOUBLE_COMPLEX, + PARAPW_WORLD); + } +#endif + + psi::Psi> f_batch_vchi(1, bsize_psi * ndim, npwx, kv.ngk.data()); + psi::Psi> f_batch_vhchi(1, bsize_psi * ndim, npwx, kv.ngk.data()); + std::vector> tmpj(ndim * allbands_sto * perbands_sto); + + // 1. (<\psi|J|\chi>)^T + // (allbands_sto, perbands_ks) + if (perbands_ks > 0) + { + for (int id = 0; id < ndim; ++id) + { + const int idnb = id * perbands_ks; + const int jbais = 0; + std::complex* j1mat = &j1[id * dim_jmatrix]; + std::complex* j2mat = &j2[id * dim_jmatrix]; + //(<\psi|v|\chi>)^T + cgemm_(&transa, + &transb, + &allbands_sto, + &perbands_ks, + &npw, + &conjfactor, + rightchi_all->get_pointer(), + &npwx, + &vkspsi(idnb, 0), + &npwx, + &zero, + j1mat, + &allbands_sto); + + //(<\psi|Hv|\chi>)^T + // for(int i = 0 ; i < perbands_ks ; ++i) + // { + // double* evmat = &j2(id, 0 + i * allbands_sto); + // double* vmat = &j1(id, 0 + i * allbands_sto); + // double ei = en[i]; + // for(int j = 0 ; j < allbands_sto ; ++j) + // { + // evmat[j] = vmat[j] * ei; + // } + // } + + //(<\psi|vH|\chi>)^T + cgemm_(&transa, + &transb, + &allbands_sto, + &perbands_ks, + &npw, + &conjfactor, + righthchi_all->get_pointer(), + &npwx, + &vkspsi(idnb, 0), + &npwx, + &zero, + j2mat, + &allbands_sto); + } + } + + int remain = perbands_sto; + int startnb = 0; + while (remain > 0) + { + int tmpnb = std::min(remain, bsize_psi); + // v|\chi> + velop.act(&leftchi, tmpnb, &leftchi(0, startnb, 0), batch_vchi.get_pointer()); + convert_psi(batch_vchi, f_batch_vchi); + // v|H\chi> + velop.act(&leftchi, tmpnb, &left_hchi(0, startnb, 0), batch_vhchi.get_pointer()); + convert_psi(batch_vhchi, f_batch_vhchi); + // 2. <\chi|J|\psi> + // (perbands_sto, allbands_ks) + if (allbands_ks > 0) + { + for (int id = 0; id < ndim; ++id) + { + const int idnb = id * tmpnb; + const int jbais = perbands_ks * allbands_sto + startnb; + std::complex* j1mat = &j1[id * dim_jmatrix + jbais]; + std::complex* j2mat = &j2[id * dim_jmatrix + jbais]; + //<\chi|v|\psi> + cgemm_(&transa, + &transb, + &tmpnb, + &allbands_ks, + &npw, + &float_factor, + &f_batch_vchi(idnb, 0), + &npwx, + kspsi_all.get_pointer(), + &npwx, + &zero, + j1mat, + &perbands_sto); + + //<\chi|vH|\psi> = \epsilon * <\chi|v|\psi> + // for(int i = 0 ; i < allbands_ks ; ++i) + // { + // double* evmat = &j2(id, jbais + i * allbands_sto); + // double* vmat = &j1(id, jbais + i * allbands_sto); + // double ei = en_all[i]; + // for(int j = 0 ; j < tmpnb ; ++j) + // { + // evmat[j] = vmat[j] * en_all[i]; + // } + // } + + //<\chi|Hv|\psi> + cgemm_(&transa, + &transb, + &tmpnb, + &allbands_ks, + &npw, + &float_factor, + &f_batch_vhchi(idnb, 0), + &npwx, + kspsi_all.get_pointer(), + &npwx, + &zero, + j2mat, + &perbands_sto); + } + } + + // 3. <\chi|J|\chi> + // (perbands_sto, allbands_sto) + for (int id = 0; id < ndim; ++id) + { + const int idnb = id * tmpnb; + const int jbais = perbands_ks * allbands_sto + perbands_sto * allbands_ks + startnb; + std::complex* j1mat = &j1[id * dim_jmatrix + jbais]; + std::complex* j2mat = &j2[id * dim_jmatrix + jbais]; + std::complex* tmpjmat = &tmpj[id * allbands_sto * perbands_sto + startnb]; + //<\chi|v|\chi> + cgemm_(&transa, + &transb, + &tmpnb, + &allbands_sto, + &npw, + &float_factor, + &f_batch_vchi(idnb, 0), + &npwx, + rightchi_all->get_pointer(), + &npwx, + &zero, + j1mat, + &perbands_sto); + + //<\chi|Hv|\chi> + cgemm_(&transa, + &transb, + &tmpnb, + &allbands_sto, + &npw, + &float_factor, + &f_batch_vhchi(idnb, 0), + &npwx, + rightchi_all->get_pointer(), + &npwx, + &zero, + j2mat, + &perbands_sto); + + //<\chi|vH|\chi> + cgemm_(&transa, + &transb, + &tmpnb, + &allbands_sto, + &npw, + &float_factor, + &f_batch_vchi(idnb, 0), + &npwx, + righthchi_all->get_pointer(), + &npwx, + &zero, + tmpjmat, + &perbands_sto); + } + + remain -= tmpnb; + startnb += tmpnb; + if (remain == 0) + break; + } + + for (int id = 0; id < ndim; ++id) + { + for (int i = 0; i < perbands_ks; ++i) + { + const float ei = static_cast(en[i]); + const int jst = i * allbands_sto; + std::complex* j2mat = j2.data() + id * dim_jmatrix + jst; + std::complex* j1mat = j1.data() + id * dim_jmatrix + jst; + if (leftfact == nullptr) + { + for (int j = 0; j < allbands_sto; ++j) + { + j2mat[j] = 0.5f * j2mat[j] + (0.5f * ei - mu) * j1mat[j]; + } + } + else + { + const std::complex jfac = static_cast>(leftfact[i]); + for (int j = 0; j < allbands_sto; ++j) + { + j2mat[j] = jfac * (0.5f * j2mat[j] + (0.5f * ei - mu) * j1mat[j]); + j1mat[j] *= jfac; + } + } + } + + for (int i = 0; i < allbands_ks; ++i) + { + const float ei = static_cast(en_all[i]); + const int jst = perbands_ks * allbands_sto + i * perbands_sto; + std::complex* j2mat = j2.data() + id * dim_jmatrix + jst; + std::complex* j1mat = j1.data() + id * dim_jmatrix + jst; + if (rightfact == nullptr) + { + for (int j = 0; j < perbands_sto; ++j) + { + j2mat[j] = 0.5f * j2mat[j] + (0.5f * ei - mu) * j1mat[j]; + } + } + else + { + const std::complex jfac = static_cast>(rightf_all[i]); + for (int j = 0; j < perbands_sto; ++j) + { + j2mat[j] = jfac * (0.5f * j2mat[j] + (0.5f * ei - mu) * j1mat[j]); + j1mat[j] *= jfac; + } + } + } + + const int jst = perbands_ks * allbands_sto + perbands_sto * allbands_ks; + const int ed = dim_jmatrix - jst; + std::complex* j2mat = j2.data() + id * dim_jmatrix + jst; + std::complex* j1mat = j1.data() + id * dim_jmatrix + jst; + std::complex* tmpjmat = tmpj.data() + id * allbands_sto * perbands_sto; + + for (int j = 0; j < ed; ++j) + { + j2mat[j] = 0.5f * (j2mat[j] + tmpjmat[j]) - mu * j1mat[j]; } } + +#ifdef __MPI + MPI_Allreduce(MPI_IN_PLACE, j1.data(), ndim * dim_jmatrix, MPI_COMPLEX, MPI_SUM, POOL_WORLD); + MPI_Allreduce(MPI_IN_PLACE, j2.data(), ndim * dim_jmatrix, MPI_COMPLEX, MPI_SUM, POOL_WORLD); +#endif + delete[] tmprightf_all; + + ModuleBase::timer::tick(this->classname, "cal_jmatrix"); + + return; } -void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double wcut, - const double dw_in, const double dt_in, const int nbatch) +void ESolver_SDFT_PW::sKG(const int nche_KG, + const double fwhmin, + const double wcut, + const double dw_in, + const double dt_in, + const int nbatch, + const int npart_sto) { - ModuleBase::TITLE(this->classname,"sKG"); - ModuleBase::timer::tick(this->classname,"sKG"); - std::cout<<"Calculating conductivity...."<classname, "sKG"); + ModuleBase::timer::tick(this->classname, "sKG"); + std::cout << "Calculating conductivity...." << std::endl; + // if (GlobalV::NSTOGROUP > 1) + // { + // ModuleBase::WARNING_QUIT("ESolver_SDFT_PW", "sKG is not supported in parallel!"); + // } + + //------------------------------------------------------------------ + // Init + //------------------------------------------------------------------ + // Parameters + int nw = ceil(wcut / dw_in); + double dw = dw_in / ModuleBase::Ry_to_eV; // converge unit in eV to Ry double sigma = fwhmin / TWOSQRT2LN2 / ModuleBase::Ry_to_eV; - double dt = dt_in; //unit in a.u., 1 a.u. = 4.837771834548454e-17 s - const double expfactor = 18.42; //exp(-18.42) = 1e-8 - int nt = ceil(sqrt(2*expfactor)/sigma/dt); //set nt empirically - std::cout<<"nw: "<= 1); assert(nt >= 1); const int ndim = 3; + const int nk = kv.nks; + const int npwx = wf.npwx; + const double tpiba = GlobalC::ucell.tpiba; + psi::Psi>* stopsi; + if (GlobalV::NBANDS > 0) + { + stopsi = stowf.chiortho; + // clean memories //Note shchi is different from \sqrt(fH_here)|chi>, since veffs are different + stowf.shchi->resize(1, 1, 1); + stowf.chi0->resize(1, 1, 1); // clean memories + } + else + { + stopsi = stowf.chi0; + stowf.shchi->resize(1, 1, 1); // clean memories + } + const double dEcut = (wcut + fwhmin) / ModuleBase::Ry_to_eV; + // response funtion + double* ct11 = new double[nt]; + double* ct12 = new double[nt]; + double* ct22 = new double[nt]; + ModuleBase::GlobalFunc::ZEROS(ct11, nt); + ModuleBase::GlobalFunc::ZEROS(ct12, nt); + ModuleBase::GlobalFunc::ZEROS(ct22, nt); + + // Init Chebyshev ModuleBase::Chebyshev che(this->nche_sto); ModuleBase::Chebyshev chet(nche_KG); - ModuleBase::Chebyshev chet2(nche_KG); - const int npwx = wf.npwx; - const double tpiba = GlobalC::ucell.tpiba; + ModuleBase::Chebyshev chemt(nche_KG); Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter; Stochastic_hchi& stohchi = stoiter.stohchi; - const int nk = kv.nks; //------------------------------------------------------------------ // Calculate //------------------------------------------------------------------ + + // Prepare Chebyshev coefficients for exp(-i H/\hbar t) const double mu = this->pelec->eferm.ef; stoiter.stofunc.mu = mu; - double * ct11 = new double[nt]; - double * ct12 = new double[nt]; - double * ct22 = new double[nt]; - ModuleBase::GlobalFunc::ZEROS(ct11,nt); - ModuleBase::GlobalFunc::ZEROS(ct12,nt); - ModuleBase::GlobalFunc::ZEROS(ct22,nt); - stoiter.stofunc.t = dt * nbatch; + stoiter.stofunc.t = 0.5 * dt * nbatch; chet.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::nsin); - chet2.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::n_sin); - std::cout<<"Relative Chebyshev precision: "<::ncos, &Sto_Func::n_sin); + std::complex*batchcoef = nullptr, *batchmcoef = nullptr; + if (nbatch > 1) { - cheofs<* batchcoef = nullptr; - if(nbatch > 1) - { - batchcoef = new std::complex [nche_KG * nbatch]; + batchcoef = new std::complex[nche_KG * nbatch]; std::complex* tmpcoef = batchcoef + (nbatch - 1) * nche_KG; - for(int i = 0 ; i < nche_KG ; ++i) + batchmcoef = new std::complex[nche_KG * nbatch]; + std::complex* tmpmcoef = batchmcoef + (nbatch - 1) * nche_KG; + for (int i = 0; i < nche_KG; ++i) { tmpcoef[i] = chet.coef_complex[i]; + tmpmcoef[i] = chemt.coef_complex[i]; } - for(int ib = 0 ; ib < nbatch - 1; ++ib) + for (int ib = 0; ib < nbatch - 1; ++ib) { tmpcoef = batchcoef + ib * nche_KG; - stoiter.stofunc.t = dt * (ib + 1); + tmpmcoef = batchmcoef + ib * nche_KG; + stoiter.stofunc.t = 0.5 * dt * (ib + 1); chet.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::nsin); - for(int i = 0 ; i < nche_KG ; ++i) + chemt.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::n_sin); + for (int i = 0; i < nche_KG; ++i) { tmpcoef[i] = chet.coef_complex[i]; + tmpmcoef[i] = chemt.coef_complex[i]; } } - stoiter.stofunc.t = dt * nbatch; + stoiter.stofunc.t = 0.5 * dt * nbatch; } - - //parallel KS orbitals - int ksbandper,startband; - parallelks(ksbandper,startband); - ModuleBase::timer::tick(this->classname,"kloop"); + // ik loop + ModuleBase::timer::tick(this->classname, "kloop"); hamilt::Velocity velop(pw_wfc, kv.isk.data(), &GlobalC::ppcell, &GlobalC::ucell, INPUT.cond_nonlocal); - for (int ik = 0;ik < nk;++ik) - { + for (int ik = 0; ik < nk; ++ik) + { velop.init(ik); - if(nk > 1) + stopsi->fix_k(ik); + psi->fix_k(ik); + if (nk > 1) { this->p_hamilt->updateHk(ik); } stoiter.stohchi.current_ik = ik; const int npw = kv.ngk[ik]; - int nchip = this->stowf.nchip[ik]; - int totbands_per = nchip + ksbandper; - int totbands_ks = GlobalV::NBANDS; - int totbands_sto = nchip; - int totbands = totbands_per; -#ifdef __MPI - MPI_Allreduce(&totbands_per,&totbands,1,MPI_INT,MPI_SUM,PARAPW_WORLD); - totbands_sto = totbands - totbands_ks; - const int nstogroup = GlobalV::NSTOGROUP; - int nrecv_ks[nstogroup]; - int nrecv_sto[nstogroup]; - int displs_ks[nstogroup]; - int displs_sto[nstogroup]; - MPI_Allgather(&ksbandper,1,MPI_INT,nrecv_ks,1,MPI_INT,PARAPW_WORLD); - MPI_Allgather(&nchip,1,MPI_INT,nrecv_sto,1,MPI_INT,PARAPW_WORLD); - displs_ks[0] = 0; - displs_sto[0] = 0; - for(int i = 1; i < nstogroup ; ++i) - { - displs_ks[i] = displs_ks[i-1] + nrecv_ks[i-1]; - displs_sto[i] = displs_sto[i-1] + nrecv_sto[i-1]; - } - for(int i = 0 ; i < nstogroup ; ++i) - { - nrecv_ks[i] *= npwx; - nrecv_sto[i] *= npwx; - displs_ks[i] *= npwx; - displs_sto[i] *= npwx; + // get allbands_ks + int cutib0 = 0; + if (GlobalV::NBANDS > 1) + { + double Emax_KS = this->pelec->ekb(ik, GlobalV::NBANDS - 1); + for (cutib0 = GlobalV::NBANDS - 2; cutib0 >= 0; --cutib0) + { + if (Emax_KS - this->pelec->ekb(ik, cutib0) > dEcut) + { + break; + } + } + cutib0++; + double Emin_KS = this->pelec->ekb(ik, cutib0); + double dE = stoiter.stofunc.Emax - Emin_KS + wcut / ModuleBase::Ry_to_eV; + std::cout << "Emin_KS(" << cutib0 << "): " << Emin_KS * ModuleBase::Ry_to_eV + << " eV; Emax: " << stoiter.stofunc.Emax * ModuleBase::Ry_to_eV + << " eV; Recommended dt: " << 0.25 * M_PI / dE << " a.u." << std::endl; } + // Parallel for bands + int allbands_ks = GlobalV::NBANDS - cutib0; + parallel_distribution paraks(allbands_ks, GlobalV::NSTOGROUP, GlobalV::MY_STOGROUP); + int perbands_ks = paraks.num_per; + int ib0_ks = paraks.start; + ib0_ks += GlobalV::NBANDS - allbands_ks; + int perbands_sto = this->stowf.nchip[ik]; + int perbands = perbands_sto + perbands_ks; + int allbands_sto = perbands_sto; + int allbands = perbands; +#ifdef __MPI + MPI_Allreduce(&perbands, &allbands, 1, MPI_INT, MPI_SUM, PARAPW_WORLD); + allbands_sto = allbands - allbands_ks; + info_gatherv ks_fact(perbands_ks, GlobalV::NSTOGROUP, 1, PARAPW_WORLD); + info_gatherv sto_npwx(perbands_sto, GlobalV::NSTOGROUP, npwx, PARAPW_WORLD); #endif - + const int bandsinfo[6]{perbands_ks, perbands_sto, perbands, allbands_ks, allbands_sto, allbands}; + double *en = nullptr, *en_all = nullptr; + if (allbands_ks > 0) + { + en_all = &(this->pelec->ekb(ik, GlobalV::NBANDS - allbands_ks)); + } + if (perbands_ks > 0) + { + en = new double[perbands_ks]; + for (int ib = 0; ib < perbands_ks; ++ib) + { + en[ib] = this->pelec->ekb(ik, ib0_ks + ib); + } + } + //----------------------------------------------------------- // ks conductivity //----------------------------------------------------------- - if(GlobalV::MY_STOGROUP == 0 && totbands_ks > 0) - jjcorr_ks(ik, nt, dt, (wcut + 5*fwhmin) / ModuleBase::Ry_to_eV, this->pelec->wg, velop, ct11,ct12,ct22); - + if (GlobalV::MY_STOGROUP == 0 && allbands_ks > 0) + jjcorr_ks(ik, nt, dt, dEcut, this->pelec->wg, velop, ct11, ct12, ct22); + //----------------------------------------------------------- // sto conductivity //----------------------------------------------------------- - //before loop - - //|psi> - size_t memory_cost = totbands_per * npwx * sizeof(std::complex); - psi::Psi> psi0(1, totbands_per, npwx, kv.ngk.data()); //|psi> - ModuleBase::Memory::record("SDFT::psi0", memory_cost); - psi::Psi> sfpsi0(1, totbands_per, npwx, kv.ngk.data()); // sqrt(f)|psi> - ModuleBase::Memory::record("SDFT::sfpsi0", memory_cost); - psi::Psi> hpsi0(1, totbands_per, npwx, kv.ngk.data()); // h|psi> - ModuleBase::Memory::record("SDFT::hpsi0", memory_cost); - psi::Psi> hsfpsi0(1, totbands_per, npwx, kv.ngk.data()); // h*sqrt(f)|psi> - ModuleBase::Memory::record("SDFT::hsfpsi0", memory_cost); - //j|psi> j1=p j2=(Hp+pH)/2 - mu*p - memory_cost = ndim * totbands_per * npwx * sizeof(std::complex); - psi::Psi> j1psi(1, ndim * totbands_per, npwx, kv.ngk.data()); - ModuleBase::Memory::record("SDFT::j1psi", memory_cost); - psi::Psi> j2psi(1, ndim * totbands_per, npwx, kv.ngk.data()); - ModuleBase::Memory::record("SDFT::j2psi", memory_cost); - //(1-f)*j*sqrt(f)|psi> - psi::Psi> j1sfpsi(1, ndim * totbands_per, npwx, kv.ngk.data()); - ModuleBase::Memory::record("SDFT::j1sfpsi", memory_cost); - psi::Psi> j2sfpsi(1, ndim * totbands_per, npwx, kv.ngk.data()); - ModuleBase::Memory::record("SDFT::j2sfpsi", memory_cost); - double* en; - if(ksbandper > 0) en = new double [ksbandper]; - for(int ib = 0 ; ib < ksbandper ; ++ib) - { - en[ib] = this->pelec->ekb(ik, ib+startband); - } - for(int ib = 0 ; ib < totbands_per ; ++ib ) - { - std::complex *tmp, *tmp2; - double fac = 1; - - if(ib < ksbandper) - { - tmp = &(this->psi[0](ik,ib+startband,0)); - tmp2 = &(this->psi[0](ik,ib+startband,0)); - fac = sqrt(stoiter.stofunc.fd(en[ib])); - } - else - { - if(totbands_ks > 0) - tmp = &stowf.chiortho[ik](ib-ksbandper,0); - else - tmp = &stowf.chi0[ik](ib-ksbandper,0); - tmp2 = &stowf.shchi[ik](ib-ksbandper,0); - } - - for(int ig = 0; ig < npw ; ++ig) - { - psi0(ib,ig) = tmp[ig]; - sfpsi0(ib,ig) = fac * tmp2[ig]; - } - } - - - //init j1psi,j2psi,j1sfpsi,j2sfpsi - velop.act(this->psi, totbands_per, psi0.get_pointer(), j1psi.get_pointer()); - velop.act(this->psi, totbands_per, sfpsi0.get_pointer(), j1sfpsi.get_pointer()); - - // this->p_hamilt->hPsi(psi0.get_pointer(), hpsi0.get_pointer(), totbands_per*npwx); - // this->p_hamilt->hPsi(sfpsi0.get_pointer(), hsfpsi0.get_pointer(), totbands_per*npwx); - // this->p_hamilt->hPsi(j1psi.get_pointer(), j2psi.get_pointer(), ndim*totbands_per*npwx); - // this->p_hamilt->hPsi(j1sfpsi.get_pointer(), j2sfpsi.get_pointer(), ndim*totbands_per*npwx); - psi::Range allbands(1,0,0,totbands_per-1); - hamilt::Operator>::hpsi_info info_psi0(&psi0, allbands, hpsi0.get_pointer()); - this->p_hamilt->ops->hPsi(info_psi0); - - hamilt::Operator>::hpsi_info info_sfpsi0(&sfpsi0, allbands, hsfpsi0.get_pointer()); - this->p_hamilt->ops->hPsi(info_sfpsi0); - - psi::Range allndimbands(1,0,0,ndim*totbands_per-1); - hamilt::Operator>::hpsi_info info_j1psi(&j1psi, allndimbands, j2psi.get_pointer()); - this->p_hamilt->ops->hPsi(info_j1psi); - - hamilt::Operator>::hpsi_info info_j1sfpsi(&j1sfpsi, allndimbands, j2sfpsi.get_pointer()); - this->p_hamilt->ops->hPsi(info_j1sfpsi); - - /* - // stohchi.hchi_norm(psi0.get_pointer(), hpsi0.get_pointer(), totbands_per); - // stohchi.hchi_norm(sfpsi0.get_pointer(), hsfpsi0.get_pointer(), totbands_per); - // stohchi.hchi_norm(j1psi.get_pointer(), j2psi.get_pointer(), ndim*totbands_per); - // stohchi.hchi_norm(j1sfpsi.get_pointer(), j2sfpsi.get_pointer(), ndim*totbands_per); - // double Ebar = (stohchi.Emin + stohchi.Emax)/2; - // double DeltaE = (stohchi.Emax - stohchi.Emin)/2; - // for(int ib = 0 ; ib < totbands_per ; ++ib) - // { - // for(int ig = 0; ig < npw; ++ig) - // { - // hpsi0(ib,ig) = hpsi0(ib,ig) * DeltaE + Ebar * psi0(ib,ig); - // hsfpsi0(ib,ig) = hsfpsi0(ib,ig) * DeltaE + Ebar * sfpsi0(ib,ig); - // } - // } - // for(int id = 0 ; id < ndim ; ++id) - // { - // for(int ib = 0 ; ib < totbands_per ; ++ib) - // { - // for(int ig = 0; ig < npw; ++ig) - // { - // const int idib = id * totbands_per + ib; - // j2psi(0,idib,ig) = j2psi(0,idib,ig) * DeltaE + Ebar * j1psi(0,idib,ig); - // j2sfpsi(0,idib,ig) = j2sfpsi(0,idib,ig) * DeltaE + Ebar * j1sfpsi(0,idib,ig); - // } - // } - // }*/ - - velop.act(this->psi, totbands_per, hpsi0.get_pointer(), j2psi.get_pointer(), true); - velop.act(this->psi, totbands_per, hsfpsi0.get_pointer(), j2sfpsi.get_pointer(), true); - - for(int idib = 0 ; idib < ndim * totbands_per; ++idib) - { - for(int ig = 0; ig < npw ; ++ig) - { - j2psi(0,idib,ig) = j2psi(0,idib,ig)/2.0 - mu * j1psi(0,idib,ig); - j2sfpsi(0,idib,ig) = j2sfpsi(0,idib,ig)/2.0 - mu * j1sfpsi(0,idib,ig); - } - } + //------------------- allocate ------------------------- + size_t ks_memory_cost = perbands_ks * npwx * sizeof(std::complex); + psi::Psi> kspsi(1, perbands_ks, npwx, kv.ngk.data()); + psi::Psi> vkspsi(1, perbands_ks * ndim, npwx, kv.ngk.data()); + std::vector> expmtmf_fact(perbands_ks), expmtf_fact(perbands_ks); + psi::Psi> f_kspsi(1, perbands_ks, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::kspsi", ks_memory_cost); + psi::Psi> f_vkspsi(1, perbands_ks * ndim, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::vkspsi", ks_memory_cost); + psi::Psi>* kspsi_all = &f_kspsi; - //(1-f) - che.calcoef_real(&stoiter.stofunc,&Sto_Func::n_fd); - che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_norm, j1sfpsi.get_pointer(), j1sfpsi.get_pointer(), npw, npwx, totbands_per*ndim); - che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_norm, j2sfpsi.get_pointer(), j2sfpsi.get_pointer(), npw, npwx, totbands_per*ndim); - - psi::Psi> *p_j1psi = &j1psi; - psi::Psi> *p_j2psi = &j2psi; + size_t sto_memory_cost = perbands_sto * npwx * sizeof(std::complex); + psi::Psi> sfchi(1, perbands_sto, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::sfchi", sto_memory_cost); + psi::Psi> smfchi(1, perbands_sto, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::smfchi", sto_memory_cost); #ifdef __MPI - psi::Psi> j1psi_tot,j2psi_tot; + psi::Psi> chi_all, hchi_all, psi_all; if (GlobalV::NSTOGROUP > 1) { - j1psi_tot.resize(1,ndim*totbands,npwx); - ModuleBase::Memory::record("SDFT::j1psi_tot", ndim*totbands*npwx); - j2psi_tot.resize(1,ndim*totbands,npwx); - ModuleBase::Memory::record("SDFT::j2psi_tot", ndim*totbands*npwx); - for(int id = 0 ; id < ndim ; ++id) + chi_all.resize(1, allbands_sto, npwx); + hchi_all.resize(1, allbands_sto, npwx); + ModuleBase::Memory::record("SDFT::chi_all", allbands_sto * npwx * sizeof(std::complex)); + ModuleBase::Memory::record("SDFT::hchi_all", allbands_sto * npwx * sizeof(std::complex)); + psi_all.resize(1, allbands_ks, npwx); + ModuleBase::Memory::record("SDFT::kspsi_all", allbands_ks * npwx * sizeof(std::complex)); + for (int ib = 0; ib < allbands_ks; ++ib) { - const int idnb_per = id * totbands_per; - const int idnb = id * totbands; - MPI_Allgatherv(&j1psi(idnb_per,0), ksbandper * npwx, MPI_DOUBLE_COMPLEX, - &j1psi_tot(idnb,0), nrecv_ks, displs_ks, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); - MPI_Allgatherv(&j2psi(idnb_per,0), ksbandper * npwx, MPI_DOUBLE_COMPLEX, - &j2psi_tot(idnb,0), nrecv_ks, displs_ks, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); - MPI_Allgatherv(&j1psi(idnb_per + ksbandper,0), nchip * npwx, MPI_DOUBLE_COMPLEX, - &j1psi_tot(idnb + totbands_ks, 0), nrecv_sto, displs_sto, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); - MPI_Allgatherv(&j2psi(idnb_per + ksbandper,0), nchip * npwx, MPI_DOUBLE_COMPLEX, - &j2psi_tot(idnb + totbands_ks,0), nrecv_sto, displs_sto, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); + for (int ig = 0; ig < npw; ++ig) + { + psi_all(0, ib, ig) + = static_cast>(psi[0](GlobalV::NBANDS - allbands_ks + ib, ig)); + } } - p_j1psi = &j1psi_tot; - p_j2psi = &j2psi_tot; + kspsi_all = &psi_all; + f_kspsi.resize(1, 1, 1); } #endif - //loop of t - psi::Psi> exppsi(1,totbands_per,npwx); - ModuleBase::Memory::record("SDFT::exppsi", sizeof(std::complex) * totbands_per * npwx); - psi::Psi> expsfpsi(1,totbands_per,npwx); - ModuleBase::Memory::record("SDFT::expsfpsi", sizeof(std::complex) * totbands_per * npwx); - psi::Psi> *poly_psi = nullptr, *poly_sfpsi = nullptr; - if(nbatch > 1) - { - poly_psi = new psi::Psi>(nche_KG, nchip, npwx); - ModuleBase::Memory::record("SDFT::poly_psi", sizeof(std::complex) * nche_KG * nchip * npwx); - poly_sfpsi = new psi::Psi>(nche_KG, nchip, npwx); - ModuleBase::Memory::record("SDFT::poly_sfpsi", sizeof(std::complex) * nche_KG * nchip * npwx); - } - for(int ib = 0; ib < totbands_per; ++ib) + const int nbatch_psi = npart_sto; + const int bsize_psi = ceil(double(perbands_sto) / nbatch_psi); + psi::Psi> batch_vchi(1, bsize_psi * ndim, npwx, kv.ngk.data()); + psi::Psi> batch_vhchi(1, bsize_psi * ndim, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::batchjpsi", 3 * bsize_psi * ndim * npwx * sizeof(std::complex)); + + //------------------- sqrt(f)|psi> sqrt(1-f)|psi> --------------- + for (int ib = 0; ib < perbands_ks; ++ib) { - for(int ig = 0 ; ig < npw ; ++ig) + for (int ig = 0; ig < npw; ++ig) { - exppsi(ib,ig) = psi0(ib,ig); - expsfpsi(ib,ig) = sfpsi0(ib,ig); + kspsi(0, ib, ig) = psi[0](ib0_ks + ib, ig); } + double fi = stoiter.stofunc.fd(en[ib]); + expmtmf_fact[ib] = 1 - fi; + expmtf_fact[ib] = fi; } - std::cout<<"ik="< + velop.act(&kspsi, perbands_ks, kspsi.get_pointer(), vkspsi.get_pointer()); + // convert to complex + if (GlobalV::NSTOGROUP == 1) { - if(it%20==0) std::cout<classname,"evolution_ks"); - for(int ib = 0; ib < ksbandper; ++ib) + convert_psi(kspsi, f_kspsi); + } + convert_psi(vkspsi, f_vkspsi); + kspsi.resize(1, 1, 1); + vkspsi.resize(1, 1, 1); + + che.calcoef_real(&stoiter.stofunc, &Sto_Func::nroot_fd); + che.calfinalvec_real(&stohchi, + &Stochastic_hchi::hchi_norm, + stopsi->get_pointer(), + sfchi.get_pointer(), + npw, + npwx, + perbands_sto); + che.calcoef_real(&stoiter.stofunc, &Sto_Func::nroot_mfd); + che.calfinalvec_real(&stohchi, + &Stochastic_hchi::hchi_norm, + stopsi->get_pointer(), + smfchi.get_pointer(), + npw, + npwx, + perbands_sto); + + //------------------------ allocate ------------------------ + psi::Psi>& expmtsfchi = sfchi; + psi::Psi>& expmtsmfchi = smfchi; + psi::Psi> exptsfchi = expmtsfchi; + ModuleBase::Memory::record("SDFT::exptsfchi", sto_memory_cost); + psi::Psi> exptsmfchi = expmtsmfchi; + ModuleBase::Memory::record("SDFT::exptsmfchi", sto_memory_cost); + psi::Psi> poly_expmtsfchi, poly_expmtsmfchi; + psi::Psi> poly_exptsfchi, poly_exptsmfchi; + if (nbatch > 1) + { + poly_exptsfchi.resize(nche_KG, perbands_sto, npwx); + ModuleBase::Memory::record("SDFT::poly_exptsfchi", + sizeof(std::complex) * nche_KG * perbands_sto * npwx); + + poly_exptsmfchi.resize(nche_KG, perbands_sto, npwx); + ModuleBase::Memory::record("SDFT::poly_exptsmfchi", + sizeof(std::complex) * nche_KG * perbands_sto * npwx); + + poly_expmtsfchi.resize(nche_KG, perbands_sto, npwx); + ModuleBase::Memory::record("SDFT::poly_expmtsfchi", + sizeof(std::complex) * nche_KG * perbands_sto * npwx); + + poly_expmtsmfchi.resize(nche_KG, perbands_sto, npwx); + ModuleBase::Memory::record("SDFT::poly_expmtsmfchi", + sizeof(std::complex) * nche_KG * perbands_sto * npwx); + } + + const int dim_jmatrix = perbands_ks * allbands_sto + perbands_sto * allbands; + parallel_distribution parajmat(ndim * dim_jmatrix, GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL); + std::vector> j1l(ndim * dim_jmatrix), j2l(ndim * dim_jmatrix); + ModuleBase::Memory::record("SDFT::j1l", sizeof(std::complex) * ndim * dim_jmatrix); + ModuleBase::Memory::record("SDFT::j2l", sizeof(std::complex) * ndim * dim_jmatrix); + std::vector> j1r(ndim * dim_jmatrix), j2r(ndim * dim_jmatrix); + ModuleBase::Memory::record("SDFT::j1r", sizeof(std::complex) * ndim * dim_jmatrix); + ModuleBase::Memory::record("SDFT::j2r", sizeof(std::complex) * ndim * dim_jmatrix); + psi::Psi> tmphchil(1, perbands_sto, npwx, kv.ngk.data()); + ModuleBase::Memory::record("SDFT::tmphchil/r", sto_memory_cost * 2); + + //------------------------ t loop -------------------------- + std::cout << "ik=" << ik << ": "; + auto start = std::chrono::high_resolution_clock::now(); + const int print_step = ceil(20.0 / nbatch) * nbatch; + for (int it = 1; it < nt; ++it) + { + // evaluate time cost + if (it - 1 == print_step) { - for(int ig = 0 ; ig < npw ; ++ig) - { - double eigen = en[ib]; - //exp(iHdt)|kschi> - exppsi(ib,ig) *= exp(ModuleBase::IMAG_UNIT*eigen*dt); - //exp(-iHdt)|shkschi> - expsfpsi(ib,ig) *= exp(ModuleBase::NEG_IMAG_UNIT*eigen*dt); - } + auto end = std::chrono::high_resolution_clock::now(); + std::chrono::duration duration = end - start; + double timeTaken = duration.count(); + std::cout << "(Time left " << timeTaken * (double(nt - 1) / print_step * (nk - ik) - 1) << " s) " + << std::endl; + std::cout << "nt: "; } - ModuleBase::timer::tick(this->classname,"evolution_ks"); - - ModuleBase::timer::tick(this->classname,"evolution_sto"); - if(nbatch == 1) + if ((it - 1) % print_step == 0 && it > 1) + std::cout << it - 1 << " "; + + // time evolution exp(-iHt)|\psi_ks> + // KS + ModuleBase::timer::tick(this->classname, "evolution"); + for (int ib = 0; ib < perbands_ks; ++ib) { - //exp(iHdt)|chi> - chet.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, &exppsi(ksbandper,0), &exppsi(ksbandper,0), npw, npwx, nchip); - //exp(-iHdt)|shchi> - chet2.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, &expsfpsi(ksbandper,0), &expsfpsi(ksbandper,0), npw, npwx, nchip); + double eigen = en[ib]; + const std::complex expmfactor = exp(ModuleBase::NEG_IMAG_UNIT * eigen * dt); + expmtf_fact[ib] *= expmfactor; + expmtmf_fact[ib] *= expmfactor; + } + // Sto + if (nbatch == 1) + { + chemt.calfinalvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + expmtsfchi.get_pointer(), + expmtsfchi.get_pointer(), + npw, + npwx, + perbands_sto); + chemt.calfinalvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + expmtsmfchi.get_pointer(), + expmtsmfchi.get_pointer(), + npw, + npwx, + perbands_sto); + chet.calfinalvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + exptsfchi.get_pointer(), + exptsfchi.get_pointer(), + npw, + npwx, + perbands_sto); + chet.calfinalvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + exptsmfchi.get_pointer(), + exptsmfchi.get_pointer(), + npw, + npwx, + perbands_sto); } else { - std::complex* tmppolypsi = poly_psi->get_pointer(); - std::complex* tmppolysfpsi = poly_sfpsi->get_pointer(); - std::complex* psisto_c = &exppsi(ksbandper,0); - std::complex* sfpsisto_c = &expsfpsi(ksbandper,0); - if((it - 1) % nbatch == 0) + std::complex* tmppolyexpmtsfchi = poly_expmtsfchi.get_pointer(); + std::complex* tmppolyexpmtsmfchi = poly_expmtsmfchi.get_pointer(); + std::complex* tmppolyexptsfchi = poly_exptsfchi.get_pointer(); + std::complex* tmppolyexptsmfchi = poly_exptsmfchi.get_pointer(); + std::complex* stoexpmtsfchi = expmtsfchi.get_pointer(); + std::complex* stoexpmtsmfchi = expmtsmfchi.get_pointer(); + std::complex* stoexptsfchi = exptsfchi.get_pointer(); + std::complex* stoexptsmfchi = exptsmfchi.get_pointer(); + if ((it - 1) % nbatch == 0) { - //exp(iHdt)|chi> - chet.calpolyvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, psisto_c, tmppolypsi, npw, npwx, nchip); - //exp(-iHdt)|shchi> - chet2.calpolyvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, sfpsisto_c, tmppolysfpsi, npw, npwx, nchip); + chet.calpolyvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + stoexptsfchi, + tmppolyexptsfchi, + npw, + npwx, + perbands_sto); + chet.calpolyvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + stoexptsmfchi, + tmppolyexptsmfchi, + npw, + npwx, + perbands_sto); + chemt.calpolyvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + stoexpmtsfchi, + tmppolyexpmtsfchi, + npw, + npwx, + perbands_sto); + chemt.calpolyvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + stoexpmtsmfchi, + tmppolyexpmtsmfchi, + npw, + npwx, + perbands_sto); } - + std::complex* tmpcoef = batchcoef + (it - 1) % nbatch * nche_KG; - ModuleBase::GlobalFunc::ZEROS( psisto_c, npwx*nchip); - ModuleBase::GlobalFunc::ZEROS(sfpsisto_c, npwx*nchip); - for(int iche = 0 ; iche < nche_KG ; ++iche) - { - std::complex *tmp1 = psisto_c; - std::complex *tmp2 = sfpsisto_c; - std::complex coef = tmpcoef[iche]; - for(int ib = 0 ; ib < nchip; ++ib) - { - for(int ig = 0 ; ig < npw ; ++ig) - { - tmp1[ig] += coef * tmppolypsi[ig]; - tmp2[ig] += conj(coef) * tmppolysfpsi[ig]; - } - tmppolypsi += npwx; - tmppolysfpsi += npwx; - tmp1 += npwx; - tmp2 += npwx; - } - } + std::complex* tmpmcoef = batchmcoef + (it - 1) % nbatch * nche_KG; + const char transa = 'N'; + const int LDA = perbands_sto * npwx; + const int M = perbands_sto * npwx; + const int N = nche_KG; + const int inc = 1; + zgemv_(&transa, + &M, + &N, + &ModuleBase::ONE, + tmppolyexptsfchi, + &LDA, + tmpcoef, + &inc, + &ModuleBase::ZERO, + stoexptsfchi, + &inc); + zgemv_(&transa, + &M, + &N, + &ModuleBase::ONE, + tmppolyexptsmfchi, + &LDA, + tmpcoef, + &inc, + &ModuleBase::ZERO, + stoexptsmfchi, + &inc); + zgemv_(&transa, + &M, + &N, + &ModuleBase::ONE, + tmppolyexpmtsfchi, + &LDA, + tmpmcoef, + &inc, + &ModuleBase::ZERO, + stoexpmtsfchi, + &inc); + zgemv_(&transa, + &M, + &N, + &ModuleBase::ONE, + tmppolyexpmtsmfchi, + &LDA, + tmpmcoef, + &inc, + &ModuleBase::ZERO, + stoexpmtsmfchi, + &inc); } - ModuleBase::timer::tick(this->classname,"evolution_sto"); - psi::Psi> *p_exppsi = &exppsi; + ModuleBase::timer::tick(this->classname, "evolution"); + + // calculate i<\psi|sqrt(f) exp(-iHt/2)*J*exp(iHt/2) sqrt(1-f)|\psi>^+ + // = i<\psi|sqrt(1-f) exp(-iHt/2)*J*exp(iHt/2) sqrt(f)|\psi> + cal_jmatrix(*kspsi_all, + f_vkspsi, + en, + en_all, + nullptr, + nullptr, + exptsmfchi, + exptsfchi, + tmphchil, + batch_vchi, + batch_vhchi, #ifdef __MPI - psi::Psi> exppsi_tot; - if (GlobalV::NSTOGROUP > 1) - { - ModuleBase::timer::tick(this->classname,"bands_gather"); - exppsi_tot.resize(1,totbands,npwx); - MPI_Allgatherv(&exppsi(0,0), ksbandper* npwx, MPI_DOUBLE_COMPLEX, - &exppsi_tot(0,0), nrecv_ks, displs_ks, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); - MPI_Allgatherv(&exppsi(ksbandper,0), nchip * npwx, MPI_DOUBLE_COMPLEX, - &exppsi_tot(totbands_ks,0), nrecv_sto, displs_sto, MPI_DOUBLE_COMPLEX, PARAPW_WORLD); - p_exppsi = &exppsi_tot; - ModuleBase::timer::tick(this->classname,"bands_gather"); - } + chi_all, + hchi_all, + (void*)&ks_fact, + (void*)&sto_npwx, #endif - const int dim_jmatrix = totbands_per*totbands_sto + nchip*totbands_ks; - // const int dim_jmatrix = totbands_per*totbands; - ModuleBase::ComplexMatrix j1l(ndim,dim_jmatrix), j2l(ndim,dim_jmatrix); - ModuleBase::ComplexMatrix j1r(ndim,dim_jmatrix), j2r(ndim,dim_jmatrix); - ModuleBase::Memory::record("SDFT::j1l", sizeof(std::complex) * ndim * dim_jmatrix); - ModuleBase::Memory::record("SDFT::j2l", sizeof(std::complex) * ndim * dim_jmatrix); - ModuleBase::Memory::record("SDFT::j1r", sizeof(std::complex) * ndim * dim_jmatrix); - ModuleBase::Memory::record("SDFT::j2r", sizeof(std::complex) * ndim * dim_jmatrix); - char transa = 'C'; - char transb = 'N'; - int totbands_per3 = ndim*totbands_per; - int totbands3 = ndim*totbands; - ModuleBase::timer::tick(this->classname,"matrix_multip"); - for(int id = 0 ; id < ndim ; ++id) - { - const int idnb = id * totbands_per; - // - zgemm_(&transa, &transb, &totbands_per, &totbands_sto, &npw, &ModuleBase::ONE, &j1sfpsi(idnb,0), &npwx, - &(p_exppsi->operator()(totbands_ks,0)), &npwx, &ModuleBase::ZERO, &j1l(id,0), &totbands_per); - if(totbands_ks > 0) - zgemm_(&transa, &transb, &nchip, &totbands_ks, &npw, &ModuleBase::ONE, &j1sfpsi(idnb+ksbandper, 0), &npwx, - p_exppsi->get_pointer(), &npwx, &ModuleBase::ZERO, &j1l(id,totbands_per*totbands_sto), &nchip); - // if(totbands_ks*ksbandper > 0) - // zgemm_(&transa, &transb, &ksbandper, &totbands_ks, &npw, &ModuleBase::ONE, &j1sfpsi(idnb,0), &npwx, - // p_exppsi->get_pointer(), &npwx, &ModuleBase::ZERO, &j1l(id,totbands_per*totbands_sto + nchip*totbands_ks), &ksbandper); - // - zgemm_(&transa, &transb, &totbands_per, &totbands_sto, &npw, &ModuleBase::ONE, &j2sfpsi(idnb,0), &npwx, - &(p_exppsi->operator()(totbands_ks,0)), &npwx, &ModuleBase::ZERO, &j2l(id,0), &totbands_per); - if(totbands_ks > 0) - zgemm_(&transa, &transb, &nchip, &totbands_ks, &npw, &ModuleBase::ONE, &j2sfpsi(idnb+ksbandper,0), &npwx, - p_exppsi->get_pointer(), &npwx, &ModuleBase::ZERO, &j2l(id,totbands_per*totbands_sto), &nchip); - // if(totbands_ks*ksbandper > 0) - // zgemm_(&transa, &transb, &ksbandper, &totbands_ks, &npw, &ModuleBase::ONE, &j2sfpsi(idnb,0), &npwx, - // p_exppsi->get_pointer(), &npwx, &ModuleBase::ZERO, &j2l(id,totbands_per*totbands_sto + nchip*totbands_ks), &ksbandper); - } - for(int id = 0; id < ndim ; ++id) // it can also use zgemm once - { - const int idnb = id * totbands; - //i = i = i()^+ - zgemm_(&transa, &transb, &totbands_per, &totbands_sto, &npw, &ModuleBase::IMAG_UNIT, expsfpsi.get_pointer(), &npwx, - &(p_j1psi->operator()(idnb+totbands_ks,0)), &npwx, &ModuleBase::ZERO, &j1r(id,0), &totbands_per); - if(totbands_ks > 0) - zgemm_(&transa, &transb, &nchip, &totbands_ks, &npw, &ModuleBase::IMAG_UNIT, &expsfpsi(ksbandper,0), &npwx, - &(p_j1psi->operator()(idnb,0)), &npwx, &ModuleBase::ZERO, &j1r(id,totbands_per*totbands_sto), &nchip); - // if(totbands_ks*ksbandper > 0) - // zgemm_(&transa, &transb, &ksbandper, &totbands_ks, &npw, &ModuleBase::IMAG_UNIT, expsfpsi.get_pointer(), &npwx, - // &(p_j1psi->operator()(idnb,0)), &npwx, &ModuleBase::ZERO, &j1r(id,totbands_per*totbands_sto + nchip*totbands_ks), &ksbandper); - //i - zgemm_(&transa, &transb,&totbands_per, &totbands_sto, &npw, &ModuleBase::IMAG_UNIT, expsfpsi.get_pointer(), &npwx, - &(p_j2psi->operator()(idnb+totbands_ks,0)), &npwx, &ModuleBase::ZERO, &j2r(id,0), &totbands_per); - if(totbands_ks > 0) - zgemm_(&transa, &transb,&nchip, &totbands_ks, &npw, &ModuleBase::IMAG_UNIT, &expsfpsi(ksbandper,0), &npwx, - &(p_j2psi->operator()(idnb,0)), &npwx, &ModuleBase::ZERO, &j2r(id,totbands_per*totbands_sto), &nchip); - // if(totbands_ks*ksbandper > 0) - // zgemm_(&transa, &transb,&ksbandper, &totbands_ks, &npw, &ModuleBase::IMAG_UNIT, expsfpsi.get_pointer(), &npwx, - // &(p_j2psi->operator()(idnb,0)), &npwx, &ModuleBase::ZERO, &j2r(id,totbands_per*totbands_sto + nchip*totbands_ks), &ksbandper); - } - ModuleBase::timer::tick(this->classname,"matrix_multip"); + bsize_psi, + j1l, + j2l, + velop, + ik, + ModuleBase::IMAG_UNIT, + bandsinfo); + // calculate <\psi|sqrt(1-f) exp(iHt/2)*J*exp(-iHt/2) sqrt(f)|\psi> + cal_jmatrix(*kspsi_all, + f_vkspsi, + en, + en_all, + expmtmf_fact.data(), + expmtf_fact.data(), + expmtsmfchi, + expmtsfchi, + tmphchil, + batch_vchi, + batch_vhchi, #ifdef __MPI - ModuleBase::timer::tick(this->classname,"matrix_reduce"); - MPI_Allreduce(MPI_IN_PLACE,j1l.c,ndim*dim_jmatrix,MPI_DOUBLE_COMPLEX,MPI_SUM,POOL_WORLD); - MPI_Allreduce(MPI_IN_PLACE,j2l.c,ndim*dim_jmatrix,MPI_DOUBLE_COMPLEX,MPI_SUM,POOL_WORLD); - MPI_Allreduce(MPI_IN_PLACE,j1r.c,ndim*dim_jmatrix,MPI_DOUBLE_COMPLEX,MPI_SUM,POOL_WORLD); - MPI_Allreduce(MPI_IN_PLACE,j2r.c,ndim*dim_jmatrix,MPI_DOUBLE_COMPLEX,MPI_SUM,POOL_WORLD); - ModuleBase::timer::tick(this->classname,"matrix_reduce"); + chi_all, + hchi_all, + (void*)&ks_fact, + (void*)&sto_npwx, #endif - int totnum = ndim*dim_jmatrix; - int num_per = totnum / GlobalV::NPROC_IN_POOL; - int st_per = num_per * GlobalV::RANK_IN_POOL; - int re = totnum % GlobalV::NPROC_IN_POOL; - if(GlobalV::RANK_IN_POOL < re) - { - ++num_per; - st_per += GlobalV::RANK_IN_POOL; - } - else - { - st_per += re; - } - //Re(i) - //Im(l_ij*r_ji)=Re(i l^*_ij*r^+_ij)=Re(i l^*_i*r^+_i) - //ddot_real = real(A^*_i * B_i) - ModuleBase::timer::tick(this->classname,"ddot_real"); - ct11[it] - += ModuleBase::GlobalFunc::ddot_real(num_per, j1l.c + st_per, j1r.c + st_per, false) * kv.wk[ik] / 2, - 0; - ct12[it] - -= ModuleBase::GlobalFunc::ddot_real(num_per, j1l.c + st_per, j2r.c + st_per, false) * kv.wk[ik] / 2, - 0; - ct22[it] - += ModuleBase::GlobalFunc::ddot_real(num_per, j2l.c + st_per, j2r.c + st_per, false) * kv.wk[ik] / 2, - 0; - ModuleBase::timer::tick(this->classname,"ddot_real"); - - } - std::cout< 0) delete[] en; - delete poly_psi; - delete poly_sfpsi; - } - ModuleBase::timer::tick(this->classname,"kloop"); + bsize_psi, + j1r, + j2r, + velop, + ik, + ModuleBase::ONE, + bandsinfo); + + // prepare for parallel + int num_per = parajmat.num_per; + int st_per = parajmat.start; + // Re(i) + // Im(l_ij*r_ji)=Re(i l^*_ij*r^+_ij)=Re(i l^*_i*r^+_i) + // ddot_real = real(A^*_i * B_i) + ModuleBase::timer::tick(this->classname, "ddot_real"); + ct11[it] += static_cast( + ModuleBase::GlobalFunc::ddot_real(num_per, j1l.data() + st_per, j1r.data() + st_per, false) * kv.wk[ik] + / 2.0); + double tmp12 = static_cast( + ModuleBase::GlobalFunc::ddot_real(num_per, j1l.data() + st_per, j2r.data() + st_per, false)); + double tmp21 = static_cast( + ModuleBase::GlobalFunc::ddot_real(num_per, j2l.data() + st_per, j1r.data() + st_per, false)); + ct12[it] -= 0.5 * (tmp12 + tmp21) * kv.wk[ik] / 2.0; + ct22[it] += static_cast( + ModuleBase::GlobalFunc::ddot_real(num_per, j2l.data() + st_per, j2r.data() + st_per, false) * kv.wk[ik] + / 2.0); + ModuleBase::timer::tick(this->classname, "ddot_real"); + } + std::cout << std::endl; + delete[] en; + } // ik loop + ModuleBase::timer::tick(this->classname, "kloop"); + delete[] batchcoef; + delete[] batchmcoef; + #ifdef __MPI - MPI_Allreduce(MPI_IN_PLACE,ct11,nt,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE,ct12,nt,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE,ct22,nt,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, ct11, nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, ct12, nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, ct22, nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); #endif - + //------------------------------------------------------------------ // Output //------------------------------------------------------------------ - if(GlobalV::MY_RANK==0) + if (GlobalV::MY_RANK == 0) { - calcondw(nt,dt,fwhmin,wcut,dw_in,ct11,ct12,ct22); + calcondw(nt, dt, fwhmin, wcut, dw_in, ct11, ct12, ct22); } delete[] ct11; delete[] ct12; delete[] ct22; - delete[] batchcoef; - // delete[] cterror; - ModuleBase::timer::tick(this->classname,"sKG"); + ModuleBase::timer::tick(this->classname, "sKG"); } -void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const double emin, const double emax, const double de, const int npart) +void ESolver_SDFT_PW::caldos(const int nche_dos, + const double sigmain, + const double emin, + const double emax, + const double de, + const int npart) { - ModuleBase::TITLE(this->classname,"caldos"); - ModuleBase::timer::tick(this->classname,"caldos"); - std::cout<<"========================="<classname, "caldos"); + ModuleBase::timer::tick(this->classname, "caldos"); + std::cout << "=========================" << std::endl; + std::cout << "###Calculating Dos....