From f9a52bd54e502aa676faf68d0d6cc40622b373ca Mon Sep 17 00:00:00 2001 From: Cstandardlib <49788094+Cstandardlib@users.noreply.github.com> Date: Wed, 3 Jul 2024 21:36:31 +0800 Subject: [PATCH 1/2] Refactor: remove initDiagh function in hsolver (#4527) * refactor: remove initDiagh function in hsolver * [pre-commit.ci lite] apply automatic fixes * Remove template class at end of hsolver_pw_sup.h * [pre-commit.ci lite] apply automatic fixes * [pre-commit.ci lite] apply automatic fixes * rafactor: remove pdiagh pointer and redundant code * [pre-commit.ci lite] apply automatic fixes * using initializer_list for methods supported * [pre-commit.ci lite] apply automatic fixes * resolve conflicts from precommit * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> --- source/module_hsolver/hsolver_pw.cpp | 640 +++++++++--------- source/module_hsolver/hsolver_pw.h | 55 +- source/module_hsolver/hsolver_pw_sdft.cpp | 162 +++-- source/module_hsolver/test/hsolver_pw_sup.h | 185 +++-- .../module_hsolver/test/test_hsolver_pw.cpp | 137 ++-- 5 files changed, 603 insertions(+), 576 deletions(-) diff --git a/source/module_hsolver/hsolver_pw.cpp b/source/module_hsolver/hsolver_pw.cpp index f562ae2c46..e0bba6e4df 100644 --- a/source/module_hsolver/hsolver_pw.cpp +++ b/source/module_hsolver/hsolver_pw.cpp @@ -19,12 +19,11 @@ #ifdef USE_PAW #include "module_cell/module_paw/paw_cell.h" #endif -namespace hsolver -{ +namespace hsolver { template -HSolverPW::HSolverPW(ModulePW::PW_Basis_K* wfc_basis_in, wavefunc* pwf_in) -{ +HSolverPW::HSolverPW(ModulePW::PW_Basis_K* wfc_basis_in, + wavefunc* pwf_in) { this->classname = "HSolverPW"; this->wfc_basis = wfc_basis_in; this->pwf = pwf_in; @@ -32,22 +31,12 @@ HSolverPW::HSolverPW(ModulePW::PW_Basis_K* wfc_basis_in, wavefunc* pw /*this->init(pbas_in);*/ } -template -void HSolverPW::initDiagh(const psi::Psi& psi) -{ - if (this->method != "cg" && this->method != "dav" && this->method != "dav_subspace" && this->method != "bpcg") - { - ModuleBase::WARNING_QUIT("HSolverPW::solve", "This method of DiagH is not supported!"); - } -} - template void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi& psi, elecstate::ElecState* pes, const std::string method_in, - const bool skip_charge) -{ + const bool skip_charge) { ModuleBase::TITLE("HSolverPW", "solve"); ModuleBase::timer::tick("HSolverPW", "solve"); // prepare for the precondition of diagonalization @@ -55,30 +44,27 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, this->hamilt_ = pHamilt; // select the method of diagonalization this->method = method_in; - this->initDiagh(psi); + // report if the specified diagonalization method is not supported + const std::initializer_list _methods + = {"cg", "dav", "dav_subspace", "bpcg"}; + if (std::find(std::begin(_methods), std::end(_methods), this->method) + == std::end(_methods)) { + ModuleBase::WARNING_QUIT("HSolverPW::solve", + "This method of DiagH is not supported!"); + } std::vector eigenvalues(pes->ekb.nr * pes->ekb.nc, 0); - if (this->is_first_scf) - { + if (this->is_first_scf) { is_occupied.resize(psi.get_nk() * psi.get_nbands(), true); - } - else - { - if (this->diago_full_acc) - { + } else { + if (this->diago_full_acc) { is_occupied.assign(is_occupied.size(), true); - } - else - { - for (int i = 0; i < psi.get_nk(); i++) - { - if (pes->klist->wk[i] > 0.0) - { - for (int j = 0; j < psi.get_nbands(); j++) - { - if (pes->wg(i, j) / pes->klist->wk[i] < 0.01) - { + } else { + for (int i = 0; i < psi.get_nk(); i++) { + if (pes->klist->wk[i] > 0.0) { + for (int j = 0; j < psi.get_nbands(); j++) { + if (pes->wg(i, j) / pes->klist->wk[i] < 0.01) { is_occupied[i * psi.get_nbands() + j] = false; } } @@ -88,18 +74,16 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, } /// Loop over k points for solve Hamiltonian to charge density - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { + for (int ik = 0; ik < this->wfc_basis->nks; ++ik) { /// update H(k) for each k point pHamilt->updateHk(ik); #ifdef USE_PAW - if (GlobalV::use_paw) - { + if (GlobalV::use_paw) { const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { + ModuleBase::Vector3* _gk + = new ModuleBase::Vector3[npw]; + for (int ig = 0; ig < npw; ig++) { _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); } @@ -112,8 +96,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, double** gcar; kpg = new