###" << std::endl; + std::cout << "=========================" << std::endl; ModuleBase::Chebyshev che(nche_dos); const int nk = kv.nks; Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter; Stochastic_hchi& stohchi = stoiter.stohchi; const int npwx = wf.npwx; - double * spolyv = nullptr; - std::complex *allorderchi = nullptr; - if(stoiter.method == 1) + double* spolyv = nullptr; + std::complex* allorderchi = nullptr; + if (stoiter.method == 1) { - spolyv = new double [nche_dos]; + spolyv = new double[nche_dos]; ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos); } else { - spolyv = new double [nche_dos*nche_dos]; - ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos*nche_dos); + spolyv = new double[nche_dos * nche_dos]; + ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos * nche_dos); int nchip_new = ceil((double)this->stowf.nchip_max / npart); - allorderchi = new std::complex [nchip_new * npwx * nche_dos]; + allorderchi = new std::complex[nchip_new * npwx * nche_dos]; } - ModuleBase::timer::tick(this->classname,"Tracepoly"); - std::cout<<"1. TracepolyA:"< 1) + ModuleBase::timer::tick(this->classname, "Tracepoly"); + std::cout << "1. TracepolyA:" << std::endl; + for (int ik = 0; ik < nk; ik++) + { + std::cout << "ik: " << ik + 1 << std::endl; + if (nk > 1) { this->p_hamilt->updateHk(ik); } stohchi.current_ik = ik; const int npw = kv.ngk[ik]; const int nchipk = this->stowf.nchip[ik]; - - std::complex * pchi; - if(GlobalV::NBANDS > 0) - pchi = stowf.chiortho[ik].c; + + std::complex* pchi; + if (GlobalV::NBANDS > 0) + { + stowf.chiortho->fix_k(ik); + pchi = stowf.chiortho->get_pointer(); + } else - pchi = stowf.chi0[ik].c; - if(stoiter.method == 1) + { + stowf.chi0->fix_k(ik); + pchi = stowf.chi0->get_pointer(); + } + if (stoiter.method == 1) { che.tracepolyA(&stohchi, &Stochastic_hchi::hchi_norm, pchi, npw, npwx, nchipk); - for(int i = 0 ; i < nche_dos ; ++i) + for (int i = 0; i < nche_dos; ++i) { spolyv[i] += che.polytrace[i] * kv.wk[ik] / 2; } @@ -655,60 +1191,67 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d char trans = 'T'; char normal = 'N'; double one = 1; - for(int ipart = 0 ; ipart < npart ; ++ipart) + for (int ipart = 0; ipart < npart; ++ipart) { int nchipk_new = nchipk / npart; int start_nchipk = ipart * nchipk_new + nchipk % npart; - if(ipart < nchipk % npart) + if (ipart < nchipk % npart) { nchipk_new++; start_nchipk = ipart * nchipk_new; } ModuleBase::GlobalFunc::ZEROS(allorderchi, nchipk_new * npwx * nche_dos); - std::complex *tmpchi = pchi + start_nchipk * npwx; - che.calpolyvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, tmpchi, allorderchi, npw, npwx, nchipk_new); - double* vec_all= (double *) allorderchi; + std::complex* tmpchi = pchi + start_nchipk * npwx; + che.calpolyvec_complex(&stohchi, + &Stochastic_hchi::hchi_norm, + tmpchi, + allorderchi, + npw, + npwx, + nchipk_new); + double* vec_all = (double*)allorderchi; int LDA = npwx * nchipk_new * 2; int M = npwx * nchipk_new * 2; - dgemm_(&trans,&normal, &N,&N,&M,&kweight,vec_all,&LDA,vec_all,&LDA,&one,spolyv,&N); + dgemm_(&trans, &normal, &N, &N, &M, &kweight, vec_all, &LDA, vec_all, &LDA, &one, spolyv, &N); } } } - if(stoiter.method == 2) delete[] allorderchi; + if (stoiter.method == 2) + delete[] allorderchi; std::ofstream ofsdos; - int ndos = int((emax-emin) / de)+1; + int ndos = int((emax - emin) / de) + 1; stoiter.stofunc.sigma = sigmain / ModuleBase::Ry_to_eV; - ModuleBase::timer::tick(this->classname,"Tracepoly"); + ModuleBase::timer::tick(this->classname, "Tracepoly"); - std::cout<<"2. Dos:"<classname,"DOS Loop"); - int n10 = ndos/10; + std::cout << "2. Dos:" << std::endl; + ModuleBase::timer::tick(this->classname, "DOS Loop"); + int n10 = ndos / 10; int percent = 10; - double *sto_dos = new double [ndos]; - double *ks_dos = new double [ndos]; - double *error = new double [ndos]; - for(int ie = 0; ie < ndos; ++ie) - { + double* sto_dos = new double[ndos]; + double* ks_dos = new double[ndos]; + double* error = new double[ndos]; + for (int ie = 0; ie < ndos; ++ie) + { double tmpks = 0; double tmpsto = 0; stoiter.stofunc.targ_e = (emin + ie * de) / ModuleBase::Ry_to_eV; - if(stoiter.method == 1) + if (stoiter.method == 1) { che.calcoef_real(&stoiter.stofunc, &Sto_Func::ngauss); - tmpsto = BlasConnector::dot(nche_dos,che.coef_real,1,spolyv,1); + tmpsto = BlasConnector::dot(nche_dos, che.coef_real, 1, spolyv, 1); } else { che.calcoef_real(&stoiter.stofunc, &Sto_Func::nroot_gauss); - tmpsto = stoiter.vTMv(che.coef_real,spolyv,nche_dos); + tmpsto = stoiter.vTMv(che.coef_real, spolyv, nche_dos); } - if(GlobalV::NBANDS > 0) + if (GlobalV::NBANDS > 0) { - for(int ik = 0; ik < nk; ++ik) + for (int ik = 0; ik < nk; ++ik) { - double *en=&(this->pelec->ekb(ik, 0)); - for(int ib = 0; ib < GlobalV::NBANDS; ++ib) + double* en = &(this->pelec->ekb(ik, 0)); + for (int ib = 0; ib < GlobalV::NBANDS; ++ib) { tmpks += stoiter.stofunc.gauss(en[ib]) * kv.wk[ik] / 2; } @@ -717,63 +1260,69 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d tmpks /= GlobalV::NPROC_IN_POOL; double tmperror = 0; - if(stoiter.method == 1) + if (stoiter.method == 1) { - tmperror = che.coef_real[nche_dos-1] * spolyv[nche_dos-1]; + tmperror = che.coef_real[nche_dos - 1] * spolyv[nche_dos - 1]; } else { const int norder = nche_dos; - double last_coef = che.coef_real[norder-1]; - double last_spolyv = spolyv[norder*norder - 1]; - tmperror = last_coef *(BlasConnector::dot(norder,che.coef_real,1,spolyv+norder*(norder-1),1) - + BlasConnector::dot(norder,che.coef_real,1,spolyv+norder-1,norder)-last_coef*last_spolyv); - } + double last_coef = che.coef_real[norder - 1]; + double last_spolyv = spolyv[norder * norder - 1]; + tmperror = last_coef + * (BlasConnector::dot(norder, che.coef_real, 1, spolyv + norder * (norder - 1), 1) + + BlasConnector::dot(norder, che.coef_real, 1, spolyv + norder - 1, norder) + - last_coef * last_spolyv); + } - if(ie%n10 == n10 -1) + if (ie % n10 == n10 - 1) { - std::cout<classname,"DOS Loop"); - ModuleBase::timer::tick(this->classname,"caldos"); + ModuleBase::timer::tick(this->classname, "DOS Loop"); + ModuleBase::timer::tick(this->classname, "caldos"); return; } -}//namespace ModuleESolver +} // namespace ModuleESolver namespace GlobalTemp { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp index d941160390..efe4493831 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp @@ -59,7 +59,7 @@ void Velocity::act { for (int ig = 0; ig < npw; ++ig) { - ModuleBase::Vector3 tmpg = wfcpw->getgpluskcar(this->ik, ig); + const ModuleBase::Vector3& tmpg = wfcpw->getgpluskcar(this->ik, ig); if(add) { tmhpsi[ig] += tmpsi_in[ig] * tmpg.x * tpiba; diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h index ed236321dc..f423221cc2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h @@ -23,15 +23,22 @@ class Velocity void init(const int ik_in); - //input: n_npwx, output: 3*n_npwx - void act - ( - const psi::Psi> *psi_in, - const int n_npwx, - const std::complex* tmpsi_in, - std::complex* tmhpsi, - const bool add = false - )const; + /** + * @brief calculate \hat{v}|\psi> + * + * @param psi_in Psi class which contains some information + * @param n_npwx i = 1 : n_npwx + * @param tmpsi_in |\psi_i> size: n_npwx*npwx + * @param tmhpsi \hat{v}|\psi> size: 3*n_npwx*npwx + * @param add true : tmhpsi = tmhpsi + v|\psi> false: tmhpsi = v|\psi> + * + */ + void act(const psi::Psi>* psi_in, + const int n_npwx, + const std::complex* tmpsi_in, + std::complex* tmhpsi, + const bool add = false) const; + bool nonlocal = true; private: diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp index 571726440d..8a00a459cb 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp @@ -215,7 +215,8 @@ void Sto_Forces::cal_sto_force_nl(ModuleBase::matrix& forcenl, becp.zero_out(); char transa = 'C'; char transb = 'N'; - psi_in[0].fix_k(ik); + psi_in->fix_k(ik); + stowf.shchi->fix_k(ik); //KS orbitals int npmks = GlobalV::NPOL * nksbands; zgemm_(&transa,&transb,&nkb,&npmks,&npw,&ModuleBase::ONE, @@ -226,7 +227,7 @@ void Sto_Forces::cal_sto_force_nl(ModuleBase::matrix& forcenl, int npmsto = GlobalV::NPOL * nstobands; zgemm_(&transa,&transb,&nkb,&npmsto,&npw,&ModuleBase::ONE, GlobalC::ppcell.vkb.c,&npwx, - stowf.shchi[ik].c,&npwx, + stowf.shchi->get_pointer(),&npwx, &ModuleBase::ZERO,&becp(nksbands,0),&nkb); Parallel_Reduce::reduce_pool(becp.c, becp.size); @@ -265,7 +266,7 @@ void Sto_Forces::cal_sto_force_nl(ModuleBase::matrix& forcenl, //stochastic orbitals zgemm_(&transa,&transb,&nkb,&npmsto,&npw,&ModuleBase::ONE, vkb1.c,&npwx, - stowf.shchi[ik].c,&npwx, + stowf.shchi->get_pointer(),&npwx, &ModuleBase::ZERO,&dbecp(ipol, nksbands, 0),&nkb); }// end ipol diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp index d9a0a33429..0ad3f7f0fd 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp @@ -124,15 +124,15 @@ REAL Sto_Func:: n_root_fdlnfd(REAL rawe) } template -REAL Sto_Func::n_fd(REAL rawe) +REAL Sto_Func::nroot_mfd(REAL rawe) { REAL Ebar = (Emin + Emax)/2; REAL DeltaE = (Emax - Emin)/2; REAL ne_mu = (rawe * DeltaE + Ebar - mu) / this->tem ; - if(ne_mu > 36) - return 1; + if(ne_mu < -72) + return 0; else - return 1 - 1 / (1 + exp(ne_mu)); + return 1 / sqrt(1 + exp(-ne_mu)); } template diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.h b/source/module_hamilt_pw/hamilt_stodft/sto_func.h index b4b0fc8d21..3d521d3964 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_func.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_func.h @@ -20,7 +20,7 @@ class Sto_Func REAL fdlnfd(REAL e); REAL nfdlnfd(REAL e); REAL n_root_fdlnfd(REAL e); - REAL n_fd(REAL e); + REAL nroot_mfd(REAL e); public: REAL t; diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp index 8aeea5e174..7e4c554a35 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp @@ -36,10 +36,10 @@ Stochastic_Iter::~Stochastic_Iter() delete[] chiallorder; } -void Stochastic_Iter::init(int* nchip_in, const int method_in, K_Vectors* pkv_in, ModulePW::PW_Basis_K* wfc_basis, Stochastic_WF& stowf) +void Stochastic_Iter::init(const int method_in, K_Vectors* pkv_in, ModulePW::PW_Basis_K* wfc_basis, Stochastic_WF& stowf) { p_che = new ModuleBase::Chebyshev(INPUT.nche_sto); - nchip = nchip_in; + nchip = stowf.nchip; targetne = GlobalV::nelec; this->pkv = pkv_in; stohchi.init(wfc_basis, pkv); @@ -54,22 +54,11 @@ void Stochastic_Iter::init(int* nchip_in, const int method_in, K_Vectors* pkv_in if(this->method == 2) { - double tot = 0; - for (int ik = 0; ik < nks; ++ik) - { - tot += stowf.chi0[ik].nr * stowf.chi0[ik].nc * norder * 4; // each complex cost 4B memory - } -#ifdef __MPI - MPI_Allreduce(MPI_IN_PLACE, &tot, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD); -#endif - tot /= double(1073741824); //convert B to GB - if(tot > 64) std::cout<<" WARNING: POOL 0 uses memories of over "<chiallorder = new ModuleBase::ComplexMatrix[stowf.nks]; for (int ik = 0; ik < nks; ++ik) { - const int nchip = stowf.chi0[ik].nr; - const int npwx = stowf.chi0[ik].nc; - chiallorder[ik].create(nchip * npwx, norder,true); + const int npwx = stowf.npwx; + chiallorder[ik].create(nchip[ik] * npwx, norder,true); } } } @@ -83,7 +72,9 @@ void Stochastic_Iter::orthog(const int& ik, psi::Psi>& psi, const int nchipk=stowf.nchip[ik]; const int npw = psi.get_current_nbas(); const int npwx = psi.get_nbasis(); - std::complex *wfgin = stowf.chi0[ik].c, *wfgout = stowf.chiortho[ik].c; + stowf.chi0->fix_k(ik); + stowf.chiortho->fix_k(ik); + std::complex *wfgin = stowf.chi0->get_pointer(), *wfgout = stowf.chiortho->get_pointer(); for(int ig = 0 ; ig < npwx * nchipk; ++ig) { wfgout[ig] = wfgin[ig]; @@ -135,11 +126,11 @@ void Stochastic_Iter::checkemm(const int& ik, const int istep, const int iter, S { if (GlobalV::NBANDS > 0) { - pchi = &stowf.chiortho[ik](ichi, 0); + pchi = &stowf.chiortho->operator()(ik, ichi, 0); } else { - pchi = &stowf.chi0[ik](ichi, 0); + pchi = &stowf.chi0->operator()(ik, ichi, 0); } while (1) { @@ -163,16 +154,13 @@ void Stochastic_Iter::checkemm(const int& ik, const int istep, const int iter, S } if (ik == nks - 1) { - stofunc.Emax = stohchi.Emax; - stofunc.Emin = stohchi.Emin; - #ifdef __MPI - MPI_Allreduce(MPI_IN_PLACE, &stofunc.Emax, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, &stofunc.Emin, 1, MPI_DOUBLE, MPI_MIN, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emax, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &stohchi.Emin, 1, MPI_DOUBLE, MPI_MIN, MPI_COMM_WORLD); MPI_Allreduce(MPI_IN_PLACE, &change, 1, MPI_CHAR, MPI_LOR, MPI_COMM_WORLD); #endif - stohchi.Emin = stofunc.Emin; - stohchi.Emax = stofunc.Emax; + stofunc.Emax = stohchi.Emax; + stofunc.Emin = stohchi.Emin; if (change) { GlobalV::ofs_running << "New Emax " << stohchi.Emax << " ; new Emin " << stohchi.Emin << std::endl; @@ -321,7 +309,7 @@ void Stochastic_Iter::calPn(const int& ik, Stochastic_WF& stowf) const int nchip_ik = nchip[ik]; const int npw = stowf.ngk[ik]; const int npwx = stowf.npwx; - if(ik==0) + if(ik==0) { if(this->method == 1) ModuleBase::GlobalFunc::ZEROS(spolyv, norder); @@ -329,8 +317,16 @@ void Stochastic_Iter::calPn(const int& ik, Stochastic_WF& stowf) ModuleBase::GlobalFunc::ZEROS(spolyv, norder*norder); } std::complex * pchi; - if(GlobalV::NBANDS > 0) pchi = stowf.chiortho[ik].c; - else pchi = stowf.chi0[ik].c; + if(GlobalV::NBANDS > 0) + { + stowf.chiortho->fix_k(ik); + pchi = stowf.chiortho->get_pointer(); + } + else + { + stowf.chi0->fix_k(ik); + pchi = stowf.chi0->get_pointer(); + } if(this->method == 1) { @@ -482,12 +478,13 @@ void Stochastic_Iter::sum_stoband(Stochastic_WF& stowf, elecstate::ElecState* pe if(this->pkv->nks > 1) { pHamilt->updateHk(ik); + stowf.shchi->fix_k(ik); } stohchi.current_ik = ik; const int npw = this->pkv->ngk[ik]; const double kweight = this->pkv->wk[ik]; std::complex *hshchi = new std::complex [nchip_ik * npwx]; - std::complex* tmpin = stowf.shchi[ik].c; + std::complex* tmpin = stowf.shchi->get_pointer(); std::complex *tmpout = hshchi; stohchi.hchi(tmpin,tmpout,nchip_ik); for(int ichi = 0; ichi < nchip_ik ; ++ichi) @@ -526,7 +523,8 @@ void Stochastic_Iter::sum_stoband(Stochastic_WF& stowf, elecstate::ElecState* pe for (int ik = 0; ik < this->pkv->nks; ++ik) { const int nchip_ik = nchip[ik]; - std::complex *tmpout = stowf.shchi[ik].c; + stowf.shchi->fix_k(ik); + std::complex *tmpout = stowf.shchi->get_pointer(); for(int ichi = 0; ichi < nchip_ik ; ++ichi) { wfc_basis->recip2real(tmpout, porter, ik); @@ -593,12 +591,19 @@ void Stochastic_Iter::calTnchi_ik(const int& ik, Stochastic_WF& stowf) { const int npw = stowf.ngk[ik]; const int npwx = stowf.npwx; - std::complex* out = stowf.shchi[ik].c; + stowf.shchi->fix_k(ik); + std::complex* out = stowf.shchi->get_pointer(); std::complex* pchi; if (GlobalV::NBANDS > 0) - pchi = stowf.chiortho[ik].c; + { + stowf.chiortho->fix_k(ik); + pchi = stowf.chiortho->get_pointer(); + } else - pchi = stowf.chi0[ik].c; + { + stowf.chi0->fix_k(ik); + pchi = stowf.chi0->get_pointer(); + } if(this->method==2) { char transa = 'N'; diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h index 46edda7578..a88cfa6e49 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h @@ -25,7 +25,15 @@ class Stochastic_Iter Stochastic_Iter(); ~Stochastic_Iter(); - void init(int* nchip_in, const int method_in, K_Vectors* pkv_in, ModulePW::PW_Basis_K* wfc_basis, Stochastic_WF& stowf); + /** + * @brief init for iteration process of SDFT + * + * @param method_in 1: slow 2: fast but cost much memories + * @param pkv_in K_Vectors + * @param wfc_basis wfc pw basis + * @param stowf stochastic wave function + */ + void init(const int method_in, K_Vectors* pkv_in, ModulePW::PW_Basis_K* wfc_basis, Stochastic_WF& stowf); void sum_stoband(Stochastic_WF& stowf, elecstate::ElecState* pes, diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp index 0c250d4c1b..3ad989be74 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp @@ -23,12 +23,12 @@ void Sto_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot, ModuleBase::matrix sigmaxc(3, 3); ModuleBase::matrix sigmahar(3, 3); ModuleBase::matrix sigmakin(3, 3); - ModuleBase::matrix sigmaloc(3,3); - ModuleBase::matrix sigmanl(3,3); - ModuleBase::matrix sigmaewa(3,3); - ModuleBase::matrix sigmaxcc(3,3); + ModuleBase::matrix sigmaloc(3, 3); + ModuleBase::matrix sigmanl(3, 3); + ModuleBase::matrix sigmaewa(3, 3); + ModuleBase::matrix sigmaxcc(3, 3); - //kinetic contribution + // kinetic contribution sto_stress_kin(sigmakin, wg, p_symm, p_kv, wfc_basis, psi_in, stowf); // hartree contribution @@ -53,26 +53,22 @@ void Sto_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot, // nonlocal sto_stress_nl(sigmanl, wg, p_sf, p_symm, p_kv, wfc_basis, psi_in, stowf); - for(int ipol=0;ipol<3;++ipol) - { - for(int jpol=0;jpol<3;++jpol) - { - sigmatot(ipol,jpol) = sigmakin(ipol,jpol) - + sigmahar(ipol,jpol) - + sigmanl(ipol,jpol) - + sigmaxc(ipol,jpol) - + sigmaxcc(ipol,jpol) - + sigmaewa(ipol,jpol) - + sigmaloc(ipol,jpol); + for (int ipol = 0; ipol < 3; ++ipol) + { + for (int jpol = 0; jpol < 3; ++jpol) + { + sigmatot(ipol, jpol) = sigmakin(ipol, jpol) + sigmahar(ipol, jpol) + sigmanl(ipol, jpol) + + sigmaxc(ipol, jpol) + sigmaxcc(ipol, jpol) + sigmaewa(ipol, jpol) + + sigmaloc(ipol, jpol); } } - - if(ModuleSymmetry::Symmetry::symm_flag == 1) - { + + if (ModuleSymmetry::Symmetry::symm_flag == 1) + { p_symm->symmetrize_mat3(sigmatot, GlobalC::ucell); } - bool ry = false; + bool ry = false; ModuleIO::print_stress("TOTAL-STRESS", sigmatot, true, ry); if (GlobalV::TEST_STRESS) @@ -89,8 +85,8 @@ void Sto_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot, ModuleIO::print_stress("NLCC STRESS", sigmaxcc, GlobalV::TEST_STRESS, ry); ModuleIO::print_stress("TOTAL STRESS", sigmatot, GlobalV::TEST_STRESS, ry); } - ModuleBase::timer::tick("Sto_Stress_PW","cal_stress"); - return; + ModuleBase::timer::tick("Sto_Stress_PW", "cal_stress"); + return; } void Sto_Stress_PW::sto_stress_kin(ModuleBase::matrix& sigma, @@ -101,18 +97,17 @@ void Sto_Stress_PW::sto_stress_kin(ModuleBase::matrix& sigma, const psi::Psi>* psi_in, Stochastic_WF& stowf) { - ModuleBase::TITLE("Sto_Stress_PW","cal_stress"); - ModuleBase::timer::tick("Sto_Stress_PW","cal_stress"); - double **gk; - gk=new double* [3]; - ModuleBase::matrix s_kin(3,3,true); - - - const int npwx = wfc_basis->npwk_max; - const int nks = wfc_basis->nks; - gk[0]= new double[npwx]; - gk[1]= new double[npwx]; - gk[2]= new double[npwx]; + ModuleBase::TITLE("Sto_Stress_PW", "cal_stress"); + ModuleBase::timer::tick("Sto_Stress_PW", "cal_stress"); + double** gk; + gk = new double*[3]; + ModuleBase::matrix s_kin(3, 3, true); + + const int npwx = wfc_basis->npwk_max; + const int nks = wfc_basis->nks; + gk[0] = new double[npwx]; + gk[1] = new double[npwx]; + gk[2] = new double[npwx]; double tpiba = ModuleBase::TWO_PI / GlobalC::ucell.lat0; double twobysqrtpi = 2.0 / std::sqrt(ModuleBase::PI); double* kfac = new double[npwx]; @@ -163,7 +158,7 @@ void Sto_Stress_PW::sto_stress_kin(ModuleBase::matrix& sigma, { for (int i = 0; i < npw; ++i) { - std::complex p = stowf.shchi[ik](ibnd - nksbands, i); + std::complex p = stowf.shchi->operator()(ik, ibnd - nksbands, i); double np = p.real() * p.real() + p.imag() * p.imag(); s_kin(l, m) += p_kv->wk[ik] * gk[l][i] * gk[m][i] * kfac[i] * np; } @@ -173,45 +168,44 @@ void Sto_Stress_PW::sto_stress_kin(ModuleBase::matrix& sigma, } } - for(int l=0;l<3;++l) - { - for(int m=0;msymmetrize_mat3(sigma, GlobalC::ucell); } delete[] gk[0]; delete[] gk[1]; - delete[] gk[2]; - delete[] gk; - ModuleBase::timer::tick("Sto_Stress_PW","cal_stress"); - - return; + delete[] gk[2]; + delete[] gk; + delete[] kfac; + ModuleBase::timer::tick("Sto_Stress_PW", "cal_stress"); + + return; } void Sto_Stress_PW::sto_stress_nl(ModuleBase::matrix& sigma, @@ -223,35 +217,36 @@ void Sto_Stress_PW::sto_stress_nl(ModuleBase::matrix& sigma, const psi::Psi>* psi_in, Stochastic_WF& stowf) { - ModuleBase::TITLE("Sto_Stress_Func","stres_nl"); - ModuleBase::timer::tick("Sto_Stress_Func","stres_nl"); - - const int nkb = GlobalC::ppcell.nkb; - if(nkb == 0) - { - ModuleBase::timer::tick("Stress_Func","stres_nl"); - return; - } - - ModuleBase::matrix sigmanlc(3,3,true); - int* nchip = stowf.nchip; - const int npwx = wfc_basis->npwk_max; - int nksbands = psi_in->get_nbands(); - if(GlobalV::MY_STOGROUP != 0) nksbands = 0; - - - // vkb1: |Beta(nkb,npw)> - ModuleBase::ComplexMatrix vkb1( nkb, npwx ); - ModuleBase::ComplexMatrix vkb0[3]; - for(int i=0;i<3;++i){ - vkb0[i].create(nkb, npwx); - } - ModuleBase::ComplexMatrix vkb2( nkb, npwx ); + ModuleBase::TITLE("Sto_Stress_Func", "stres_nl"); + ModuleBase::timer::tick("Sto_Stress_Func", "stres_nl"); + + const int nkb = GlobalC::ppcell.nkb; + if (nkb == 0) + { + ModuleBase::timer::tick("Stress_Func", "stres_nl"); + return; + } + + ModuleBase::matrix sigmanlc(3, 3, true); + int* nchip = stowf.nchip; + const int npwx = wfc_basis->npwk_max; + int nksbands = psi_in->get_nbands(); + if (GlobalV::MY_STOGROUP != 0) + nksbands = 0; + + // vkb1: |Beta(nkb,npw)> + ModuleBase::ComplexMatrix vkb1(nkb, npwx); + ModuleBase::ComplexMatrix vkb0[3]; + for (int i = 0; i < 3; ++i) + { + vkb0[i].create(nkb, npwx); + } + ModuleBase::ComplexMatrix vkb2(nkb, npwx); for (int ik = 0; ik < p_kv->nks; ik++) { - const int nstobands = stowf.nchip[ik]; - const int nbandstot = nstobands + nksbands; + const int nstobands = stowf.nchip[ik]; + const int nbandstot = nstobands + nksbands; const int npw = p_kv->ngk[ik]; // dbecp: conj( -iG * ) ModuleBase::ComplexMatrix dbecp(nbandstot, nkb); @@ -260,33 +255,52 @@ void Sto_Stress_PW::sto_stress_nl(ModuleBase::matrix& sigma, if (GlobalV::NSPIN == 2) GlobalV::CURRENT_SPIN = p_kv->isk[ik]; // generate vkb - if (GlobalC::ppcell.nkb > 0) - { - GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); - } - - // get becp according to wave functions and vkb - // important here ! becp must set zero!! - // vkb: Beta(nkb,npw) - // becp(nkb,nbnd): - becp.zero_out(); - char transa = 'C'; + if (GlobalC::ppcell.nkb > 0) + { + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); + } + + // get becp according to wave functions and vkb + // important here ! becp must set zero!! + // vkb: Beta(nkb,npw) + // becp(nkb,nbnd): + becp.zero_out(); + char transa = 'C'; char transb = 'N'; - psi_in[0].fix_k(ik); - //KS orbitals - int npmks = GlobalV::NPOL * nksbands; - zgemm_(&transa,&transb,&nkb,&npmks,&npw,&ModuleBase::ONE, - GlobalC::ppcell.vkb.c,&npwx, - psi_in->get_pointer(),&npwx, - &ModuleBase::ZERO,becp.c,&nkb); - //stochastic orbitals - int npmsto = GlobalV::NPOL * nstobands; - zgemm_(&transa,&transb,&nkb,&npmsto,&npw,&ModuleBase::ONE, - GlobalC::ppcell.vkb.c,&npwx, - stowf.shchi[ik].c,&npwx, - &ModuleBase::ZERO,&becp(nksbands,0),&nkb); - - Parallel_Reduce::reduce_pool( becp.c, becp.size); + psi_in[0].fix_k(ik); + stowf.shchi->fix_k(ik); + // KS orbitals + int npmks = GlobalV::NPOL * nksbands; + zgemm_(&transa, + &transb, + &nkb, + &npmks, + &npw, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &npwx, + psi_in->get_pointer(), + &npwx, + &ModuleBase::ZERO, + becp.c, + &nkb); + // stochastic orbitals + int npmsto = GlobalV::NPOL * nstobands; + zgemm_(&transa, + &transb, + &nkb, + &npmsto, + &npw, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &npwx, + stowf.shchi->get_pointer(), + &npwx, + &ModuleBase::ZERO, + &becp(nksbands, 0), + &nkb); + + Parallel_Reduce::reduce_pool(becp.c, becp.size); for (int i = 0; i < 3; ++i) { @@ -305,136 +319,152 @@ void Sto_Stress_PW::sto_stress_nl(ModuleBase::matrix& sigma, { for (int jpol = 0; jpol < ipol + 1; ++jpol) { - dbecp.zero_out(); - vkb1.zero_out(); - for (int i = 0;i < nkb;++i) - { - std::complex* pvkb0i = &vkb0[ipol](i, 0); - std::complex* pvkb0j = &vkb0[jpol](i, 0); - std::complex* pvkb1 = &vkb1(i, 0); - // third term of dbecp_noevc - for (int ig = 0; ig < npw; ++ig) - { + dbecp.zero_out(); + vkb1.zero_out(); + for (int i = 0; i < nkb; ++i) + { + std::complex* pvkb0i = &vkb0[ipol](i, 0); + std::complex* pvkb0j = &vkb0[jpol](i, 0); + std::complex* pvkb1 = &vkb1(i, 0); + // third term of dbecp_noevc + for (int ig = 0; ig < npw; ++ig) + { qvec = wfc_basis->getgpluskcar(ik, ig); - pvkb1[ig] += 0.5 * qvec0[ipol][0] * pvkb0j[ig] + - 0.5 * qvec0[jpol][0] * pvkb0i[ig]; - } // end ig - }//end nkb - - - ModuleBase::ComplexMatrix dbecp_noevc(nkb, npwx, true); - for (int i = 0; i < nkb; ++i) - { - std::complex* pdbecp_noevc = &dbecp_noevc(i, 0); - std::complex* pvkb = &vkb1(i, 0); - // first term - for (int ig = 0; ig < npw;++ig) - { - pdbecp_noevc[ig] -= 2.0 * pvkb[ig]; - } - // second termi - if (ipol == jpol) - { - pvkb = &GlobalC::ppcell.vkb(i, 0); - for (int ig = 0; ig < npw;++ig) - { - pdbecp_noevc[ig] -= pvkb[ig]; - } - } - // third term - pvkb = &vkb2(i,0); - for (int ig = 0; ig < npw;++ig) - { + pvkb1[ig] += 0.5 * qvec0[ipol][0] * pvkb0j[ig] + 0.5 * qvec0[jpol][0] * pvkb0i[ig]; + } // end ig + } // end nkb + + ModuleBase::ComplexMatrix dbecp_noevc(nkb, npwx, true); + for (int i = 0; i < nkb; ++i) + { + std::complex* pdbecp_noevc = &dbecp_noevc(i, 0); + std::complex* pvkb = &vkb1(i, 0); + // first term + for (int ig = 0; ig < npw; ++ig) + { + pdbecp_noevc[ig] -= 2.0 * pvkb[ig]; + } + // second termi + if (ipol == jpol) + { + pvkb = &GlobalC::ppcell.vkb(i, 0); + for (int ig = 0; ig < npw; ++ig) + { + pdbecp_noevc[ig] -= pvkb[ig]; + } + } + // third term + pvkb = &vkb2(i, 0); + for (int ig = 0; ig < npw; ++ig) + { qvec = wfc_basis->getgpluskcar(ik, ig); double qm1; - if(qvec.norm2() > 1e-16) qm1 = 1.0 / qvec.norm(); - else qm1 = 0; - pdbecp_noevc[ig] -= 2.0 * pvkb[ig] * qvec0[ipol][0] * - qvec0[jpol][0] * qm1 * GlobalC::ucell.tpiba; - } // end ig - } // end i - -// //KS orbitals - zgemm_(&transa,&transb,&nkb,&npmks,&npw,&ModuleBase::ONE, - dbecp_noevc.c,&npwx, - psi_in->get_pointer(),&npwx, - &ModuleBase::ZERO,dbecp.c,&nkb); - //stochastic orbitals - zgemm_(&transa,&transb,&nkb,&npmsto,&npw,&ModuleBase::ONE, - dbecp_noevc.c,&npwx, - stowf.shchi[ik].c,&npwx, - &ModuleBase::ZERO,&dbecp(nksbands, 0),&nkb); - - for (int ib=0; ib 1e-16) + qm1 = 1.0 / qvec.norm(); + else + qm1 = 0; + pdbecp_noevc[ig] + -= 2.0 * pvkb[ig] * qvec0[ipol][0] * qvec0[jpol][0] * qm1 * GlobalC::ucell.tpiba; + } // end ig + } // end i + + // //KS orbitals + zgemm_(&transa, + &transb, + &nkb, + &npmks, + &npw, + &ModuleBase::ONE, + dbecp_noevc.c, + &npwx, + psi_in->get_pointer(), + &npwx, + &ModuleBase::ZERO, + dbecp.c, + &nkb); + // stochastic orbitals + zgemm_(&transa, + &transb, + &nkb, + &npmsto, + &npw, + &ModuleBase::ONE, + dbecp_noevc.c, + &npwx, + stowf.shchi->get_pointer(), + &npwx, + &ModuleBase::ZERO, + &dbecp(nksbands, 0), + &nkb); + + for (int ib = 0; ib < nbandstot; ++ib) + { + double fac; + if (ib < nksbands) + fac = wg(ik, ib); + else fac = p_kv->wk[ik]; int iat = 0; - int sum = 0; - for (int it=0; itprint(ofs_running, "nonlocal stress", stresnl); + ModuleBase::timer::tick("Sto_Stress_Func", "stres_nl"); + return; } diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp index 7acc13ba2a..38fef87093 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp @@ -1,5 +1,8 @@ #include "sto_wf.h" -#include + +#include + +#include "module_base/memory.h" #include "time.h" //---------Temporary------------------------------------ @@ -10,17 +13,13 @@ Stochastic_WF::Stochastic_WF() { - chiortho = nullptr; - chi0 = nullptr; - shchi = nullptr; - nchip = nullptr; } Stochastic_WF::~Stochastic_WF() { - delete[] chi0; - delete[] shchi; - delete[] chiortho; + delete chi0; + delete shchi; + delete chiortho; delete[] nchip; } @@ -29,27 +28,19 @@ void Stochastic_WF::init(K_Vectors* p_kv, const int npwx_in) this->nks = p_kv->nks; this->ngk = p_kv->ngk.data(); this->npwx = npwx_in; - chi0 = new ModuleBase::ComplexMatrix[nks]; - shchi = new ModuleBase::ComplexMatrix[nks]; - chiortho = new ModuleBase::ComplexMatrix[nks]; nchip = new int[nks]; - + if (nks <= 0) { ModuleBase::WARNING_QUIT("Stochastic_WF", "nks <=0!"); } } -void Init_Sto_Orbitals -( - Stochastic_WF& stowf, - const int seed_in, - const int nks -) +void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in) { if (seed_in == 0 || seed_in == -1) { - srand((unsigned)time(nullptr) + GlobalV::MY_RANK * 10000); // GlobalV global variables are reserved + srand((unsigned)time(nullptr) + GlobalV::MY_RANK * 10000); // GlobalV global variables are reserved } else { @@ -70,91 +61,88 @@ void Init_Sto_Orbitals igroup = GlobalV::NSTOGROUP - GlobalV::MY_STOGROUP - 1; } const int nchi = INPUT.nbands_sto; - const int ndim = stowf.npwx; + const int npwx = stowf.npwx; + const int nks = stowf.nks; const int ngroup = GlobalV::NSTOGROUP; if (ngroup <= 0) { - ModuleBase::WARNING_QUIT("Init_Sto_Orbitals","ngroup <= 0!"); + ModuleBase::WARNING_QUIT("Init_Sto_Orbitals", "ngroup <= 0!"); } int tmpnchip = int(nchi / ngroup); if (igroup < nchi % ngroup) { ++tmpnchip; } + + stowf.nchip_max = tmpnchip; + size_t size = stowf.nchip_max * npwx * nks; + stowf.chi0 = new psi::Psi>(nks, stowf.nchip_max, npwx, stowf.ngk); + ModuleBase::Memory::record("SDFT::chi0", size * sizeof(std::complex)); + for (int ik = 0; ik < nks; ++ik) { stowf.nchip[ik] = tmpnchip; - stowf.chi0[ik].create(tmpnchip, ndim, false); - if (seed_in >= 0) + } + stowf.chi0->fix_k(0); + + if (seed_in >= 0) + { + for (int i = 0; i < size; ++i) { - for (int i = 0; i < stowf.chi0[ik].size; ++i) - { - const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX); - stowf.chi0[ik].c[i] = std::complex(cos(phi), sin(phi)) / sqrt(double(nchi)); - } + const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX); + stowf.chi0->get_pointer()[i] = std::complex(cos(phi), sin(phi)) / sqrt(double(nchi)); } - else + } + else + { + for (int i = 0; i < size; ++i) { - for (int i = 0; i < stowf.chi0[ik].size; ++i) + if (rand() / double(RAND_MAX) < 0.5) { - if (rand() / double(RAND_MAX) < 0.5) - { - stowf.chi0[ik].c[i] = -1.0 / sqrt(double(nchi)); - } - else - { - stowf.chi0[ik].c[i] = 1.0 / sqrt(double(nchi)); - } + stowf.chi0->get_pointer()[i] = -1.0 / sqrt(double(nchi)); + } + else + { + stowf.chi0->get_pointer()[i] = 1.0 / sqrt(double(nchi)); } } } - stowf.nchip_max = tmpnchip; } -void Update_Sto_Orbitals -( - Stochastic_WF& stowf, - const int seed_in, - const int nks // GlobalC variables are deleted and become an input parameter -) +void Update_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in) { const int nchi = INPUT.nbands_sto; - - for (int ik = 0; ik < nks; ++ik) + stowf.chi0->fix_k(0); + if (seed_in >= 0) { - if (seed_in >= 0) + for (int i = 0; i < stowf.chi0->size(); ++i) { - for (int i = 0; i < stowf.chi0[ik].size; ++i) - { - const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX); - stowf.chi0[ik].c[i] = std::complex(cos(phi), sin(phi)) / sqrt(double(nchi)); - } + const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX); + stowf.chi0->get_pointer()[i] = std::complex(cos(phi), sin(phi)) / sqrt(double(nchi)); } - else + } + else + { + for (int i = 0; i < stowf.chi0->size(); ++i) { - for (int i = 0; i < stowf.chi0[ik].size; ++i) + if (rand() / double(RAND_MAX) < 0.5) { - if (rand() / double(RAND_MAX) < 0.5) - { - stowf.chi0[ik].c[i] = -1.0 / sqrt(double(nchi)); - } - else - { - stowf.chi0[ik].c[i] = 1.0 / sqrt(double(nchi)); - } + stowf.chi0->get_pointer()[i] = -1.0 / sqrt(double(nchi)); + } + else + { + stowf.chi0->get_pointer()[i] = 1.0 / sqrt(double(nchi)); } } } } #ifdef __MPI -void Init_Com_Orbitals -( - Stochastic_WF& stowf, - const int ndim // GlobalC variables are deleted and become an input parameter -) +void Init_Com_Orbitals(Stochastic_WF& stowf) { const bool firstrankmore = false; + const int npwx = stowf.npwx; + const int nks = stowf.nks; int igroup; // former processor calculate more bands if (firstrankmore) @@ -166,7 +154,6 @@ void Init_Com_Orbitals { igroup = GlobalV::NSTOGROUP - GlobalV::MY_STOGROUP - 1; } - const int nks = stowf.nks; const int ngroup = GlobalV::NSTOGROUP; const int n_in_pool = GlobalV::NPROC_IN_POOL; const int i_in_group = GlobalV::RANK_IN_STOGROUP; @@ -176,17 +163,10 @@ void Init_Com_Orbitals for (int ik = 0; ik < nks; ++ik) { int* npwip = new int[n_in_pool]; - int* rec = new int[n_in_pool]; - int* displ = new int[n_in_pool]; const int npw = stowf.ngk[ik]; totnpw[ik] = 0; - for (int i_in_p = 0; i_in_p < n_in_pool; ++i_in_p) - { - rec[i_in_p] = 1; - displ[i_in_p] = i_in_p; - } - MPI_Allgatherv(&npw, 1, MPI_INT, npwip, rec, displ, MPI_INT, POOL_WORLD); + MPI_Allgather(&npw, 1, MPI_INT, npwip, 1, MPI_INT, POOL_WORLD); for (int i_in_p = 0; i_in_p < n_in_pool; ++i_in_p) { totnpw[ik] += npwip[i_in_p]; @@ -198,24 +178,34 @@ void Init_Com_Orbitals ++tmpnchip; } stowf.nchip[ik] = tmpnchip; - stowf.chi0[ik].create(tmpnchip, ndim, true); - stowf.nchip_max = std::max(tmpnchip,stowf.nchip_max); - + stowf.nchip_max = std::max(tmpnchip, stowf.nchip_max); + delete[] npwip; + } + size_t size = stowf.nchip_max * npwx * nks; + stowf.chi0 = new psi::Psi>(nks, stowf.nchip_max, npwx, stowf.ngk); + stowf.chi0->zero_out(); + ModuleBase::Memory::record("SDFT::chi0", size * sizeof(std::complex)); + for (int ik = 0; ik < nks; ++ik) + { + int* npwip = new int[n_in_pool]; + const int npw = stowf.ngk[ik]; + MPI_Allgather(&npw, 1, MPI_INT, npwip, 1, MPI_INT, POOL_WORLD); const int re = totnpw[ik] % ngroup; int ip = 0, ig0 = 0; + const int nchipk = stowf.nchip[ik]; // give value to orbitals in one parallel group one by one. - for (int ichi = 0; ichi < tmpnchip; ++ichi) + for (int ichi = 0; ichi < nchipk; ++ichi) { int ig; if (igroup < re) { // It has more nchip. - ig = igroup * tmpnchip + ichi - ig0; + ig = igroup * nchipk + ichi - ig0; } else { // It has less nchip and should add re. - ig = igroup * tmpnchip + re + ichi - ig0; + ig = igroup * nchipk + re + ichi - ig0; } // get which ip stores this ig. while (ig >= npwip[ip]) @@ -226,32 +216,31 @@ void Init_Com_Orbitals } if (i_in_pool == ip) { - stowf.chi0[ik](ichi, ig) = 1; + stowf.chi0->operator()(ik, ichi, ig) = 1; } } delete[] npwip; - delete[] rec; - delete[] displ; } delete[] totnpw; } #else -void Init_Com_Orbitals -( - Stochastic_WF& stowf, - const int ndim // GlobalC variables are deleted and become an input parameter -) +void Init_Com_Orbitals(Stochastic_WF& stowf) { - for (int ik = 0; ik < stowf.nks; ++ik) + const int npwx = stowf.npwx; + const int nks = stowf.nks; + size_t size = stowf.nchip_max * npwx * nks; + stowf.chi0 = new psi::Psi>(nks, npwx, npwx, stowf.ngk); + stowf.chi0->zero_out(); + ModuleBase::Memory::record("SDFT::chi0", size * sizeof(std::complex)); + for (int ik = 0; ik < nks; ++ik) { const int npw = stowf.ngk[ik]; - stowf.nchip[ik] = ndim; - stowf.chi0[ik].create(stowf.nchip[ik], ndim, true); - stowf.nchip_max = ndim; + stowf.nchip[ik] = npwx; + stowf.nchip_max = npwx; for (int ichi = 0; ichi < npw; ++ichi) { - stowf.chi0[ik](ichi, ichi) = 1; + stowf.chi0->operator()(ik, ichi, ichi) = 1; } } } diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h index b024488c24..04203ed512 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h @@ -3,6 +3,7 @@ #include "module_cell/klist.h" #include "module_base/complexmatrix.h" +#include "module_psi/psi.h" //---------------------------------------------- // Generate stochastic wave functions @@ -18,11 +19,13 @@ class Stochastic_WF void init(K_Vectors* p_kv, const int npwx_in); - // ModuleBase::ComplexMatrix may not be a best filetype to store the electronic wave functions - ModuleBase::ComplexMatrix* chi0 = nullptr; // origin stochastic wavefunctions in real space - ModuleBase::ComplexMatrix* chiortho = nullptr; // stochastic wavefunctions after in reciprocal space orthogonalized with KS wavefunctions - ModuleBase::ComplexMatrix* shchi = nullptr; // sqrt(f(H))|chi> - int nchi = 0; // Total number of stochatic obitals + // origin stochastic wavefunctions in real space + psi::Psi>* chi0 = nullptr; + // stochastic wavefunctions after in reciprocal space orthogonalized with KS wavefunctions + psi::Psi>* chiortho = nullptr; + // sqrt(f(H))|chi> + psi::Psi>* shchi = nullptr; + int nchi = 0; // Total number of stochatic obitals int *nchip = nullptr; // The number of stochatic orbitals in current process of each k point. int nchip_max = 0; // Max number of stochastic orbitals among all k points. int nks = 0; //number of k-points @@ -35,9 +38,9 @@ class Stochastic_WF }; //init stochastic orbitals -void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in, const int nks); +void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in); //update stochastic orbitals -void Update_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in, const int nks); +void Update_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in); //init complete orbitals -void Init_Com_Orbitals(Stochastic_WF& stowf, const