double*[npw]; gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { kpg[ipw] = new double[3]; kpg[ipw][0] = _gk[ipw].x; kpg[ipw][1] = _gk[ipw].y; @@ -136,8 +119,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, (const double**)gcar); std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { delete[] kpg[ipw]; delete[] gcar[ipw]; } @@ -160,48 +142,53 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, #endif /// solve eigenvector and eigenvalue for H(k) - this->hamiltSolvePsiK(pHamilt, psi, eigenvalues.data() + ik * pes->ekb.nc); - - if (skip_charge) - { - GlobalV::ofs_running << "Average iterative diagonalization steps for k-points " << ik - << " is: " << DiagoIterAssist::avg_iter - << " ; where current threshold is: " << DiagoIterAssist::PW_DIAG_THR - << " . " << std::endl; + this->hamiltSolvePsiK(pHamilt, + psi, + eigenvalues.data() + ik * pes->ekb.nc); + + if (skip_charge) { + GlobalV::ofs_running + << "Average iterative diagonalization steps for k-points " << ik + << " is: " << DiagoIterAssist::avg_iter + << " ; where current threshold is: " + << DiagoIterAssist::PW_DIAG_THR << " . " + << std::endl; DiagoIterAssist::avg_iter = 0.0; } /// calculate the contribution of Psi for charge density rho } // END Loop over k points - castmem_2d_2h_op()(cpu_ctx, cpu_ctx, pes->ekb.c, eigenvalues.data(), pes->ekb.nr * pes->ekb.nc); + castmem_2d_2h_op()(cpu_ctx, + cpu_ctx, + pes->ekb.c, + eigenvalues.data(), + pes->ekb.nr * pes->ekb.nc); this->is_first_scf = false; this->endDiagh(); - if (skip_charge) - { + if (skip_charge) { ModuleBase::timer::tick("HSolverPW", "solve"); return; } reinterpret_cast*>(pes)->psiToRho(psi); #ifdef USE_PAW - if (GlobalV::use_paw) - { - if (typeid(Real) != typeid(double)) - { - ModuleBase::WARNING_QUIT("HSolverPW::solve", "PAW is only supported for double precision!"); + if (GlobalV::use_paw) { + if (typeid(Real) != typeid(double)) { + ModuleBase::WARNING_QUIT( + "HSolverPW::solve", + "PAW is only supported for double precision!"); } GlobalC::paw_cell.reset_rhoij(); - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { + for (int ik = 0; ik < this->wfc_basis->nks; ++ik) { const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { + ModuleBase::Vector3* _gk + = new ModuleBase::Vector3[npw]; + for (int ig = 0; ig < npw; ig++) { _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); } @@ -214,8 +201,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, double** gcar; kpg = new double*[npw]; gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { kpg[ipw] = new double[3]; kpg[ipw][0] = _gk[ipw].x; kpg[ipw][1] = _gk[ipw].y; @@ -238,8 +224,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, (const double**)gcar); std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { delete[] kpg[ipw]; delete[] gcar[ipw]; } @@ -251,10 +236,11 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi.fix_k(ik); GlobalC::paw_cell.set_currentk(ik); int nbands = psi.get_nbands(); - for (int ib = 0; ib < nbands; ib++) - { - GlobalC::paw_cell.accumulate_rhoij(reinterpret_cast*>(psi.get_pointer(ib)), - pes->wg(ik, ib)); + for (int ib = 0; ib < nbands; ib++) { + GlobalC::paw_cell.accumulate_rhoij( + reinterpret_cast*>( + psi.get_pointer(ib)), + pes->wg(ik, ib)); } } @@ -263,12 +249,10 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, std::vector nrhoijsel; #ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { + if (GlobalV::RANK_IN_POOL == 0) { GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < GlobalC::ucell.nat; iat++) - { + for (int iat = 0; iat < GlobalC::ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -279,8 +263,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, #else GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < GlobalC::ucell.nat; iat++) - { + for (int iat = 0; iat < GlobalC::ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -301,26 +284,24 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, lcao_in_pw */ template -void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt - psi::Psi& psi, // ESolver_KS_PW::kspw_psi - elecstate::ElecState* pes, // ESolver_KS_PW::pes - psi::Psi& transform, - const bool skip_charge) -{ +void HSolverPW::solve( + hamilt::Hamilt* pHamilt, // ESolver_KS_PW::p_hamilt + psi::Psi& psi, // ESolver_KS_PW::kspw_psi + elecstate::ElecState* pes, // ESolver_KS_PW::pes + psi::Psi& transform, + const bool