int ndim); +void Init_Com_Orbitals(Stochastic_WF& stowf); #endif diff --git a/source/module_hsolver/hsolver_pw_sdft.h b/source/module_hsolver/hsolver_pw_sdft.h index 1c5f77b21d..f98330943f 100644 --- a/source/module_hsolver/hsolver_pw_sdft.h +++ b/source/module_hsolver/hsolver_pw_sdft.h @@ -15,7 +15,7 @@ namespace hsolver : HSolverPW(wfc_basis_in, pwf_in) { this->classname = "HSolverPW_SDFT"; - stoiter.init(stowf.nchip, method_sto, pkv, wfc_basis_in, stowf); + stoiter.init(method_sto, pkv, wfc_basis_in, stowf); } virtual void solve(hamilt::Hamilt>* pHamilt, psi::Psi>& psi, diff --git a/source/module_hsolver/test/test_hsolver_sdft.cpp b/source/module_hsolver/test/test_hsolver_sdft.cpp index e66d913547..afd110aedb 100644 --- a/source/module_hsolver/test/test_hsolver_sdft.cpp +++ b/source/module_hsolver/test/test_hsolver_sdft.cpp @@ -35,12 +35,11 @@ Stochastic_Iter::~Stochastic_Iter() delete[] chiallorder; } -void Stochastic_Iter::init(int *nchip_in, const int method_in, K_Vectors* pkv, ModulePW::PW_Basis_K *wfc_basis, Stochastic_WF &stowf) +void Stochastic_Iter::init(const int method_in, K_Vectors* pkv, ModulePW::PW_Basis_K *wfc_basis, Stochastic_WF &stowf) { - this->nchip = nchip_in; + this->nchip = stowf.nchip;; this->targetne = 1; this->method = method_in; - } void Stochastic_Iter::orthog( diff --git a/source/module_io/DEFAULT_TYPE.conf b/source/module_io/DEFAULT_TYPE.conf index 9f617d6e82..1e1402909a 100644 --- a/source/module_io/DEFAULT_TYPE.conf +++ b/source/module_io/DEFAULT_TYPE.conf @@ -42,7 +42,7 @@ initsto_freq int method_sto int npart_sto int cal_cond bool -cond_nche int +cond_che_thr double cond_dw double cond_wcut double cond_dt int diff --git a/source/module_io/DEFAULT_VALUE.conf b/source/module_io/DEFAULT_VALUE.conf index c41ffbc8f6..7e1fe5a2ab 100644 --- a/source/module_io/DEFAULT_VALUE.conf +++ b/source/module_io/DEFAULT_VALUE.conf @@ -27,7 +27,7 @@ npart_sto 1 cal_cond false dos_nche 100 - cond_nche 20 + cond_che_thr 1e-8 cond_dw 0.1 cond_wcut 10 cond_dt 0.02 diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 948c65983c..b5ee3041b4 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -170,7 +170,7 @@ void Input::Default(void) npart_sto = 1; cal_cond = false; dos_nche = 100; - cond_nche = 20; + cond_che_thr = 1e-8; cond_dw = 0.1; cond_wcut = 10; cond_dt = 0.02; @@ -786,9 +786,9 @@ bool Input::Read(const std::string &fn) { read_bool(ifs, cal_cond); } - else if (strcmp("cond_nche", word) == 0) + else if (strcmp("cond_che_thr", word) == 0) { - read_value(ifs, cond_nche); + read_value(ifs, cond_che_thr); } else if (strcmp("cond_dw", word) == 0) { @@ -2981,7 +2981,7 @@ void Input::Bcast() Parallel_Common::bcast_int(method_sto); Parallel_Common::bcast_int(npart_sto); Parallel_Common::bcast_bool(cal_cond); - Parallel_Common::bcast_int(cond_nche); + Parallel_Common::bcast_double(cond_che_thr); Parallel_Common::bcast_double(cond_dw); Parallel_Common::bcast_double(cond_wcut); Parallel_Common::bcast_double(cond_dt); diff --git a/source/module_io/input.h b/source/module_io/input.h index 7231b94517..d3e45211b7 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -91,7 +91,7 @@ class Input int method_sto; //different methods for sdft, 1: slow, less memory 2: fast, more memory int npart_sto; //for method_sto = 2, reduce memory bool cal_cond; //calculate electronic conductivities - int cond_nche; //orders of Chebyshev expansions for conductivities + double cond_che_thr; //control the error of Chebyshev expansions for conductivities double cond_dw; //d\omega for conductivities double cond_wcut; //cutoff \omega for conductivities double cond_dt; //dt to integrate conductivities diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp index 733c6bfabd..7858ca25ca 100644 --- a/source/module_io/parameter_pool.cpp +++ b/source/module_io/parameter_pool.cpp @@ -507,9 +507,9 @@ bool input_parameters_set(std::map input_parameters { INPUT.cal_cond = *static_cast(input_parameters["cal_cond"].get()); } - else if (input_parameters.count("cond_nche") != 0) + else if (input_parameters.count("cond_che_thr") != 0) { - INPUT.cond_nche = *static_cast(input_parameters["cond_nche"].get()); + INPUT.cond_che_thr = *static_cast(input_parameters["cond_che_thr"].get()); } else if (input_parameters.count("cond_dw") != 0) { diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index c00de1d5b6..c3d0113cb0 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -54,7 +54,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.npart_sto,1); EXPECT_FALSE(INPUT.cal_cond); EXPECT_EQ(INPUT.dos_nche,100); - EXPECT_EQ(INPUT.cond_nche,20); + EXPECT_DOUBLE_EQ(INPUT.cond_che_thr,1e-8); EXPECT_DOUBLE_EQ(INPUT.cond_dw,0.1); EXPECT_DOUBLE_EQ(INPUT.cond_wcut,10); EXPECT_EQ(INPUT.cond_dt,0.02); @@ -410,7 +410,7 @@ TEST_F(InputTest, Read) EXPECT_EQ(INPUT.npart_sto,1); EXPECT_FALSE(INPUT.cal_cond); EXPECT_EQ(INPUT.dos_nche,100); - EXPECT_EQ(INPUT.cond_nche,20); + EXPECT_DOUBLE_EQ(INPUT.cond_che_thr,1e-8); EXPECT_DOUBLE_EQ(INPUT.cond_dw,0.1); EXPECT_DOUBLE_EQ(INPUT.cond_wcut,10); EXPECT_EQ(INPUT.cond_dt,0.07); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index d777a1e67b..1998d9cc77 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -61,7 +61,7 @@ TEST_F(InputParaTest,Bcast) EXPECT_EQ(INPUT.npart_sto,1); EXPECT_FALSE(INPUT.cal_cond); EXPECT_EQ(INPUT.dos_nche,100); - EXPECT_EQ(INPUT.cond_nche,20); + EXPECT_DOUBLE_EQ(INPUT.cond_che_thr,1e-8); EXPECT_DOUBLE_EQ(INPUT.cond_dw,0.1); EXPECT_DOUBLE_EQ(INPUT.cond_wcut,10); EXPECT_EQ(INPUT.cond_dt,0.02); diff --git a/source/module_io/test/parameter_pool_test.cpp b/source/module_io/test/parameter_pool_test.cpp index 6bd80d95ce..efb95c66c5 100644 --- a/source/module_io/test/parameter_pool_test.cpp +++ b/source/module_io/test/parameter_pool_test.cpp @@ -63,7 +63,7 @@ // EXPECT_EQ(INPUT.npart_sto, 1); // EXPECT_FALSE(INPUT.cal_cond); // EXPECT_EQ(INPUT.dos_nche, 100); -// EXPECT_EQ(INPUT.cond_nche, 20); +// EXPECT_DOUBLE_EQ(INPUT.cond_che_thr, 1e-8); // EXPECT_DOUBLE_EQ(INPUT.cond_dw, 0.1); // EXPECT_DOUBLE_EQ(INPUT.cond_wcut, 10); // EXPECT_EQ(INPUT.cond_dt, 0.02); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index ad6c0a42cb..eceb942dd2 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -79,7 +79,7 @@ emax_sto 0 #trial energy to guess the upper bound of eigen seed_sto 0 #the random seed to generate stochastic orbitals initsto_freq 0 #frequency to generate new stochastic orbitals when running md cal_cond 0 #calculate electronic conductivities -cond_nche 20 #orders of Chebyshev expansions for conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities cond_dw 0.1 #frequency interval for conductivities cond_wcut 10 #cutoff frequency (omega) for conductivities cond_dt 0.07 #control the t interval diff --git a/source/module_io/test/support/witestfile b/source/module_io/test/support/witestfile index a600fb5c1c..6d8b4bb95d 100644 --- a/source/module_io/test/support/witestfile +++ b/source/module_io/test/support/witestfile @@ -76,7 +76,7 @@ emax_sto 0 #trial energy to guess the upper bound of eigen seed_sto 0 #the random seed to generate stochastic orbitals initsto_freq 0 #frequency to generate new stochastic orbitals when running md cal_cond 0 #calculate electronic conductivities -cond_nche 20 #orders of Chebyshev expansions for conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities cond_dw 0.1 #frequency interval for conductivities cond_wcut 10 #cutoff frequency (omega) for conductivities cond_dt 0.07 #control the t interval diff --git a/source/module_io/test/write_input_test.cpp b/source/module_io/test/write_input_test.cpp index 8dd7b020ed..ba1b2ce25a 100644 --- a/source/module_io/test/write_input_test.cpp +++ b/source/module_io/test/write_input_test.cpp @@ -1,5 +1,5 @@ -#include "gtest/gtest.h" #include "gmock/gmock.h" +#include "gtest/gtest.h" #define private public #include "module_io/input.h" /************************************************ @@ -14,8 +14,8 @@ class write_input : public testing::Test { - protected: - Input INPUT; + protected: + Input INPUT; }; TEST_F(write_input, General1) @@ -24,8 +24,8 @@ TEST_F(write_input, General1) INPUT.Read("./support/witestfile"); std::string output_file = "write_input_test.log"; INPUT.Print(output_file); - int a=access("write_input_test.log",00); - EXPECT_EQ(a,0); + int a = access("write_input_test.log", 00); + EXPECT_EQ(a, 0); std::ifstream ifs("write_input_test.log"); std::string output((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); EXPECT_THAT(output, testing::HasSubstr("INPUT_PARAMETERS")); @@ -208,7 +208,8 @@ TEST_F(write_input, STO3) EXPECT_THAT(output, testing::HasSubstr("cal_cond 0 #calculate electronic conductivities")); EXPECT_THAT( output, - testing::HasSubstr("cond_nche 20 #orders of Chebyshev expansions for conductivities")); + testing::HasSubstr( + "cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities")); EXPECT_THAT(output, testing::HasSubstr("cond_dw 0.1 #frequency interval for conductivities")); EXPECT_THAT(output, @@ -366,7 +367,7 @@ TEST_F(write_input, Smearing6) remove("write_input_test.log"); } -TEST_F(write_input,Mixing7) +TEST_F(write_input, Mixing7) { INPUT.Default(); INPUT.Read("./support/witestfile"); @@ -889,12 +890,21 @@ TEST_F(write_input, Deltaspin22) std::ifstream ifs("write_input_test.log"); std::string output((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); EXPECT_THAT(output, testing::HasSubstr("#Parameters (22.non-collinear spin-constrained DFT)")); - EXPECT_THAT(output, testing::HasSubstr("sc_mag_switch 0 #0: no spin-constrained DFT; 1: constrain atomic magnetization")); - EXPECT_THAT(output, testing::HasSubstr("decay_grad_switch 0 #switch to control gradient break condition")); - EXPECT_THAT(output, testing::HasSubstr("sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS)")); - EXPECT_THAT(output, testing::HasSubstr("nsc 100 #Maximal number of spin-constrained iteration")); - EXPECT_THAT(output, testing::HasSubstr("nsc_min 2 #Minimum number of spin-constrained iteration")); - EXPECT_THAT(output, testing::HasSubstr("sc_file none #file name for parameters used in non-collinear spin-constrained DFT (json format)")); + EXPECT_THAT(output, + testing::HasSubstr( + "sc_mag_switch 0 #0: no spin-constrained DFT; 1: constrain atomic magnetization")); + EXPECT_THAT(output, + testing::HasSubstr("decay_grad_switch 0 #switch to control gradient break condition")); + EXPECT_THAT(output, + testing::HasSubstr( + "sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS)")); + EXPECT_THAT(output, + testing::HasSubstr("nsc 100 #Maximal number of spin-constrained iteration")); + EXPECT_THAT(output, + testing::HasSubstr("nsc_min 2 #Minimum number of spin-constrained iteration")); + EXPECT_THAT(output, + testing::HasSubstr("sc_file none #file name for parameters used in " + "non-collinear spin-constrained DFT (json format)")); EXPECT_THAT(output, testing::HasSubstr("alpha_trial 0.01 #Initial trial step size for lambda")); ifs.close(); EXPECT_THAT(output, testing::HasSubstr("sccut 3 #Maximal step size for lambda in eV/uB")); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index 703549a0be..a680fb8284 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -148,7 +148,7 @@ void Input::Print(const std::string &fn) const ModuleBase::GlobalFunc::OUTP(ofs, "seed_sto", seed_sto, "the random seed to generate stochastic orbitals"); ModuleBase::GlobalFunc::OUTP(ofs, "initsto_freq", initsto_freq, "frequency to generate new stochastic orbitals when running md"); ModuleBase::GlobalFunc::OUTP(ofs, "cal_cond", cal_cond, "calculate electronic conductivities"); - ModuleBase::GlobalFunc::OUTP(ofs, "cond_nche", cond_nche, "orders of Chebyshev expansions for conductivities"); + ModuleBase::GlobalFunc::OUTP(ofs, "cond_che_thr", cond_che_thr, "control the error of Chebyshev expansions for conductivities"); ModuleBase::GlobalFunc::OUTP(ofs, "cond_dw", cond_dw, "frequency interval for conductivities"); ModuleBase::GlobalFunc::OUTP(ofs, "cond_wcut", cond_wcut, "cutoff frequency (omega) for conductivities"); ModuleBase::GlobalFunc::OUTP(ofs, "cond_dt", cond_dt, "t interval to integrate Onsager coefficiencies"); diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref index 526e7e5462..8f2ff29375 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -103.9856616767304018 -etotperatomref -51.9928308384 -totalforceref 197.980186 -totalstressref 257668.675547 +etotref -103.9857283719017573 +etotperatomref -51.9928641860 +totalforceref 197.980360 +totalstressref 257668.731244 totaltimeref +1.39407 diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref index 074e0303e6..ab7872a6d7 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref @@ -1,5 +1,5 @@ -etotref -103.9856591181551977 -etotperatomref -51.9928295591 -totalforceref 197.979930 -totalstressref 257668.804420 +etotref -103.9857257248261391 +etotperatomref -51.9928628624 +totalforceref 197.980106 +totalstressref 257668.861146 totaltimeref +5.34573 diff --git a/tests/integrate/186_PW_KG_100/refOnsager.txt b/tests/integrate/186_PW_KG_100/refOnsager.txt index 5c3de3dc0d..8ac2bde73e 100644 --- a/tests/integrate/186_PW_KG_100/refOnsager.txt +++ b/tests/integrate/186_PW_KG_100/refOnsager.txt @@ -421,7 +421,7 @@ 8.39 225943 309.118 -5.51315e+06 1.63808e+08 8.41 224902 307.654 -5.49123e+06 1.63219e+08 8.43 223862 306.194 -5.46932e+06 1.62631e+08 - 8.45 222824 304.738 -5.44743e+06 1.62043e+08 + 8.45 222824 304.737 -5.44743e+06 1.62043e+08 8.47 221788 303.285 -5.42555e+06 1.61455e+08 8.49 220754 301.836 -5.40369e+06 1.60867e+08 8.51 219722 300.392 -5.38185e+06 1.6028e+08 @@ -513,7 +513,7 @@ 10.23 140413 192.576 -3.63257e+06 1.1222e+08 10.25 139624 191.531 -3.6144e+06 1.11709e+08 10.27 138839 190.491 -3.59629e+06 1.11198e+08 - 10.29 138058 189.457 -3.57824e+06 1.1069e+08 + 10.29 138058 189.456 -3.57824e+06 1.1069e+08 10.31 137280 188.427 -3.56025e+06 1.10183e+08 10.33 136505 187.403 -3.54233e+06 1.09677e+08 10.35 135734 186.384 -3.52447e+06 1.09173e+08 @@ -524,11 +524,11 @@ 10.45 131933 181.366 -3.43616e+06 1.06675e+08 10.47 131183 180.378 -3.41869e+06 1.0618e+08 10.49 130437 179.395 -3.4013e+06 1.05687e+08 - 10.51 129695 178.417 -3.38397e+06 1.05196e+08 + 10.51 129695 178.417 -3.38396e+06 1.05196e+08 10.53 128956 177.445 -3.3667e+06 1.04706e+08 10.55 128221 176.478 -3.3495e+06 1.04217e+08 - 10.57 127489 175.516 -3.33238e+06 1.0373e+08 - 10.59 126761 174.56 -3.31531e+06 1.03245e+08 + 10.57 127489 175.516 -3.33237e+06 1.0373e+08 + 10.59 126761 174.559 -3.31531e+06 1.03245e+08 10.61 126037 173.608 -3.29832e+06 1.02762e+08 10.63 125316 172.662 -3.2814e+06 1.0228e+08 10.65 124599 171.721 -3.26454e+06 1.018e+08 @@ -539,35 +539,35 @@ 10.75 121069 167.096 -3.18131e+06 9.94239e+07 10.77 120374 166.187 -3.16487e+06 9.89539e+07 10.79 119683 165.283 -3.14851e+06 9.84856e+07 - 10.81 118995 164.384 -3.13221e+06 9.80191e+07 + 10.81 118995 164.384 -3.13221e+06 9.8019e+07 10.83 118311 163.491 -3.11599e+06 9.75542e+07 - 10.85 117631 162.603 -3.09983e+06 9.70912e+07 + 10.85 117631 162.603 -3.09983e+06 9.70911e+07 10.87 116954 161.72 -3.08375e+06 9.66298e+07 10.89 116282 160.843 -3.06774e+06 9.61703e+07 10.91 115612 159.971 -3.05181e+06 9.57125e+07 10.93 114947 159.104 -3.03594e+06 9.52565e+07 10.95 114285 158.242 -3.02015e+06 9.48023e+07 - 10.97 113627 157.386 -3.00443e+06 9.43499e+07 - 10.99 112973 156.536 -2.98878e+06 9.38992e+07 + 10.97 113627 157.386 -3.00443e+06 9.43498e+07 + 10.99 112973 156.535 -2.98878e+06 9.38992e+07 11.01 112322 155.69 -2.9732e+06 9.34504e+07 11.03 111675 154.85 -2.9577e+06 9.30034e+07 11.05 111032 154.015 -2.94227e+06 9.25582e+07 11.07 110393 153.186 -2.92692e+06 9.21149e+07 - 11.09 109757 152.362 -2.91163e+06 9.16734e+07 + 11.09 109757 152.361 -2.91163e+06 9.16734e+07 11.11 109125 151.543 -2.89643e+06 9.12337e+07 - 11.13 108497 150.729 -2.88129e+06 9.07959e+07 + 11.13 108497 150.729 -2.88129e+06 9.07958e+07 11.15 107872 149.921 -2.86623e+06 9.03599e+07 - 11.17 107251 149.118 -2.85124e+06 8.99258e+07 + 11.17 107251 149.118 -2.85124e+06 8.99257e+07 11.19 106634 148.321 -2.83633e+06 8.94935e+07 11.21 106021 147.529 -2.82149e+06 8.90631e+07 11.23 105411 146.742 -2.80673e+06 8.86346e+07 - 11.25 104805 145.961 -2.79204e+06 8.8208e+07 - 11.27 104203 145.185 -2.77743e+06 8.77832e+07 + 11.25 104805 145.961 -2.79204e+06 8.82079e+07 + 11.27 104203 145.184 -2.77743e+06 8.77832e+07 11.29 103605 144.414 -2.76289e+06 8.73603e+07 - 11.31 103010 143.648 -2.74843e+06 8.69394e+07 + 11.31 103010 143.648 -2.74842e+06 8.69393e+07 11.33 102419 142.888 -2.73404e+06 8.65203e+07 11.35 101832 142.134 -2.71972e+06 8.61031e+07 - 11.37 101248 141.384 -2.70548e+06 8.56879e+07 + 11.37 101248 141.384 -2.70548e+06 8.56878e+07 11.39 100668 140.64 -2.69132e+06 8.52745e+07 11.41 100092 139.901 -2.67723e+06 8.48631e+07 11.43 99519.3 139.168 -2.66322e+06 8.44536e+07 @@ -575,427 +575,427 @@ 11.47 98385.5 137.717 -2.63542e+06 8.36403e+07 11.49 97824.1 137 -2.62163e+06 8.32366e+07 11.51 97266.4 136.288 -2.60792e+06 8.28348e+07 - 11.53 96712.4 135.581 -2.59429e+06 8.2435e+07 - 11.55 96162.1 134.879 -2.58073e+06 8.20371e+07 + 11.53 96712.4 135.581 -2.59428e+06 8.2435e+07 + 11.55 96162.1 134.879 -2.58073e+06 8.2037e+07 11.57 95615.4 134.183 -2.56724e+06 8.16411e+07 11.59 95072.5 133.492 -2.55383e+06 8.12471e+07 11.61 94533.2 132.807 -2.5405e+06 8.0855e+07 11.63 93997.6 132.126 -2.52725e+06 8.04649e+07 - 11.65 93465.7 131.452 -2.51407e+06 8.00768e+07 - 11.67 92937.4 130.782 -2.50096e+06 7.96906e+07 + 11.65 93465.7 131.451 -2.51406e+06 8.00767e+07 + 11.67 92937.4 130.782 -2.50096e+06 7.96905e+07 11.69 92412.8 130.117 -2.48793e+06 7.93063e+07 11.71 91891.8 129.458 -2.47498e+06 7.8924e+07 11.73 91374.5 128.804 -2.4621e+06 7.85437e+07 11.75 90860.8 128.156 -2.4493e+06 7.81654e+07 11.77 90350.7 127.512 -2.43657e+06 7.7789e+07 11.79 89844.3 126.874 -2.42392e+06 7.74146e+07 - 11.81 89341.5 126.242 -2.41135e+06 7.70422e+07 + 11.81 89341.5 126.241 -2.41135e+06 7.70421e+07 11.83 88842.3 125.614 -2.39885e+06 7.66717e+07 11.85 88346.7 124.992 -2.38643e+06 7.63032e+07 11.87 87854.7 124.374 -2.37408e+06 7.59367e+07 - 11.89 87366.3 123.763 -2.36181e+06 7.55722e+07 - 11.91 86881.5 123.156 -2.34962e+06 7.52096e+07 + 11.89 87366.3 123.762 -2.36181e+06 7.55721e+07 + 11.91 86881.5 123.156 -2.34961e+06 7.52096e+07 11.93 86400.3 122.554 -2.33749e+06 7.4849e+07 - 11.95 85922.7 121.958 -2.32545e+06 7.44904e+07 - 11.97 85448.6 121.367 -2.31348e+06 7.41338e+07 - 11.99 84978 120.781 -2.30159e+06 7.37791e+07 - 12.01 84511 120.2 -2.28977e+06 7.34265e+07 - 12.03 84047.6 119.625 -2.27802e+06 7.30758e+07 - 12.05 83587.7 119.054 -2.26635e+06 7.27271e+07 + 11.95 85922.6 121.958 -2.32545e+06 7.44904e+07 + 11.97 85448.5 121.367 -2.31348e+06 7.41337e+07 + 11.99 84978 120.781 -2.30158e+06 7.37791e+07 + 12.01 84511 120.2 -2.28977e+06 7.34264e+07 + 12.03 84047.6 119.624 -2.27802e+06 7.30757e+07 + 12.05 83587.6 119.054 -2.26635e+06 7.2727e+07 12.07 83131.3 118.489 -2.25476e+06 7.23803e+07 - 12.09 82678.4 117.929 -2.24324e+06 7.20356e+07 - 12.11 82229 117.373 -2.2318e+06 7.16928e+07 - 12.13 81783.1 116.823 -2.22043e+06 7.1352e+07 - 12.15 81340.7 116.279 -2.20913e+06 7.10131e+07 - 12.17 80901.8 115.739 -2.19791e+06 7.06763e+07 - 12.19 80466.3 115.204 -2.18676e+06 7.03414e+07 - 12.21 80034.3 114.674 -2.17569e+06 7.00085e+07 - 12.23 79605.8 114.15 -2.16469e+06 6.96775e+07 - 12.25 79180.7 113.63 -2.15377e+06 6.93486e+07 - 12.27 78759 113.115 -2.14292e+06 6.90216e+07 + 12.09 82678.4 117.928 -2.24324e+06 7.20355e+07 + 12.11 82229 117.373 -2.2318e+06 7.16927e+07 + 12.13 81783.1 116.823 -2.22043e+06 7.13519e+07 + 12.15 81340.7 116.278 -2.20913e+06 7.10131e+07 + 12.17 80901.8 115.739 -2.19791e+06 7.06762e+07 + 12.19 80466.3 115.204 -2.18676e+06 7.03413e+07 + 12.21 80034.3 114.674 -2.17569e+06 7.00084e+07 + 12.23 79605.8 114.149 -2.16469e+06 6.96775e+07 + 12.25 79180.6 113.63 -2.15377e+06 6.93485e+07 + 12.27 78759 113.115 -2.14292e+06 6.90215e+07 12.29 78340.7 112.606 -2.13214e+06 6.86965e+07 - 12.31 77925.8 112.101 -2.12144e+06 6.83735e+07 - 12.33 77514.4 111.602 -2.11081e+06 6.80524e+07 - 12.35 77106.3 111.107 -2.10026e+06 6.77332e+07 - 12.37 76701.6 110.617 -2.08977e+06 6.7416e+07 - 12.39 76300.2 110.133 -2.07936e+06 6.71008e+07 - 12.41 75902.2 109.653 -2.06903e+06 6.67875e+07 - 12.43 75507.5 109.178 -2.05876e+06 6.64762e+07 - 12.45 75116.2 108.708 -2.04857e+06 6.61668e+07 - 12.47 74728.2 108.243 -2.03845e+06 6.58594e+07 - 12.49 74343.4 107.783 -2.0284e+06 6.55539e+07 - 12.51 73962 107.327 -2.01843e+06 6.52503e+07 - 12.53 73583.8 106.877 -2.00852e+06 6.49487e+07 - 12.55 73209 106.431 -1.99869e+06 6.4649e+07 - 12.57 72837.3 105.99 -1.98893e+06 6.43513e+07 - 12.59 72468.9 105.554 -1.97924e+06 6.40555e+07 - 12.61 72103.8 105.122 -1.96962e+06 6.37616e+07 - 12.63 71741.8 104.696 -1.96007e+06 6.34696e+07 - 12.65 71383.1 104.274 -1.9506e+06 6.31796e+07 - 12.67 71027.5 103.857 -1.94119e+06 6.28914e+07 - 12.69 70675.2 103.444 -1.93185e+06 6.26052e+07 - 12.71 70326 103.036 -1.92258e+06 6.23209e+07 - 12.73 69979.9 102.633 -1.91339e+06 6.20384e+07 - 12.75 69637 102.234 -1.90426e+06 6.17579e+07 - 12.77 69297.2 101.84 -1.8952e+06 6.14792e+07 - 12.79 68960.5 101.451 -1.88621e+06 6.12025e+07 - 12.81 68626.9 101.066 -1.87729e+06 6.09276e+07 - 12.83 68296.4 100.686 -1.86844e+06 6.06546e+07 - 12.85 67968.9 100.31 -1.85966e+06 6.03835e+07 - 12.87 67644.5 99.9389 -1.85094e+06 6.01143e+07 - 12.89 67323.2 99.5721 -1.84229e+06 5.98469e+07 - 12.91 67004.8 99.2098 -1.83371e+06 5.95814e+07 - 12.93 66689.5 98.852 -1.8252e+06 5.93177e+07 - 12.95 66377.2 98.4985 -1.81675e+06 5.90559e+07 - 12.97 66067.8 98.1495 -1.80838e+06 5.87959e+07 - 12.99 65761.5 97.8048 -1.80006e+06 5.85377e+07 - 13.01 65458 97.4645 -1.79182e+06 5.82814e+07 - 13.03 65157.5 97.1285 -1.78364e+06 5.80269e+07 - 13.05 64860 96.7969 -1.77552e+06 5.77743e+07 - 13.07 64565.3 96.4695 -1.76747e+06 5.75234e+07 - 13.09 64273.5 96.1463 -1.75949e+06 5.72744e+07 - 13.11 63984.6 95.8274 -1.75157e+06 5.70271e+07 - 13.13 63698.6 95.5127 -1.74372e+06 5.67817e+07 - 13.15 63415.4 95.2022 -1.73593e+06 5.65381e+07 - 13.17 63135 94.8958 -1.72821e+06 5.62962e+07 - 13.19 62857.5 94.5936 -1.72054e+06 5.60561e+07 - 13.21 62582.7 94.2954 -1.71295e+06 5.58178e+07 - 13.23 62310.7 94.0014 -1.70541e+06 5.55812e+07 - 13.25 62041.5 93.7114 -1.69794e+06 5.53465e+07 - 13.27 61775.1 93.4254 -1.69053e+06 5.51134e+07 - 13.29 61511.3 93.1435 -1.68319e+06 5.48821e+07 - 13.31 61250.3 92.8655 -1.6759e+06 5.46526e+07 - 13.33 60992 92.5914 -1.66868e+06 5.44248e+07 - 13.35 60736.4 92.3213 -1.66152e+06 5.41987e+07 - 13.37 60483.4 92.0551 -1.65442e+06 5.39743e+07 - 13.39 60233.1 91.7927 -1.64738e+06 5.37516e+07 - 13.41 59985.5 91.5342 -1.6404e+06 5.35307e+07 - 13.43 59740.4 91.2795 -1.63348e+06 5.33114e+07 - 13.45 59498 91.0285 -1.62662e+06 5.30938e+07 - 13.47 59258.1 90.7814 -1.61982e+06 5.2878e+07 - 13.49 59020.9 90.5379 -1.61309e+06 5.26637e+07 - 13.51 58786.1 90.2982 -1.6064e+06 5.24512e+07 - 13.53 58553.9 90.0621 -1.59978e+06 5.22403e+07 - 13.55 58324.3 89.8296 -1.59322e+06 5.20311e+07 - 13.57 58097.1 89.6008 -1.58671e+06 5.18235e+07 - 13.59 57872.4 89.3755 -1.58027e+06 5.16176e+07 - 13.61 57650.2 89.1538 -1.57388e+06 5.14133e+07 - 13.63 57430.5 88.9357 -1.56754e+06 5.12106e+07 - 13.65 57213.2 88.721 -1.56127e+06 5.10095e+07 - 13.67 56998.3 88.5097 -1.55505e+06 5.081e+07 - 13.69 56785.8 88.302 -1.54888e+06 5.06121e+07 - 13.71 56575.7 88.0976 -1.54277e+06 5.04159e+07 - 13.73 56367.9 87.8966 -1.53672e+06 5.02212e+07 - 13.75 56162.5 87.6989 -1.53072e+06 5.0028e+07 - 13.77 55959.5 87.5045 -1.52478e+06 4.98365e+07 - 13.79 55758.8 87.3135 -1.51889e+06 4.96465e+07 - 13.81 55560.3 87.1257 -1.51305e+06 4.9458e+07 - 13.83 55364.2 86.9411 -1.50727e+06 4.92711e+07 - 13.85 55170.3 86.7597 -1.50154e+06 4.90858e+07 - 13.87 54978.7 86.5814 -1.49587e+06 4.89019e+07 - 13.89 54789.3 86.4063 -1.49025e+06 4.87196e+07 - 13.91 54602.1 86.2343 -1.48468e+06 4.85388e+07 - 13.93 54417.1 86.0653 -1.47916e+06 4.83595e+07 - 13.95 54234.3 85.8994 -1.47369e+06 4.81816e+07 - 13.97 54053.6 85.7365 -1.46828e+06 4.80053e+07 - 13.99 53875.2 85.5766 -1.46291e+06 4.78304e+07 - 14.01 53698.8 85.4196 -1.4576e+06 4.7657e+07 - 14.03 53524.5 85.2655 -1.45233e+06 4.74851e+07 - 14.05 53352.4 85.1143 -1.44712e+06 4.73146e+07 - 14.07 53182.3 84.966 -1.44196e+06 4.71455e+07 - 14.09 53014.3 84.8205 -1.43684e+06 4.69779e+07 - 14.11 52848.3 84.6778 -1.43178e+06 4.68117e+07 - 14.13 52684.4 84.5378 -1.42676e+06 4.66469e+07 - 14.15 52522.4 84.4005 -1.42179e+06 4.64835e+07 - 14.17 52362.5 84.266 -1.41687e+06 4.63216e+07 - 14.19 52204.5 84.1341 -1.41199e+06 4.6161e+07 - 14.21 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75.0119 -941019 2.9513e+07 + 19.21 39489.3 74.9348 -940253 2.94865e+07 + 19.23 39458.7 74.857 -939490 2.94601e+07 + 19.25 39428 74.7784 -938729 2.94339e+07 + 19.27 39397.2 74.6991 -937970 2.94077e+07 + 19.29 39366.2 74.6191 -937213 2.93816e+07 + 19.31 39335.1 74.5384 -936458 2.93556e+07 + 19.33 39303.9 74.4569 -935705 2.93298e+07 + 19.35 39272.6 74.3748 -934955 2.9304e+07 + 19.37 39241.1 74.2919 -934206 2.92783e+07 + 19.39 39209.5 74.2083 -933459 2.92528e+07 + 19.41 39177.8 74.124 -932715 2.92273e+07 + 19.43 39146 74.039 -931972 2.92019e+07 + 19.45 39114 73.9532 -931231 2.91767e+07 + 19.47 39081.9 73.8668 -930493 2.91515e+07 + 19.49 39049.7 73.7797 -929756 2.91264e+07 + 19.51 39017.4 73.6918 -929021 2.91014e+07 + 19.53 38984.9 73.6033 -928288 2.90765e+07 + 19.55 38952.3 73.514 -927557 2.90517e+07 + 19.57 38919.6 73.4241 -926828 2.9027e+07 + 19.59 38886.8 73.3335 -926101 2.90024e+07 + 19.61 38853.9 73.2422 -925375 2.89779e+07 + 19.63 38820.8 73.1501 -924651 2.89535e+07 + 19.65 38787.6 73.0574 -923929 2.89291e+07 + 19.67 38754.3 72.964 -923209 2.89049e+07 + 19.69 38720.9 72.87 -922491 2.88807e+07 + 19.71 38687.3 72.7752 -921775 2.88566e+07 + 19.73 38653.7 72.6798 -921060 2.88326e+07 + 19.75 38619.9 72.5837 -920347 2.88087e+07 + 19.77 38586 72.4869 -919635 2.87849e+07 + 19.79 38552 72.3894 -918926 2.87612e+07 + 19.81 38517.8 72.2913 -918218 2.87375e+07 + 19.83 38483.6 72.1925 -917511 2.8714e+07 + 19.85 38449.2 72.0931 -916807 2.86905e+07 + 19.87 38414.7 71.993 -916104 2.86671e+07 + 19.89 38380.1 71.8922 -915402 2.86437e+07 + 19.91 38345.4 71.7908 -914702 2.86205e+07 + 19.93 38310.6 71.6887 -914004 2.85973e+07 + 19.95 38275.6 71.5859 -913307 2.85742e+07 + 19.97 38240.6 71.4826 -912612 2.85512e+07 + 19.99 38205.4 71.3785 -911918 2.85283e+07 diff --git a/tests/integrate/186_PW_NLKG_100/refOnsager.txt b/tests/integrate/186_PW_NLKG_100/refOnsager.txt index 6fcce3f23e..8277c742ec 100644 --- a/tests/integrate/186_PW_NLKG_100/refOnsager.txt +++ b/tests/integrate/186_PW_NLKG_100/refOnsager.txt @@ -493,7 +493,7 @@ 9.83 105344 155.387 -2.77495e+06 8.78173e+07 9.85 104795 154.584 -2.76305e+06 8.74955e+07 9.87 104248 153.785 -2.75118e+06 8.71745e+07 - 9.89 103703 152.989 -2.73936e+06 8.68543e+07 + 9.89 103703 152.989 -2.73935e+06 8.68543e+07 9.91 103160 152.196 -2.72756e+06 8.6535e+07 9.93 102619 151.406 -2.7158e+06 8.62164e+07 9.95 102080 150.62 -2.70408e+06 8.58987e+07 @@ -518,7 +518,7 @@ 10.33 92257.1 136.304 -2.48842e+06 8.00319e+07 10.35 91762.3 135.583 -2.47747e+06 7.97326e+07 10.37 91269.7 134.865 -2.46655e+06 7.94343e+07 - 10.39 90779.4 134.151 -2.45568e+06 7.9137e+07 + 10.39 90779.4 134.151 -2.45568e+06 7.91369e+07 10.41 90291.4 133.44 -2.44484e+06 7.88406e+07 10.43 89805.6 132.732 -2.43405e+06 7.85453e+07 10.45 89322.2 132.027 -2.4233e+06 7.82511e+07 @@ -526,14 +526,14 @@ 10.49 88362.2 130.628 -2.40193e+06 7.76656e+07 10.51 87885.6 129.933 -2.3913e+06 7.73744e+07 10.53 87411.4 129.241 -2.38072e+06 7.70843e+07 - 10.55 86939.5 128.553 -2.37019e+06 7.67953e+07 + 10.55 86939.4 128.553 -2.37018e+06 7.67953e+07 10.57 86469.8 127.868 -2.35969e+06 7.65073e+07 10.59 86002.6 127.186 -2.34924e+06 7.62203e+07 10.61 85537.6 126.507 -2.33883e+06 7.59345e+07 10.63 85075 125.832 -2.32847e+06 7.56497e+07 10.65 84614.7 125.16 -2.31815e+06 7.5366e+07 10.67 84156.8 124.491 -2.30788e+06 7.50834e+07 - 10.69 83701.2 123.825 -2.29765e+06 7.48019e+07 + 10.69 83701.2 123.825 -2.29764e+06 7.48019e+07 10.71 83248 123.162 -2.28746e+06 7.45215e+07 10.73 82797.1 122.503 -2.27732e+06 7.42422e+07 10.75 82348.6 121.847 -2.26722e+06 7.3964e+07 @@ -542,460 +542,460 @@ 10.81 81017.2 119.898 -2.2372e+06 7.31362e+07 10.83 80578.2 119.255 -2.22729e+06 7.28626e+07 10.85 80141.5 118.615 -2.21742e+06 7.259e+07 - 10.87 79707.2 117.979 -2.2076e+06 7.23187e+07 + 10.87 79707.2 117.979 -2.2076e+06 7.23186e+07 10.89 79275.3 117.345 -2.19782e+06 7.20484e+07 - 10.91 78845.8 116.715 -2.18809e+06 7.17794e+07 + 10.91 78845.8 116.715 -2.18809e+06 7.17793e+07 10.93 78418.7 116.088 -2.1784e+06 7.15114e+07 - 10.95 77993.9 115.464 -2.16877e+06 7.12447e+07 + 10.95 77993.9 115.464 -2.16876e+06 7.12447e+07 10.97 77571.6 114.843 -2.15917e+06 7.09791e+07 10.99 77151.6 114.226 -2.14963e+06 7.07147e+07 11.01 76734.1 113.611 -2.14013e+06 7.04515e+07 11.03 76318.9 113 -2.13068e+06 7.01894e+07 11.05 75906.2 112.393 -2.12128e+06 6.99286e+07 11.07 75495.8 111.788 -2.11192e+06 6.96689e+07 - 11.09 75087.9 111.186 -2.10261e+06 6.94105e+07 + 11.09 75087.9 111.186 -2.10261e+06 6.94104e+07 11.11 74682.3 110.588 -2.09335e+06 6.91532e+07 11.13 74279.2 109.993 -2.08414e+06 6.88971e+07 - 11.15 73878.5 109.401 -2.07497e+06 6.86423e+07 + 11.15 73878.5 109.401 -2.07497e+06 6.86422e+07 11.17 73480.1 108.812 -2.06586e+06 6.83886e+07 11.19 73084.2 108.227 -2.05679e+06 6.81362e+07 11.21 72690.7 107.644 -2.04777e+06 6.7885e+07 11.23 72299.6 107.065 -2.03879e+06 6.7635e+07 11.25 71911 106.489 -2.02987e+06 6.73862e+07 11.27 71524.7 105.916 -2.02099e+06 6.71387e+07 - 11.29 71140.9 105.347 -2.01217e+06 6.68924e+07 + 11.29 71140.8 105.346 -2.01217e+06 6.68923e+07 11.31 70759.4 104.78 -2.00339e+06 6.66473e+07 - 11.33 70380.4 104.217 -1.99466e+06 6.64035e+07 + 11.33 70380.4 104.217 -1.99466e+06 6.64034e+07 11.35 70003.8 103.656 -1.98598e+06 6.61609e+07 11.37 69629.6 103.099 -1.97734e+06 6.59195e+07 - 11.39 69257.8 102.546 -1.96876e+06 6.56794e+07 - 11.41 68888.4 101.995 -1.96022e+06 6.54406e+07 - 11.43 68521.4 101.447 -1.95174e+06 6.5203e+07 + 11.39 69257.8 102.545 -1.96876e+06 6.56794e+07 + 11.41 68888.4 101.995 -1.96022e+06 6.54405e+07 + 11.43 68521.4 101.447 -1.95174e+06 6.52029e+07 11.45 68156.9 100.903 -1.9433e+06 6.49666e+07 - 11.47 67794.7 100.362 -1.93492e+06 6.47315e+07 + 11.47 67794.7 100.362 -1.93491e+06 6.47315e+07 11.49 67435 99.8235 -1.92658e+06 6.44977e+07 - 11.51 67077.6 99.2886 -1.91829e+06 6.42651e+07 + 11.51 67077.6 99.2885 -1.91829e+06 6.42651e+07 11.53 66722.7 98.7567 -1.91005e+06 6.40338e+07 - 11.55 66370.2 98.2281 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55.4029 -1.17855e+06 3.84357e+07 diff --git a/tests/integrate/186_PW_NSCF_KG_100/INPUT b/tests/integrate/186_PW_NSCF_KG_100/INPUT index 62ab5d93d8..7057256c29 100644 --- a/tests/integrate/186_PW_NSCF_KG_100/INPUT +++ b/tests/integrate/186_PW_NSCF_KG_100/INPUT @@ -28,7 +28,6 @@ mixing_type broyden mixing_beta 0.4 cal_cond 1 -cond_nche 18 cond_fwhm 8 cond_wcut 20 cond_dw 0.02 diff --git a/tests/integrate/186_PW_NSCF_KG_100/refOnsager.txt b/tests/integrate/186_PW_NSCF_KG_100/refOnsager.txt index 0d2342ec2f..0e579a79ff 100644 --- a/tests/integrate/186_PW_NSCF_KG_100/refOnsager.txt +++ b/tests/integrate/186_PW_NSCF_KG_100/refOnsager.txt @@ -543,9 +543,9 @@ 10.83 118311 163.491 -3.11599e+06 9.75543e+07 10.85 117631 162.603 -3.09984e+06 9.70912e+07 10.87 116955 161.72 -3.08375e+06 9.66299e+07 - 10.89 116282 160.843 -3.06775e+06 9.61703e+07 - 10.91 115613 159.971 -3.05181e+06 9.57126e+07 - 10.93 114947 159.104 -3.03594e+06 9.52566e+07 + 10.89 116282 160.843 -3.06774e+06 9.61703e+07 + 10.91 115613 159.971 -3.05181e+06 9.57125e+07 + 10.93 114947 159.104 -3.03594e+06 9.52565e+07 10.95 114285 158.242 -3.02015e+06 9.48023e+07 10.97 113627 157.386 -3.00443e+06 9.43499e+07 10.99 112973 156.536 -2.98878e+06 9.38993e+07 @@ -558,11 +558,11 @@ 11.13 108497 150.729 -2.88129e+06 9.07959e+07 11.15 107872 149.921 -2.86623e+06 9.03599e+07 11.17 107252 149.118 -2.85125e+06 8.99258e+07 - 11.19 106634 148.321 -2.83633e+06 8.94936e+07 - 11.21 106021 147.529 -2.8215e+06 8.90632e+07 + 11.19 106634 148.321 -2.83633e+06 8.94935e+07 + 11.21 106021 147.529 -2.8215e+06 8.90631e+07 11.23 105411 146.742 -2.80673e+06 8.86346e+07 11.25 104805 145.961 -2.79204e+06 8.8208e+07 - 11.27 104203 145.185 -2.77743e+06 8.77833e+07 + 11.27 104203 145.185 -2.77743e+06 8.77832e+07 11.29 103605 144.414 -2.76289e+06 8.73604e+07 11.31 103010 143.648 -2.74843e+06 8.69394e+07 11.33 102419 142.888 -2.73404e+06 8.65203e+07 @@ -571,431 +571,431 @@ 11.39 100668 140.64 -2.69132e+06 8.52746e+07 11.41 100092 139.901 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3.18413e+07 + 17.73 41444.6 78.6944 -1.00455e+06 3.18036e+07 + 17.75 41421 78.6685 -1.00354e+06 3.17662e+07 + 17.77 41397.4 78.642 -1.00254e+06 3.17291e+07 + 17.79 41373.7 78.6148 -1.00155e+06 3.16921e+07 + 17.81 41350 78.5871 -1.00055e+06 3.16553e+07 + 17.83 41326.3 78.5587 -999566 3.16188e+07 + 17.85 41302.5 78.5297 -998584 3.15824e+07 + 17.87 41278.7 78.5001 -997606 3.15462e+07 + 17.89 41254.9 78.4699 -996634 3.15103e+07 + 17.91 41231 78.439 -995666 3.14745e+07 + 17.93 41207.1 78.4075 -994702 3.14389e+07 + 17.95 41183.1 78.3753 -993743 3.14036e+07 + 17.97 41159.1 78.3425 -992788 3.13684e+07 + 17.99 41135 78.309 -991838 3.13334e+07 + 18.01 41110.9 78.2749 -990892 3.12986e+07 + 18.03 41086.7 78.2401 -989950 3.12639e+07 + 18.05 41062.4 78.2046 -989013 3.12295e+07 + 18.07 41038.1 78.1685 -988079 3.11952e+07 + 18.09 41013.7 78.1317 -987150 3.11611e+07 + 18.11 40989.3 78.0943 -986225 3.11272e+07 + 18.13 40964.7 78.0561 -985303 3.10934e+07 + 18.15 40940.1 78.0173 -984386 3.10599e+07 + 18.17 40915.4 77.9778 -983472 3.10265e+07 + 18.19 40890.7 77.9376 -982563 3.09932e+07 + 18.21 40865.8 77.8967 -981656 3.09602e+07 + 18.23 40840.9 77.8551 -980754 3.09272e+07 + 18.25 40815.9 77.8128 -979855 3.08945e+07 + 18.27 40790.8 77.7698 -978960 3.08619e+07 + 18.29 40765.6 77.7262 -978069 3.08295e+07 + 18.31 40740.3 77.6818 -977181 3.07972e+07 + 18.33 40715 77.6367 -976296 3.07651e+07 + 18.35 40689.5 77.5909 -975415 3.07332e+07 + 18.37 40664 77.5444 -974537 3.07014e+07 + 18.39 40638.3 77.4972 -973662 3.06697e+07 + 18.41 40612.5 77.4493 -972791 3.06382e+07 + 18.43 40586.7 77.4006 -971923 3.06068e+07 + 18.45 40560.7 77.3513 -971058 3.05756e+07 + 18.47 40534.7 77.3012 -970197 3.05446e+07 + 18.49 40508.5 77.2504 -969338 3.05137e+07 + 18.51 40482.2 77.1989 -968483 3.04829e+07 + 18.53 40455.9 77.1466 -967630 3.04522e+07 + 18.55 40429.4 77.0936 -966781 3.04218e+07 + 18.57 40402.8 77.0399 -965935 3.03914e+07 + 18.59 40376.1 76.9855 -965091 3.03612e+07 + 18.61 40349.3 76.9304 -964251 3.03311e+07 + 18.63 40322.3 76.8745 -963413 3.03012e+07 + 18.65 40295.3 76.8179 -962579 3.02713e+07 + 18.67 40268.1 76.7605 -961747 3.02417e+07 + 18.69 40240.9 76.7025 -960917 3.02121e+07 + 18.71 40213.5 76.6437 -960091 3.01827e+07 + 18.73 40186 76.5841 -959267 3.01534e+07 + 18.75 40158.3 76.5238 -958446 3.01242e+07 + 18.77 40130.6 76.4628 -957628 3.00952e+07 + 18.79 40102.7 76.4011 -956813 3.00663e+07 + 18.81 40074.7 76.3386 -956000 3.00375e+07 + 18.83 40046.6 76.2754 -955189 3.00089e+07 + 18.85 40018.4 76.2115 -954381 2.99803e+07 + 18.87 39990.1 76.1468 -953576 2.99519e+07 + 18.89 39961.6 76.0814 -952773 2.99236e+07 + 18.91 39933 76.0152 -951973 2.98954e+07 + 18.93 39904.3 75.9483 -951175 2.98674e+07 + 18.95 39875.5 75.8807 -950380 2.98394e+07 + 18.97 39846.5 75.8124 -949587 2.98116e+07 + 18.99 39817.4 75.7433 -948796 2.97839e+07 + 19.01 39788.2 75.6734 -948008 2.97563e+07 + 19.03 39758.9 75.6029 -947222 2.97288e+07 + 19.05 39729.4 75.5316 -946439 2.97015e+07 + 19.07 39699.8 75.4596 -945658 2.96742e+07 + 19.09 39670.1 75.3868 -944879 2.96471e+07 + 19.11 39640.3 75.3134 -944102 2.96201e+07 + 19.13 39610.4 75.2391 -943328 2.95931e+07 + 19.15 39580.3 75.1642 -942556 2.95663e+07 + 19.17 39550.1 75.0885 -941786 2.95396e+07 + 19.19 39519.7 75.0121 -941019 2.9513e+07 + 19.21 39489.3 74.935 -940253 2.94865e+07 + 19.23 39458.7 74.8572 -939490 2.94602e+07 + 19.25 39428 74.7786 -938729 2.94339e+07 + 19.27 39397.1 74.6993 -937970 2.94077e+07 + 19.29 39366.2 74.6193 -937213 2.93816e+07 + 19.31 39335.1 74.5386 -936458 2.93557e+07 + 19.33 39303.9 74.4571 -935705 2.93298e+07 + 19.35 39272.5 74.375 -934954 2.9304e+07 + 19.37 39241.1 74.2921 -934206 2.92784e+07 + 19.39 39209.5 74.2085 -933459 2.92528e+07 + 19.41 39177.8 74.1242 -932714 2.92273e+07 + 19.43 39145.9 74.0392 -931972 2.9202e+07 + 19.45 39114 73.9534 -931231 2.91767e+07 + 19.47 39081.9 73.867 -930492 2.91515e+07 + 19.49 39049.7 73.7799 -929755 2.91264e+07 + 19.51 39017.3 73.692 -929021 2.91014e+07 + 19.53 38984.9 73.6035 -928288 2.90765e+07 + 19.55 38952.3 73.5142 -927557 2.90517e+07 + 19.57 38919.6 73.4243 -926827 2.9027e+07 + 19.59 38886.8 73.3337 -926100 2.90024e+07 + 19.61 38853.8 73.2423 -925375 2.89779e+07 + 19.63 38820.8 73.1503 -924651 2.89535e+07 + 19.65 38787.6 73.0576 -923929 2.89291e+07 + 19.67 38754.3 72.9642 -923209 2.89049e+07 + 19.69 38720.9 72.8702 -922491 2.88807e+07 + 19.71 38687.3 72.7754 -921774 2.88566e+07 + 19.73 38653.6 72.68 -921059 2.88326e+07 + 19.75 38619.9 72.5839 -920346 2.88087e+07 + 19.77 38586 72.4871 -919635 2.87849e+07 + 19.79 38551.9 72.3896 -918925 2.87612e+07 + 19.81 38517.8 72.2915 -918217 2.87375e+07 + 19.83 38483.5 72.1927 -917511 2.8714e+07 + 19.85 38449.2 72.0933 -916806 2.86905e+07 + 19.87 38414.7 71.9931 -916103 2.86671e+07 + 19.89 38380.1 71.8924 -915402 2.86437e+07 + 19.91 38345.4 71.7909 -914702 2.86205e+07 + 19.93 38310.5 71.6889 -914003 2.85973e+07 + 19.95 38275.6 71.5861 -913307 2.85743e+07 + 19.97 38240.5 71.4827 -912611 2.85512e+07 + 19.99 38205.3 71.3787 -911918 2.85283e+07 diff --git a/tests/integrate/186_PW_SKG_10D10S/INPUT b/tests/integrate/186_PW_SKG_10D10S/INPUT index 6cf251fd0c..4ea5e4e51b 100644 --- a/tests/integrate/186_PW_SKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SKG_10D10S/INPUT @@ -35,7 +35,6 @@ mixing_type broyden mixing_beta 0.4 cal_cond 1 -cond_nche 18 cond_fwhm 8 cond_wcut 20 cond_dw 0.02 diff --git a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt index 9e2389ce5d..0ead1271df 100644 --- a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 515796 765.11 -1.00552e+07 2.68503e+08 - 0.03 515792 765.104 -1.00552e+07 2.68503e+08 - 0.05 515785 765.092 -1.00552e+07 2.68503e+08 - 0.07 515775 765.073 -1.00551e+07 2.68503e+08 - 0.09 515761 765.049 -1.0055e+07 2.68503e+08 - 0.11 515744 765.019 -1.00549e+07 2.68503e+08 - 0.13 515723 764.983 -1.00548e+07 2.68503e+08 - 0.15 515699 764.94 -1.00547e+07 2.68503e+08 - 0.17 515671 764.892 -1.00545e+07 2.68503e+08 - 0.19 515639 764.838 -1.00544e+07 2.68503e+08 - 0.21 515605 764.777 -1.00542e+07 2.68503e+08 - 0.23 515566 764.711 -1.00539e+07 2.68503e+08 - 0.25 515525 764.638 -1.00537e+07 2.68503e+08 - 0.27 515479 764.559 -1.00535e+07 2.68502e+08 - 0.29 515431 764.475 -1.00532e+07 2.68502e+08 - 0.31 515379 764.384 -1.00529e+07 2.68502e+08 - 0.33 515323 764.287 -1.00526e+07 2.68502e+08 - 0.35 515264 764.184 -1.00522e+07 2.68502e+08 - 0.37 515201 764.076 -1.00519e+07 2.68501e+08 - 0.39 515135 763.961 -1.00515e+07 2.68501e+08 - 0.41 515065 763.839 -1.00511e+07 2.68501e+08 - 0.43 514992 763.712 -1.00507e+07 2.685e+08 - 0.45 514916 763.579 -1.00503e+07 2.685e+08 - 0.47 514836 763.44 -1.00498e+07 2.685e+08 - 0.49 514752 763.295 -1.00494e+07 2.68499e+08 - 0.51 514665 763.143 -1.00489e+07 2.68499e+08 - 0.53 514575 762.986 -1.00483e+07 2.68498e+08 - 0.55 514481 762.822 -1.00478e+07 2.68498e+08 - 0.57 514383 762.653 -1.00472e+07 2.68497e+08 - 0.59 514283 762.477 -1.00467e+07 2.68496e+08 - 0.61 514178 762.295 -1.00461e+07 2.68496e+08 - 0.63 514070 762.107 -1.00455e+07 2.68495e+08 - 0.65 513959 761.913 -1.00448e+07 2.68494e+08 - 0.67 513844 761.713 -1.00442e+07 2.68493e+08 - 0.69 513726 761.507 -1.00435e+07 2.68492e+08 - 0.71 513604 761.295 -1.00428e+07 2.68491e+08 - 0.73 513479 761.076 -1.0042e+07 2.6849e+08 - 0.75 513350 760.852 -1.00413e+07 2.68488e+08 - 0.77 513217 760.621 -1.00405e+07 2.68487e+08 - 0.79 513082 760.385 -1.00397e+07 2.68486e+08 - 0.81 512942 760.142 -1.00389e+07 2.68484e+08 - 0.83 512800 759.893 -1.00381e+07 2.68482e+08 - 0.85 512653 759.638 -1.00372e+07 2.68481e+08 - 0.87 512504 759.377 -1.00363e+07 2.68479e+08 - 0.89 512350 759.11 -1.00354e+07 2.68477e+08 - 0.91 512194 758.836 -1.00345e+07 2.68475e+08 - 0.93 512033 758.556 -1.00336e+07 2.68473e+08 - 0.95 511870 758.271 -1.00326e+07 2.6847e+08 - 0.97 511703 757.979 -1.00316e+07 2.68468e+08 - 0.99 511532 757.681 -1.00306e+07 2.68465e+08 - 1.01 511358 757.377 -1.00295e+07 2.68462e+08 - 1.03 511180 757.066 -1.00285e+07 2.68459e+08 - 1.05 510999 756.75 -1.00274e+07 2.68456e+08 - 1.07 510814 756.427 -1.00262e+07 2.68453e+08 - 1.09 510626 756.098 -1.00251e+07 2.6845e+08 - 1.11 510434 755.764 -1.00239e+07 2.68446e+08 - 1.13 510239 755.422 -1.00227e+07 2.68442e+08 - 1.15 510041 755.075 -1.00215e+07 2.68438e+08 - 1.17 509838 754.721 -1.00203e+07 2.68434e+08 - 1.19 509633 754.362 -1.0019e+07 2.6843e+08 - 1.21 509424 753.996 -1.00177e+07 2.68425e+08 - 1.23 509211 753.624 -1.00164e+07 2.6842e+08 - 1.25 508995 753.245 -1.00151e+07 2.68415e+08 - 1.27 508775 752.861 -1.00137e+07 2.6841e+08 - 1.29 508552 752.47 -1.00123e+07 2.68404e+08 - 1.31 508325 752.073 -1.00109e+07 2.68399e+08 - 1.33 508095 751.67 -1.00094e+07 2.68393e+08 - 1.35 507862 751.261 -1.0008e+07 2.68386e+08 - 1.37 507624 750.845 -1.00065e+07 2.6838e+08 - 1.39 507384 750.423 -1.00049e+07 2.68373e+08 - 1.41 507140 749.995 -1.00034e+07 2.68366e+08 - 1.43 506892 749.561 -1.00018e+07 2.68359e+08 - 1.45 506641 749.12 -1.00002e+07 2.68351e+08 - 1.47 506386 748.673 -9.99852e+06 2.68343e+08 - 1.49 506128 748.22 -9.99685e+06 2.68335e+08 - 1.51 505866 747.761 -9.99515e+06 2.68326e+08 - 1.53 505601 747.295 -9.99342e+06 2.68317e+08 - 1.55 505332 746.823 -9.99166e+06 2.68308e+08 - 1.57 505060 746.345 -9.98987e+06 2.68299e+08 - 1.59 504784 745.861 -9.98805e+06 2.68289e+08 - 1.61 504505 745.37 -9.9862e+06 2.68278e+08 - 1.63 504222 744.873 -9.98432e+06 2.68268e+08 - 1.65 503936 744.37 -9.98241e+06 2.68257e+08 - 1.67 503646 743.86 -9.98047e+06 2.68245e+08 - 1.69 503353 743.344 -9.9785e+06 2.68233e+08 - 1.71 503056 742.822 -9.9765e+06 2.68221e+08 - 1.73 502756 742.294 -9.97446e+06 2.68209e+08 - 1.75 502452 741.759 -9.97239e+06 2.68195e+08 - 1.77 502144 741.218 -9.97029e+06 2.68182e+08 - 1.79 501834 740.67 -9.96816e+06 2.68168e+08 - 1.81 501519 740.117 -9.966e+06 2.68154e+08 - 1.83 501201 739.556 -9.9638e+06 2.68139e+08 - 1.85 500880 738.99 -9.96157e+06 2.68123e+08 - 1.87 500555 738.417 -9.9593e+06 2.68108e+08 - 1.89 500226 737.838 -9.957e+06 2.68091e+08 - 1.91 499895 737.253 -9.95467e+06 2.68075e+08 - 1.93 499559 736.661 -9.9523e+06 2.68057e+08 - 1.95 499220 736.063 -9.9499e+06 2.6804e+08 - 1.97 498878 735.458 -9.94746e+06 2.68021e+08 - 1.99 498532 734.847 -9.94499e+06 2.68002e+08 - 2.01 498182 734.23 -9.94248e+06 2.67983e+08 - 2.03 497829 733.607 -9.93994e+06 2.67963e+08 - 2.05 497472 732.977 -9.93736e+06 2.67942e+08 - 2.07 497112 732.34 -9.93474e+06 2.67921e+08 - 2.09 496749 731.698 -9.93209e+06 2.679e+08 - 2.11 496382 731.048 -9.9294e+06 2.67877e+08 - 2.13 496011 730.393 -9.92667e+06 2.67854e+08 - 2.15 495637 729.731 -9.9239e+06 2.67831e+08 - 2.17 495259 729.063 -9.9211e+06 2.67807e+08 - 2.19 494878 728.388 -9.91825e+06 2.67782e+08 - 2.21 494493 727.707 -9.91537e+06 2.67756e+08 - 2.23 494105 727.02 -9.91245e+06 2.6773e+08 - 2.25 493713 726.326 -9.90949e+06 2.67704e+08 - 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-1.0394e+06 3.19788e+07 + 17.71 43093.1 73.1153 -1.03807e+06 3.19325e+07 + 17.73 43059.2 73.0948 -1.03674e+06 3.18863e+07 + 17.75 43025.3 73.0733 -1.03542e+06 3.18404e+07 + 17.77 42991.4 73.051 -1.03411e+06 3.17945e+07 + 17.79 42957.5 73.0278 -1.0328e+06 3.17489e+07 + 17.81 42923.5 73.0038 -1.03149e+06 3.17034e+07 + 17.83 42889.5 72.9788 -1.03019e+06 3.1658e+07 + 17.85 42855.5 72.9529 -1.02889e+06 3.16128e+07 + 17.87 42821.5 72.9261 -1.02759e+06 3.15677e+07 + 17.89 42787.4 72.8985 -1.0263e+06 3.15228e+07 + 17.91 42753.4 72.8699 -1.02502e+06 3.14781e+07 + 17.93 42719.2 72.8404 -1.02374e+06 3.14335e+07 + 17.95 42685.1 72.8101 -1.02246e+06 3.13891e+07 + 17.97 42650.8 72.7788 -1.02119e+06 3.13448e+07 + 17.99 42616.6 72.7467 -1.01992e+06 3.13007e+07 + 18.01 42582.3 72.7137 -1.01866e+06 3.12567e+07 + 18.03 42548 72.6797 -1.0174e+06 3.12128e+07 + 18.05 42513.6 72.6449 -1.01614e+06 3.11691e+07 + 18.07 42479.1 72.6092 -1.01489e+06 3.11256e+07 + 18.09 42444.6 72.5726 -1.01364e+06 3.10822e+07 + 18.11 42410.1 72.5351 -1.0124e+06 3.1039e+07 + 18.13 42375.5 72.4967 -1.01116e+06 3.09959e+07 + 18.15 42340.8 72.4574 -1.00992e+06 3.09529e+07 + 18.17 42306.1 72.4172 -1.00869e+06 3.09101e+07 + 18.19 42271.3 72.3762 -1.00746e+06 3.08675e+07 + 18.21 42236.5 72.3343 -1.00624e+06 3.0825e+07 + 18.23 42201.6 72.2914 -1.00502e+06 3.07826e+07 + 18.25 42166.7 72.2477 -1.0038e+06 3.07404e+07 + 18.27 42131.7 72.2032 -1.00259e+06 3.06983e+07 + 18.29 42096.6 72.1577 -1.00138e+06 3.06564e+07 + 18.31 42061.4 72.1114 -1.00018e+06 3.06147e+07 + 18.33 42026.2 72.0642 -998981 3.0573e+07 + 18.35 41990.9 72.0161 -997785 3.05316e+07 + 18.37 41955.6 71.9672 -996593 3.04902e+07 + 18.39 41920.2 71.9174 -995405 3.04491e+07 + 18.41 41884.7 71.8668 -994220 3.0408e+07 + 18.43 41849.1 71.8153 -993040 3.03671e+07 + 18.45 41813.5 71.7629 -991863 3.03264e+07 + 18.47 41777.8 71.7097 -990691 3.02858e+07 + 18.49 41742 71.6557 -989522 3.02454e+07 + 18.51 41706.2 71.6008 -988357 3.02051e+07 + 18.53 41670.2 71.545 -987196 3.0165e+07 + 18.55 41634.3 71.4884 -986039 3.0125e+07 + 18.57 41598.2 71.431 -984886 3.00852e+07 + 18.59 41562.1 71.3728 -983736 3.00455e+07 + 18.61 41525.8 71.3137 -982591 3.00059e+07 + 18.63 41489.6 71.2538 -981449 2.99666e+07 + 18.65 41453.2 71.1931 -980311 2.99273e+07 + 18.67 41416.8 71.1316 -979177 2.98882e+07 + 18.69 41380.2 71.0693 -978047 2.98493e+07 + 18.71 41343.7 71.0062 -976921 2.98106e+07 + 18.73 41307 70.9422 -975799 2.97719e+07 + 18.75 41270.3 70.8775 -974681 2.97335e+07 + 18.77 41233.4 70.812 -973567 2.96952e+07 + 18.79 41196.6 70.7457 -972456 2.9657e+07 + 18.81 41159.6 70.6786 -971350 2.9619e+07 + 18.83 41122.6 70.6107 -970247 2.95812e+07 + 18.85 41085.4 70.5421 -969149 2.95435e+07 + 18.87 41048.3 70.4727 -968054 2.9506e+07 + 18.89 41011 70.4025 -966963 2.94686e+07 + 18.91 40973.7 70.3316 -965877 2.94314e+07 + 18.93 40936.3 70.2599 -964794 2.93944e+07 + 18.95 40898.8 70.1875 -963715 2.93575e+07 + 18.97 40861.2 70.1144 -962640 2.93207e+07 + 18.99 40823.6 70.0405 -961570 2.92842e+07 + 19.01 40785.9 69.9658 -960503 2.92478e+07 + 19.03 40748.1 69.8905 -959441 2.92115e+07 + 19.05 40710.3 69.8144 -958382 2.91755e+07 + 19.07 40672.4 69.7376 -957327 2.91395e+07 + 19.09 40634.4 69.6601 -956277 2.91038e+07 + 19.11 40596.3 69.5819 -955231 2.90682e+07 + 19.13 40558.2 69.503 -954188 2.90328e+07 + 19.15 40520 69.4233 -953150 2.89975e+07 + 19.17 40481.8 69.3431 -952116 2.89625e+07 + 19.19 40443.5 69.2621 -951086 2.89275e+07 + 19.21 40405.1 69.1804 -950060 2.88928e+07 + 19.23 40366.6 69.0981 -949039 2.88582e+07 + 19.25 40328.1 69.0151 -948021 2.88238e+07 + 19.27 40289.5 68.9315 -947008 2.87896e+07 + 19.29 40250.9 68.8472 -945999 2.87555e+07 + 19.31 40212.1 68.7623 -944994 2.87216e+07 + 19.33 40173.4 68.6767 -943993 2.86879e+07 + 19.35 40134.5 68.5905 -942997 2.86543e+07 + 19.37 40095.6 68.5036 -942004 2.86209e+07 + 19.39 40056.7 68.4162 -941016 2.85877e+07 + 19.41 40017.6 68.3281 -940033 2.85547e+07 + 19.43 39978.6 68.2394 -939053 2.85218e+07 + 19.45 39939.4 68.1501 -938078 2.84891e+07 + 19.47 39900.2 68.0602 -937107 2.84566e+07 + 19.49 39861 67.9698 -936140 2.84243e+07 + 19.51 39821.7 67.8787 -935178 2.83921e+07 + 19.53 39782.3 67.787 -934219 2.83602e+07 + 19.55 39742.9 67.6948 -933266 2.83284e+07 + 19.57 39703.4 67.602 -932316 2.82968e+07 + 19.59 39663.9 67.5087 -931371 2.82653e+07 + 19.61 39624.4 67.4148 -930430 2.82341e+07 + 19.63 39584.7 67.3203 -929494 2.8203e+07 + 19.65 39545.1 67.2254 -928561 2.81721e+07 + 19.67 39505.3 67.1298 -927634 2.81413e+07 + 19.69 39465.6 67.0338 -926710 2.81108e+07 + 19.71 39425.8 66.9372 -925791 2.80804e+07 + 19.73 39385.9 66.8401 -924876 2.80503e+07 + 19.75 39346 66.7425 -923966 2.80203e+07 + 19.77 39306 66.6444 -923060 2.79905e+07 + 19.79 39266 66.5458 -922159 2.79608e+07 + 19.81 39226 66.4467 -921262 2.79314e+07 + 19.83 39185.9 66.3471 -920369 2.79021e+07 + 19.85 39145.8 66.247 -919480 2.78731e+07 + 19.87 39105.6 66.1465 -918596 2.78442e+07 + 19.89 39065.4 66.0455 -917717 2.78155e+07 + 19.91 39025.2 65.944 -916842 2.77869e+07 + 19.93 38984.9 65.8421 -915971 2.77586e+07 + 19.95 38944.6 65.7397 -915105 2.77304e+07 + 19.97 38904.3 65.6369 -914243 2.77025e+07 + 19.99 38863.9 65.5337 -913385 2.76747e+07 diff --git a/tests/integrate/186_PW_SKG_ALL/INPUT b/tests/integrate/186_PW_SKG_ALL/INPUT index 5b564e1427..ca3ceb016d 100644 --- a/tests/integrate/186_PW_SKG_ALL/INPUT +++ b/tests/integrate/186_PW_SKG_ALL/INPUT @@ -34,7 +34,6 @@ mixing_type broyden mixing_beta 0.4 cal_cond 1 -cond_nche 18 cond_fwhm 16 cond_wcut 20 cond_dw 0.02 diff --git a/tests/integrate/186_PW_SKG_ALL/refOnsager.txt b/tests/integrate/186_PW_SKG_ALL/refOnsager.txt index 4490538d92..cc77853105 100644 --- a/tests/integrate/186_PW_SKG_ALL/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_ALL/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 216803 254.989 -5.42651e+06 1.59979e+08 - 0.03 216802 254.988 -5.42648e+06 1.59978e+08 - 0.05 216800 254.986 -5.42643e+06 1.59977e+08 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61.0515 -1.25216e+06 3.70178e+07 + 18.31 50102.1 60.943 -1.24996e+06 3.69575e+07 + 18.33 50006.4 60.8349 -1.24776e+06 3.68974e+07 + 18.35 49911.1 60.7271 -1.24558e+06 3.68375e+07 + 18.37 49816.1 60.6197 -1.24341e+06 3.67779e+07 + 18.39 49721.4 60.5126 -1.24124e+06 3.67186e+07 + 18.41 49627 60.4058 -1.23908e+06 3.66595e+07 + 18.43 49532.9 60.2994 -1.23693e+06 3.66007e+07 + 18.45 49439.2 60.1933 -1.23479e+06 3.65421e+07 + 18.47 49345.7 60.0876 -1.23265e+06 3.64838e+07 + 18.49 49252.6 59.9822 -1.23053e+06 3.64258e+07 + 18.51 49159.8 59.8772 -1.22841e+06 3.63679e+07 + 18.53 49067.2 59.7725 -1.2263e+06 3.63104e+07 + 18.55 48975 59.6681 -1.2242e+06 3.62531e+07 + 18.57 48883.1 59.5641 -1.22211e+06 3.6196e+07 + 18.59 48791.5 59.4604 -1.22002e+06 3.61392e+07 + 18.61 48700.2 59.357 -1.21794e+06 3.60826e+07 + 18.63 48609.2 59.254 -1.21587e+06 3.60263e+07 + 18.65 48518.5 59.1513 -1.21381e+06 3.59702e+07 + 18.67 48428 59.0489 -1.21176e+06 3.59143e+07 + 18.69 48337.9 58.9468 -1.20971e+06 3.58587e+07 + 18.71 48248.1 58.8451 -1.20768e+06 3.58034e+07 + 18.73 48158.6 58.7437 -1.20565e+06 3.57482e+07 + 18.75 48069.3 58.6426 -1.20363e+06 3.56934e+07 + 18.77 47980.4 58.5419 -1.20161e+06 3.56387e+07 + 18.79 47891.8 58.4414 -1.1996e+06 3.55843e+07 + 18.81 47803.4 58.3413 -1.19761e+06 3.55301e+07 + 18.83 47715.3 58.2415 -1.19561e+06 3.54762e+07 + 18.85 47627.5 58.142 -1.19363e+06 3.54225e+07 + 18.87 47540 58.0428 -1.19166e+06 3.5369e+07 + 18.89 47452.8 57.9439 -1.18969e+06 3.53157e+07 + 18.91 47365.9 57.8454 -1.18773e+06 3.52627e+07 + 18.93 47279.3 57.7471 -1.18577e+06 3.52099e+07 + 18.95 47192.9 57.6492 -1.18383e+06 3.51574e+07 + 18.97 47106.8 57.5516 -1.18189e+06 3.5105e+07 + 18.99 47021 57.4542 -1.17996e+06 3.50529e+07 + 19.01 46935.5 57.3572 -1.17803e+06 3.5001e+07 + 19.03 46850.2 57.2605 -1.17612e+06 3.49494e+07 + 19.05 46765.3 57.1641 -1.17421e+06 3.4898e+07 + 19.07 46680.6 57.068 -1.17231e+06 3.48467e+07 + 19.09 46596.1 56.9722 -1.17041e+06 3.47957e+07 + 19.11 46512 56.8766 -1.16852e+06 3.4745e+07 + 19.13 46428.1 56.7814 -1.16664e+06 3.46944e+07 + 19.15 46344.5 56.6865 -1.16477e+06 3.46441e+07 + 19.17 46261.1 56.5918 -1.1629e+06 3.4594e+07 + 19.19 46178.1 56.4975 -1.16104e+06 3.4544e+07 + 19.21 46095.3 56.4034 -1.15919e+06 3.44944e+07 + 19.23 46012.7 56.3097 -1.15735e+06 3.44449e+07 + 19.25 45930.4 56.2162 -1.15551e+06 3.43956e+07 + 19.27 45848.4 56.123 -1.15368e+06 3.43466e+07 + 19.29 45766.7 56.0301 -1.15185e+06 3.42977e+07 + 19.31 45685.2 55.9375 -1.15004e+06 3.42491e+07 + 19.33 45603.9 55.8451 -1.14823e+06 3.42006e+07 + 19.35 45523 55.7531 -1.14642e+06 3.41524e+07 + 19.37 45442.2 55.6613 -1.14462e+06 3.41044e+07 + 19.39 45361.8 55.5698 -1.14283e+06 3.40566e+07 + 19.41 45281.6 55.4786 -1.14105e+06 3.4009e+07 + 19.43 45201.6 55.3876 -1.13927e+06 3.39616e+07 + 19.45 45121.9 55.2969 -1.1375e+06 3.39144e+07 + 19.47 45042.4 55.2065 -1.13574e+06 3.38674e+07 + 19.49 44963.2 55.1164 -1.13398e+06 3.38206e+07 + 19.51 44884.3 55.0265 -1.13223e+06 3.3774e+07 + 19.53 44805.6 54.9369 -1.13049e+06 3.37276e+07 + 19.55 44727.1 54.8476 -1.12875e+06 3.36814e+07 + 19.57 44648.9 54.7585 -1.12702e+06 3.36354e+07 + 19.59 44570.9 54.6697 -1.12529e+06 3.35895e+07 + 19.61 44493.2 54.5812 -1.12357e+06 3.35439e+07 + 19.63 44415.7 54.4929 -1.12186e+06 3.34985e+07 + 19.65 44338.4 54.4049 -1.12016e+06 3.34532e+07 + 19.67 44261.4 54.3172 -1.11846e+06 3.34082e+07 + 19.69 44184.7 54.2297 -1.11676e+06 3.33633e+07 + 19.71 44108.1 54.1424 -1.11507e+06 3.33187e+07 + 19.73 44031.8 54.0555 -1.11339e+06 3.32742e+07 + 19.75 43955.8 53.9687 -1.11172e+06 3.32299e+07 + 19.77 43879.9 53.8823 -1.11005e+06 3.31858e+07 + 19.79 43804.3 53.796 -1.10839e+06 3.31418e+07 + 19.81 43729 53.7101 -1.10673e+06 3.30981e+07 + 19.83 43653.8 53.6243 -1.10508e+06 3.30545e+07 + 19.85 43578.9 53.5388 -1.10343e+06 3.30111e+07 + 19.87 43504.3 53.4536 -1.10179e+06 3.29679e+07 + 19.89 43429.8 53.3686 -1.10016e+06 3.29249e+07 + 19.91 43355.6 53.2839 -1.09853e+06 3.28821e+07 + 19.93 43281.6 53.1994 -1.09691e+06 3.28394e+07 + 19.95 43207.8 53.1151 -1.0953e+06 3.27969e+07 + 19.97 43134.2 53.0311 -1.09369e+06 3.27546e+07 + 19.99 43060.9 52.9473 -1.09208e+06 3.27124e+07 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/INPUT b/tests/integrate/186_PW_SNLKG_10D10S/INPUT index 87e71a80a1..a129869945 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/INPUT +++ b/tests/integrate/186_PW_SNLKG_10D10S/INPUT @@ -36,7 +36,6 @@ mixing_type broyden mixing_beta 0.4 cal_cond 1 -cond_nche 36 cond_fwhm 8 cond_wcut 20 cond_dw 0.02 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt index be2cefd8d1..7dd622df19 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 361070 570.925 -7.27589e+06 2.00701e+08 - 0.03 361067 570.918 -7.27584e+06 2.007e+08 - 0.05 361060 570.904 -7.27575e+06 2.00697e+08 - 0.07 361050 570.883 -7.27561e+06 2.00694e+08 - 0.09 361037 570.855 -7.27542e+06 2.00689e+08 - 0.11 361021 570.82 -7.27518e+06 2.00682e+08 - 0.13 361002 570.778 -7.2749e+06 2.00675e+08 - 0.15 360979 570.729 -7.27458e+06 2.00666e+08 - 0.17 360953 570.673 -7.2742e+06 2.00657e+08 - 0.19 360924 570.609 -7.27378e+06 2.00646e+08 - 0.21 360891 570.539 -7.27331e+06 2.00633e+08 - 0.23 360855 570.462 -7.2728e+06 2.0062e+08 - 0.25 360816 570.378 -7.27224e+06 2.00605e+08 - 0.27 360774 570.286 -7.27163e+06 2.00589e+08 - 0.29 360729 570.188 -7.27097e+06 2.00572e+08 - 0.31 360680 570.083 -7.27027e+06 2.00553e+08 - 0.33 360628 569.971 -7.26952e+06 2.00533e+08 - 0.35 360573 569.851 -7.26873e+06 2.00512e+08 - 0.37 360514 569.725 -7.26788e+06 2.0049e+08 - 0.39 360453 569.592 -7.26699e+06 2.00467e+08 - 0.41 360388 569.452 -7.26606e+06 2.00442e+08 - 0.43 360320 569.305 -7.26508e+06 2.00416e+08 - 0.45 360248 569.151 -7.26404e+06 2.00389e+08 - 0.47 360174 568.99 -7.26297e+06 2.00361e+08 - 0.49 360096 568.822 -7.26184e+06 2.00331e+08 - 0.51 360015 568.647 -7.26067e+06 2.003e+08 - 0.53 359930 568.465 -7.25945e+06 2.00268e+08 - 0.55 359843 568.276 -7.25819e+06 2.00235e+08 - 0.57 359752 568.081 -7.25688e+06 2.00201e+08 - 0.59 359658 567.878 -7.25552e+06 2.00165e+08 - 0.61 359561 567.669 -7.25411e+06 2.00128e+08 - 0.63 359460 567.452 -7.25265e+06 2.00089e+08 - 0.65 359357 567.229 -7.25115e+06 2.0005e+08 - 0.67 359250 566.999 -7.2496e+06 2.00009e+08 - 0.69 359140 566.762 -7.24801e+06 1.99967e+08 - 0.71 359026 566.518 -7.24637e+06 1.99924e+08 - 0.73 358910 566.268 -7.24468e+06 1.99879e+08 - 0.75 358790 566.01 -7.24294e+06 1.99834e+08 - 0.77 358667 565.746 -7.24115e+06 1.99787e+08 - 0.79 358541 565.475 -7.23932e+06 1.99739e+08 - 0.81 358411 565.197 -7.23744e+06 1.99689e+08 - 0.83 358279 564.912 -7.23552e+06 1.99638e+08 - 0.85 358143 564.621 -7.23354e+06 1.99586e+08 - 0.87 358004 564.323 -7.23152e+06 1.99533e+08 - 0.89 357862 564.018 -7.22945e+06 1.99479e+08 - 0.91 357716 563.706 -7.22733e+06 1.99423e+08 - 0.93 357568 563.388 -7.22517e+06 1.99366e+08 - 0.95 357416 563.063 -7.22295e+06 1.99308e+08 - 0.97 357261 562.731 -7.22069e+06 1.99248e+08 - 0.99 357103 562.393 -7.21839e+06 1.99188e+08 - 1.01 356941 562.048 -7.21603e+06 1.99126e+08 - 1.03 356777 561.696 -7.21363e+06 1.99062e+08 - 1.05 356609 561.338 -7.21118e+06 1.98998e+08 - 1.07 356438 560.973 -7.20868e+06 1.98932e+08 - 1.09 356264 560.601 -7.20613e+06 1.98865e+08 - 1.11 356087 560.223 -7.20354e+06 1.98797e+08 - 1.13 355907 559.838 -7.20089e+06 1.98727e+08 - 1.15 355723 559.447 -7.1982e+06 1.98656e+08 - 1.17 355537 559.05 -7.19546e+06 1.98584e+08 - 1.19 355347 558.645 -7.19268e+06 1.98511e+08 - 1.21 355154 558.235 -7.18984e+06 1.98436e+08 - 1.23 354958 557.817 -7.18696e+06 1.9836e+08 - 1.25 354758 557.394 -7.18402e+06 1.98283e+08 - 1.27 354556 556.964 -7.18104e+06 1.98205e+08 - 1.29 354350 556.527 -7.17802e+06 1.98125e+08 - 1.31 354142 556.084 -7.17494e+06 1.98044e+08 - 1.33 353930 555.635 -7.17181e+06 1.97962e+08 - 1.35 353715 555.179 -7.16864e+06 1.97878e+08 - 1.37 353497 554.717 -7.16542e+06 1.97794e+08 - 1.39 353276 554.249 -7.16215e+06 1.97708e+08 - 1.41 353051 553.774 -7.15883e+06 1.9762e+08 - 1.43 352824 553.293 -7.15546e+06 1.97532e+08 - 1.45 352593 552.806 -7.15204e+06 1.97442e+08 - 1.47 352360 552.312 -7.14858e+06 1.9735e+08 - 1.49 352123 551.813 -7.14507e+06 1.97258e+08 - 1.51 351883 551.307 -7.1415e+06 1.97164e+08 - 1.53 351640 550.795 -7.13789e+06 1.97069e+08 - 1.55 351394 550.277 -7.13423e+06 1.96973e+08 - 1.57 351145 549.753 -7.13052e+06 1.96875e+08 - 1.59 350893 549.222 -7.12676e+06 1.96776e+08 - 1.61 350638 548.686 -7.12295e+06 1.96676e+08 - 1.63 350379 548.143 -7.1191e+06 1.96575e+08 - 1.65 350118 547.594 -7.11519e+06 1.96472e+08 - 1.67 349854 547.04 -7.11124e+06 1.96368e+08 - 1.69 349586 546.479 -7.10723e+06 1.96262e+08 - 1.71 349316 545.913 -7.10318e+06 1.96156e+08 - 1.73 349042 545.34 -7.09908e+06 1.96048e+08 - 1.75 348765 544.762 -7.09492e+06 1.95938e+08 - 1.77 348486 544.177 -7.09072e+06 1.95828e+08 - 1.79 348203 543.587 -7.08647e+06 1.95716e+08 - 1.81 347917 542.991 -7.08217e+06 1.95603e+08 - 1.83 347629 542.389 -7.07782e+06 1.95488e+08 - 1.85 347337 541.782 -7.07342e+06 1.95373e+08 - 1.87 347042 541.168 -7.06897e+06 1.95255e+08 - 1.89 346744 540.549 -7.06447e+06 1.95137e+08 - 1.91 346444 539.924 -7.05992e+06 1.95017e+08 - 1.93 346140 539.294 -7.05532e+06 1.94896e+08 - 1.95 345833 538.658 -7.05067e+06 1.94774e+08 - 1.97 345523 538.016 -7.04598e+06 1.9465e+08 - 1.99 345211 537.368 -7.04123e+06 1.94525e+08 - 2.01 344895 536.715 -7.03643e+06 1.94399e+08 - 2.03 344576 536.057 -7.03158e+06 1.94272e+08 - 2.05 344255 535.393 -7.02668e+06 1.94143e+08 - 2.07 343930 534.723 -7.02173e+06 1.94013e+08 - 2.09 343603 534.048 -7.01673e+06 1.93881e+08 - 2.11 343272 533.368 -7.01168e+06 1.93748e+08 - 2.13 342939 532.682 -7.00659e+06 1.93614e+08 - 2.15 342602 531.991 -7.00144e+06 1.93479e+08 - 2.17 342263 531.294 -6.99624e+06 1.93342e+08 - 2.19 341921 530.593 -6.99099e+06 1.93204e+08 - 2.21 341576 529.885 -6.98569e+06 1.93064e+08 - 2.23 341228 529.173 -6.98033e+06 1.92923e+08 - 2.25 340877 528.455 -6.97493e+06 1.92781e+08 - 2.27 340523 527.733 -6.96948e+06 1.92638e+08 - 2.29 340166 527.005 -6.96398e+06 1.92493e+08 - 2.31 339807 526.272 -6.95843e+06 1.92347e+08 - 2.33 339444 525.533 -6.95282e+06 1.92199e+08 - 2.35 339079 524.79 -6.94717e+06 1.92051e+08 - 2.37 338711 524.042 -6.94146e+06 1.91901e+08 - 2.39 338340 523.289 -6.93571e+06 1.91749e+08 - 2.41 337966 522.53 -6.9299e+06 1.91596e+08 - 2.43 337589 521.767 -6.92404e+06 1.91442e+08 - 2.45 337209 520.999 -6.91813e+06 1.91287e+08 - 2.47 336827 520.226 -6.91217e+06 1.9113e+08 - 2.49 336442 519.448 -6.90616e+06 1.90972e+08 - 2.51 336054 518.666 -6.9001e+06 1.90813e+08 - 2.53 335663 517.878 -6.89399e+06 1.90652e+08 - 2.55 335269 517.086 -6.88783e+06 1.9049e+08 - 2.57 334873 516.289 -6.88161e+06 1.90326e+08 - 2.59 334473 515.488 -6.87535e+06 1.90161e+08 - 2.61 334071 514.681 -6.86903e+06 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63.9382 -1.30762e+06 4.40694e+07 + 19.49 45027.7 63.9594 -1.30832e+06 4.40733e+07 + 19.51 45073.5 63.9801 -1.30901e+06 4.40771e+07 + 19.53 45119.1 64.0002 -1.30971e+06 4.40807e+07 + 19.55 45164.5 64.0197 -1.31039e+06 4.40842e+07 + 19.57 45209.6 64.0387 -1.31107e+06 4.40876e+07 + 19.59 45254.6 64.0572 -1.31175e+06 4.40908e+07 + 19.61 45299.3 64.075 -1.31242e+06 4.40939e+07 + 19.63 45343.8 64.0923 -1.31309e+06 4.40968e+07 + 19.65 45388.1 64.1091 -1.31375e+06 4.40996e+07 + 19.67 45432.2 64.1252 -1.31441e+06 4.41022e+07 + 19.69 45476 64.1409 -1.31506e+06 4.41047e+07 + 19.71 45519.6 64.1559 -1.31571e+06 4.41071e+07 + 19.73 45563 64.1704 -1.31635e+06 4.41093e+07 + 19.75 45606.1 64.1844 -1.31698e+06 4.41114e+07 + 19.77 45649 64.1978 -1.31761e+06 4.41133e+07 + 19.79 45691.6 64.2106 -1.31824e+06 4.4115e+07 + 19.81 45733.9 64.2229 -1.31886e+06 4.41166e+07 + 19.83 45776 64.2346 -1.31947e+06 4.41181e+07 + 19.85 45817.9 64.2458 -1.32008e+06 4.41193e+07 + 19.87 45859.4 64.2564 -1.32068e+06 4.41205e+07 + 19.89 45900.7 64.2664 -1.32127e+06 4.41214e+07 + 19.91 45941.7 64.2759 -1.32186e+06 4.41223e+07 + 19.93 45982.5 64.2848 -1.32244e+06 4.41229e+07 + 19.95 46023 64.2932 -1.32302e+06 4.41234e+07 + 19.97 46063.1 64.3011 -1.32359e+06 4.41237e+07 + 19.99 46103 64.3083 -1.32415e+06 4.41239e+07 From dbb28dcbbfe5c6f50a41dd3352e08af2bfde8fa1 Mon Sep 17 00:00:00 2001 From: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Date: Sat, 4 Nov 2023 21:38:54 +0800 Subject: [PATCH 2/2] Feature: add initsto_ecut (#3149) * Feature: add initsto_ecut Stochastic wave functions are initialized with a large G-ball with cutoff energy of initsto_ecut. It can make SDFT with different wfcecuts comparable. It makes results of different cores equal. --- docs/advanced/input_files/input-main.md | 9 ++ .../module_mixing/broyden_mixing.h | 1 - source/module_esolver/esolver_sdft_pw.cpp | 13 ++- .../module_hamilt_pw/hamilt_stodft/sto_wf.cpp | 105 ++++++++++++++---- .../module_hamilt_pw/hamilt_stodft/sto_wf.h | 49 ++++---- source/module_hsolver/hsolver_pw_sdft.cpp | 2 +- source/module_io/DEFAULT_TYPE.conf | 1 + source/module_io/DEFAULT_VALUE.conf | 1 + source/module_io/input.cpp | 5 + source/module_io/input.h | 1 + source/module_io/parameter_pool.cpp | 4 + source/module_io/test/input_test.cpp | 2 + source/module_io/test/input_test_para.cpp | 1 + source/module_io/test/support/INPUT | 1 + source/module_io/test/support/witestfile | 1 + source/module_io/test/write_input_test.cpp | 3 + source/module_io/write_input.cpp | 1 + 17 files changed, 150 insertions(+), 50 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index aed16d90c1..95ce07dce7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -88,6 +88,7 @@ - [emin\_sto](#emin_sto) - [emax\_sto](#emax_sto) - [seed\_sto](#seed_sto) + - [initsto\_ecut](#initsto_ecut) - [initsto\_freq](#initsto_freq) - [npart\_sto](#npart_sto) - [Geometry relaxation](#geometry-relaxation) @@ -1119,6 +1120,14 @@ These variables are used to control the parameters of stochastic DFT (SDFT), mi - -1: the seed is decided by time(NULL). - **Default**: 0 +### initsto_ecut + +- **Type**: Real +- **Availability**: [esolver_type](#esolver_type) = `sdft` +- **Description**: Stochastic wave functions are initialized in a large box generated by "4*`initsto_ecut`". `initsto_ecut` should be larger than [ecutwfc](#ecutwfc). In this method, SDFT results are the same when using different cores. Besides, coefficients of the same G are the same when ecutwfc is rising to initsto_ecut. If it is smaller than [ecutwfc](#ecutwfc), it will be turned off. +- **Default**: 0.0 +- **Unit**: Ry + ### initsto_freq - **Type**: Integer diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index cc94bd471a..4f3db44f1d 100755 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -277,7 +277,6 @@ class Broyden_Mixing : public Mixing } else { - beta(0, 0) = inner_product(FP_dF, FP_dF); coef[0] = 1.0; } diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp index 808dac0220..c5b033dc59 100644 --- a/source/module_esolver/esolver_sdft_pw.cpp +++ b/source/module_esolver/esolver_sdft_pw.cpp @@ -78,8 +78,17 @@ void ESolver_SDFT_PW::Init(Input& inp, UnitCell& ucell) this->Init_GlobalC(inp, ucell); // temporary stowf.init(&kv, pw_wfc->npwk_max); - if (INPUT.nbands_sto != 0) - Init_Sto_Orbitals(this->stowf, inp.seed_sto); + if (inp.nbands_sto != 0) + { + if (inp.initsto_ecut < inp.ecutwfc) + { + Init_Sto_Orbitals(this->stowf, inp.seed_sto); + } + else + { + Init_Sto_Orbitals_Ecut(this->stowf, inp.seed_sto, kv, *pw_wfc, inp.initsto_ecut); + } + } else Init_Com_Orbitals(this->stowf); size_t size = stowf.chi0->size(); diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp index 38fef87093..9013dde133 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp @@ -47,6 +47,12 @@ void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in) srand((unsigned)std::abs(seed_in) + GlobalV::MY_RANK * 10000); } + Allocate_Chi0(stowf); + Update_Sto_Orbitals(stowf, seed_in); +} + +void Allocate_Chi0(Stochastic_WF& stowf) +{ bool firstrankmore = false; int igroup = 0; // I am not sure which is better. @@ -83,30 +89,6 @@ void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in) { stowf.nchip[ik] = tmpnchip; } - stowf.chi0->fix_k(0); - - if (seed_in >= 0) - { - for (int i = 0; i < size; ++i) - { - const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX); - stowf.chi0->get_pointer()[i] = std::complex(cos(phi), sin(phi)) / sqrt(double(nchi)); - } - } - else - { - for (int i = 0; i < size; ++i) - { - if (rand() / double(RAND_MAX) < 0.5) - { - stowf.chi0->get_pointer()[i] = -1.0 / sqrt(double(nchi)); - } - else - { - stowf.chi0->get_pointer()[i] = 1.0 / sqrt(double(nchi)); - } - } - } } void Update_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in) @@ -245,3 +227,78 @@ void Init_Com_Orbitals(Stochastic_WF& stowf) } } #endif +void Init_Sto_Orbitals_Ecut(Stochastic_WF& stowf, + const int seed_in, + const K_Vectors& kv, + const ModulePW::PW_Basis_K& wfcpw, + const int max_ecut) +{ + Allocate_Chi0(stowf); + + ModulePW::PW_Basis pwmax; +#ifdef __MPI + pwmax.initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD); +#endif + pwmax.initgrids(wfcpw.lat0, wfcpw.latvec, max_ecut); + const int nx = pwmax.nx; + const int ny = pwmax.ny; + const int nz = pwmax.nz; + const int nkstot = kv.nkstot; + const int nks = kv.nks; + const int nchitot = INPUT.nbands_sto; + bool* updown = new bool[nx * ny * nz]; + int* nrecv = new int[GlobalV::NSTOGROUP]; + const int nchiper = stowf.nchip[0]; +#ifdef __MPI + MPI_Allgather(&nchiper, 1, MPI_INT, nrecv, 1, MPI_INT, PARAPW_WORLD); +#endif + int ichi_start = 0; + for (int i = 0; i < GlobalV::MY_STOGROUP; ++i) + { + ichi_start += nrecv[i]; + } + + for (int ik = 0; ik < nks; ++ik) + { + const int iktot = kv.getik_global(ik); + const int npw = wfcpw.npwk[ik]; + int* ig2ixyz = new int[npw]; + + for (int ig = 0; ig < npw; ++ig) + { + ModuleBase::Vector3 gdirect = wfcpw.getgdirect(ik, ig); + int ix = static_cast(gdirect.x); + int iy = static_cast(gdirect.y); + int iz = static_cast(gdirect.z); + ix = (ix + nx) % nx; + iy = (iy + ny) % ny; + iz = (iz + nz) % nz; + ig2ixyz[ig] = ix * ny * nz + iy * nz + iz; + } + + for (int ichi = 0; ichi < nchiper; ++ichi) + { + unsigned int seed = std::abs(seed_in) * (nkstot * nchitot) + iktot * nchitot + ichi_start + ichi; + srand(seed); + for (int i = 0; i < nx * ny * nz; ++i) + { + updown[i] = (rand() / double(RAND_MAX) < 0.5); + } + + for (int ig = 0; ig < npw; ++ig) + { + if (updown[ig2ixyz[ig]]) + { + stowf.chi0->operator()(ik, ichi, ig) = -1.0 / sqrt(double(nchitot)); + } + else + { + stowf.chi0->operator()(ik, ichi, ig) = 1.0 / sqrt(double(nchitot)); + } + } + } + delete[] ig2ixyz; + } + delete[] nrecv; + delete[] updown; +} diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h index 04203ed512..f198839f2d 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h @@ -1,23 +1,22 @@ #ifndef STOCHASTIC_WF_H #define STOCHASTIC_WF_H -#include "module_cell/klist.h" #include "module_base/complexmatrix.h" +#include "module_cell/klist.h" #include "module_psi/psi.h" +#include "module_basis/module_pw/pw_basis_k.h" //---------------------------------------------- -// Generate stochastic wave functions +// Generate stochastic wave functions //---------------------------------------------- -class Stochastic_WF +class Stochastic_WF { - public: - + public: Stochastic_WF(); ~Stochastic_WF(); - - void init(K_Vectors* p_kv, const int npwx_in); + void init(K_Vectors* p_kv, const int npwx_in); // origin stochastic wavefunctions in real space psi::Psi>* chi0 = nullptr; @@ -25,22 +24,28 @@ class Stochastic_WF psi::Psi>* chiortho = nullptr; // sqrt(f(H))|chi> psi::Psi>* shchi = nullptr; - int nchi = 0; // Total number of stochatic obitals - int *nchip = nullptr; // The number of stochatic orbitals in current process of each k point. - int nchip_max = 0; // Max number of stochastic orbitals among all k points. - int nks = 0; //number of k-points - int *ngk = nullptr; // ngk in klist - int npwx = 0; // max ngk[ik] in all processors - - int nbands_diag = 0; // number of bands obtained from diagonalization - - int nbands_total = 0; // number of bands in total, nbands_total=nchi+nbands_diag; - + int nchi = 0; ///< Total number of stochatic obitals + int* nchip = nullptr; ///< The number of stochatic orbitals in current process of each k point. + int nchip_max = 0; ///< Max number of stochastic orbitals among all k points. + int nks = 0; ///< number of k-points + int* ngk = nullptr; ///< ngk in klist + int npwx = 0; ///< max ngk[ik] in all processors + int nbands_diag = 0; ///< number of bands obtained from diagonalization + int nbands_total = 0; ///< number of bands in total, nbands_total=nchi+nbands_diag; }; -//init stochastic orbitals +// init stochastic orbitals void Init_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in); -//update stochastic orbitals +// init stochastic orbitals from a large Ecut +// It can test the convergence of SDFT with respect to Ecut +void Init_Sto_Orbitals_Ecut(Stochastic_WF& stowf, + const int seed_in, + const K_Vectors& kv, + const ModulePW::PW_Basis_K& wfcpw, + const int max_ecut); +// allocate chi0 +void Allocate_Chi0(Stochastic_WF& stowf); +// update stochastic orbitals void Update_Sto_Orbitals(Stochastic_WF& stowf, const int seed_in); -//init complete orbitals +// init complete orbitals void Init_Com_Orbitals(Stochastic_WF& stowf); -#endif +#endif diff --git a/source/module_hsolver/hsolver_pw_sdft.cpp b/source/module_hsolver/hsolver_pw_sdft.cpp index 821512c6f8..4b1f6e79ee 100644 --- a/source/module_hsolver/hsolver_pw_sdft.cpp +++ b/source/module_hsolver/hsolver_pw_sdft.cpp @@ -51,7 +51,7 @@ void HSolverPW_SDFT::solve(hamilt::Hamilt>* pHamilt, #ifdef __MPI if(nbands > 0) { - MPI_Bcast(&psi(ik,0,0), npwx*nbands*2, MPI_DOUBLE , 0, PARAPW_WORLD); + MPI_Bcast(&psi(ik,0,0), npwx*nbands, MPI_DOUBLE_COMPLEX , 0, PARAPW_WORLD); MPI_Bcast(&(pes->ekb(ik, 0)), nbands, MPI_DOUBLE, 0, PARAPW_WORLD); } #endif diff --git a/source/module_io/DEFAULT_TYPE.conf b/source/module_io/DEFAULT_TYPE.conf index 1e1402909a..886d3a692b 100644 --- a/source/module_io/DEFAULT_TYPE.conf +++ b/source/module_io/DEFAULT_TYPE.conf @@ -35,6 +35,7 @@ nche_sto int nbands_sto int nbndsto_str string seed_sto int +initsto_ecut double emax_sto double emin_sto double bndpar int diff --git a/source/module_io/DEFAULT_VALUE.conf b/source/module_io/DEFAULT_VALUE.conf index 7e1fe5a2ab..7eebdaa45e 100644 --- a/source/module_io/DEFAULT_VALUE.conf +++ b/source/module_io/DEFAULT_VALUE.conf @@ -20,6 +20,7 @@ emax_sto 0.0 nche_sto 100 seed_sto 0 + initsto_ecut 0.0 bndpar 1 kpar 1 initsto_freq 0 diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index b5ee3041b4..a2dd3b4dd7 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -758,6 +758,10 @@ bool Input::Read(const std::string &fn) { read_value(ifs, seed_sto); } + else if (strcmp("initsto_ecut", word) == 0) + { + read_value(ifs, initsto_ecut); + } else if (strcmp("pw_seed", word) == 0) { read_value(ifs, pw_seed); @@ -2974,6 +2978,7 @@ void Input::Bcast() Parallel_Common::bcast_double(min_dist_coef); Parallel_Common::bcast_int(nche_sto); Parallel_Common::bcast_int(seed_sto); + Parallel_Common::bcast_double(initsto_ecut); Parallel_Common::bcast_int(pw_seed); Parallel_Common::bcast_double(emax_sto); Parallel_Common::bcast_double(emin_sto); diff --git a/source/module_io/input.h b/source/module_io/input.h index d3e45211b7..ef9abe46b9 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -84,6 +84,7 @@ class Input int nbands_sto; // number of stochastic bands //qianrui 2021-2-5 std::string nbndsto_str; // string parameter for stochastic bands int seed_sto; // random seed for sDFT + double initsto_ecut = 0.0; // maximum ecut to init stochastic bands double emax_sto; // Emax & Emin to normalize H double emin_sto; int bndpar; //parallel for stochastic/deterministic bands diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp index 7858ca25ca..fcced938fa 100644 --- a/source/module_io/parameter_pool.cpp +++ b/source/module_io/parameter_pool.cpp @@ -479,6 +479,10 @@ bool input_parameters_set(std::map input_parameters { INPUT.seed_sto = *static_cast(input_parameters["seed_sto"].get()); } + else if (input_parameters.count("initsto_ecut") != 0) + { + INPUT.initsto_ecut = *static_cast(input_parameters["initsto_ecut"].get()); + } else if (input_parameters.count("emax_sto") != 0) { INPUT.emax_sto = *static_cast(input_parameters["emax_sto"].get()); diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp index c3d0113cb0..2b7adea125 100644 --- a/source/module_io/test/input_test.cpp +++ b/source/module_io/test/input_test.cpp @@ -47,6 +47,7 @@ TEST_F(InputTest, Default) EXPECT_EQ(INPUT.emax_sto,0.0); EXPECT_EQ(INPUT.nche_sto,100); EXPECT_EQ(INPUT.seed_sto,0); + EXPECT_EQ(INPUT.initsto_ecut,0.0); EXPECT_EQ(INPUT.bndpar,1); EXPECT_EQ(INPUT.kpar,1); EXPECT_EQ(INPUT.initsto_freq,0); @@ -403,6 +404,7 @@ TEST_F(InputTest, Read) EXPECT_EQ(INPUT.emax_sto,0.0); EXPECT_EQ(INPUT.nche_sto,100); EXPECT_EQ(INPUT.seed_sto,0); + EXPECT_EQ(INPUT.initsto_ecut,0.0); EXPECT_EQ(INPUT.bndpar,1); EXPECT_EQ(INPUT.kpar,1); EXPECT_EQ(INPUT.initsto_freq,0); diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index 1998d9cc77..95e908c050 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -54,6 +54,7 @@ TEST_F(InputParaTest,Bcast) EXPECT_EQ(INPUT.emax_sto,0.0); EXPECT_EQ(INPUT.nche_sto,100); EXPECT_EQ(INPUT.seed_sto,0); + EXPECT_EQ(INPUT.initsto_ecut,0.0); EXPECT_EQ(INPUT.bndpar,1); EXPECT_EQ(INPUT.kpar,1); EXPECT_EQ(INPUT.initsto_freq,0); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index eceb942dd2..5bb4efadba 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -77,6 +77,7 @@ nche_sto 100 #Chebyshev expansion orders emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands initsto_freq 0 #frequency to generate new stochastic orbitals when running md cal_cond 0 #calculate electronic conductivities cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities diff --git a/source/module_io/test/support/witestfile b/source/module_io/test/support/witestfile index 6d8b4bb95d..9bf440281c 100644 --- a/source/module_io/test/support/witestfile +++ b/source/module_io/test/support/witestfile @@ -74,6 +74,7 @@ nche_sto 100 #Chebyshev expansion orders emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands initsto_freq 0 #frequency to generate new stochastic orbitals when running md cal_cond 0 #calculate electronic conductivities cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities diff --git a/source/module_io/test/write_input_test.cpp b/source/module_io/test/write_input_test.cpp index ba1b2ce25a..164a22c4dc 100644 --- a/source/module_io/test/write_input_test.cpp +++ b/source/module_io/test/write_input_test.cpp @@ -202,6 +202,9 @@ TEST_F(write_input, STO3) EXPECT_THAT( output, testing::HasSubstr("seed_sto 0 #the random seed to generate stochastic orbitals")); + EXPECT_THAT( + output, + testing::HasSubstr("initsto_ecut 0 #maximum ecut to init stochastic bands")); EXPECT_THAT(output, testing::HasSubstr( "initsto_freq 0 #frequency to generate new stochastic orbitals when running md")); diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index a680fb8284..880fdc91c4 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -146,6 +146,7 @@ void Input::Print(const std::string &fn) const ModuleBase::GlobalFunc::OUTP(ofs, "emin_sto", emin_sto, "trial energy to guess the lower bound of eigen energies of the Hamitonian operator"); ModuleBase::GlobalFunc::OUTP(ofs, "emax_sto", emax_sto, "trial energy to guess the upper bound of eigen energies of the Hamitonian operator"); ModuleBase::GlobalFunc::OUTP(ofs, "seed_sto", seed_sto, "the random seed to generate stochastic orbitals"); + ModuleBase::GlobalFunc::OUTP(ofs, "initsto_ecut", initsto_ecut, "maximum ecut to init stochastic bands"); ModuleBase::GlobalFunc::OUTP(ofs, "initsto_freq", initsto_freq, "frequency to generate new stochastic orbitals when running md"); ModuleBase::GlobalFunc::OUTP(ofs, "cal_cond", cal_cond, "calculate electronic conductivities"); ModuleBase::GlobalFunc::OUTP(ofs, "cond_che_thr", cond_che_thr, "control the error of Chebyshev expansions for conductivities");