skip_charge) { ModuleBase::TITLE("HSolverPW", "solve"); ModuleBase::timer::tick("HSolverPW", "solve"); std::vector eigenvalues(pes->ekb.nr * pes->ekb.nc, 0); - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { + for (int ik = 0; ik < this->wfc_basis->nks; ++ik) { /// update H(k) for each k point pHamilt->updateHk(ik); #ifdef USE_PAW - if (GlobalV::use_paw) - { + if (GlobalV::use_paw) { const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { + ModuleBase::Vector3* _gk + = new ModuleBase::Vector3[npw]; + for (int ig = 0; ig < npw; ig++) { _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); } @@ -333,8 +314,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ double** gcar; kpg = new double*[npw]; gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { kpg[ipw] = new double[3]; kpg[ipw][0] = _gk[ipw].x; kpg[ipw][1] = _gk[ipw].y; @@ -357,8 +337,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ (const double**)gcar); std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { delete[] kpg[ipw]; delete[] gcar[ipw]; } @@ -376,10 +355,11 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ // hsolver::DiagoIterAssist::diagH_subspace( // pHamilt, // interface to hamilt - // transform, // transform matrix between lcao and pw - // psi, // psi in pw basis - // eigenvalues.data() + ik * pes->ekb.nc, // eigenvalues - // psi.get_nbands() // number of the lowest energies bands + // transform, // transform matrix + // between lcao and pw psi, // + // psi in pw basis eigenvalues.data() + ik * pes->ekb.nc, // + // eigenvalues psi.get_nbands() // number of + // the lowest energies bands // ); hsolver::DiagoIterAssist::diagH_subspace_init( @@ -391,40 +371,43 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ eigenvalues.data() + ik * pes->ekb.nc // eigenvalues ); - if (skip_charge) - { - GlobalV::ofs_running << "Average iterative diagonalization steps for k-points " << ik - << " is: " << DiagoIterAssist::avg_iter - << " ; where current threshold is: " << DiagoIterAssist::PW_DIAG_THR - << " . " << std::endl; + if (skip_charge) { + GlobalV::ofs_running + << "Average iterative diagonalization steps for k-points " << ik + << " is: " << DiagoIterAssist::avg_iter + << " ; where current threshold is: " + << DiagoIterAssist::PW_DIAG_THR << " . " + << std::endl; DiagoIterAssist::avg_iter = 0.0; } /// calculate the contribution of Psi for charge density rho } - castmem_2d_2h_op()(cpu_ctx, cpu_ctx, pes->ekb.c, eigenvalues.data(), pes->ekb.nr * pes->ekb.nc); + castmem_2d_2h_op()(cpu_ctx, + cpu_ctx, + pes->ekb.c, + eigenvalues.data(), + pes->ekb.nr * pes->ekb.nc); - if (skip_charge) - { + if (skip_charge) { ModuleBase::timer::tick("HSolverPW", "solve"); return; } reinterpret_cast*>(pes)->psiToRho(psi); #ifdef USE_PAW - if (GlobalV::use_paw) - { - if (typeid(Real) != typeid(double)) - { - ModuleBase::WARNING_QUIT("HSolverPW::solve", "PAW is only supported for double precision!"); + if (GlobalV::use_paw) { + if (typeid(Real) != typeid(double)) { + ModuleBase::WARNING_QUIT( + "HSolverPW::solve", + "PAW is only supported for double precision!"); } GlobalC::paw_cell.reset_rhoij(); - for (int ik = 0; ik < this->wfc_basis->nks; ++ik) - { + for (int ik = 0; ik < this->wfc_basis->nks; ++ik) { const int npw = this->wfc_basis->npwk[ik]; - ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; - for (int ig = 0; ig < npw; ig++) - { + ModuleBase::Vector3* _gk + = new ModuleBase::Vector3[npw]; + for (int ig = 0; ig < npw; ig++) { _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig); } @@ -437,8 +420,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ double** gcar; kpg = new double*[npw]; gcar = new double*[npw]; - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { kpg[ipw] = new double[3]; kpg[ipw][0] = _gk[ipw].x; kpg[ipw][1] = _gk[ipw].y; @@ -461,8 +443,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ (const double**)gcar); std::vector().swap(kpt); - for (int ipw = 0; ipw < npw; ipw++) - { + for (int ipw = 0; ipw < npw; ipw++) { delete[] kpg[ipw]; delete[] gcar[ipw]; } @@ -474,10 +455,11 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ psi.fix_k(ik); GlobalC::paw_cell.set_currentk(ik); int nbands = psi.get_nbands(); - for (int ib = 0; ib < nbands; ib++) - { - GlobalC::paw_cell.accumulate_rhoij(reinterpret_cast*>(psi.get_pointer(ib)), - pes->wg(ik, ib)); + for (int ib = 0; ib < nbands; ib++) { + GlobalC::paw_cell.accumulate_rhoij( + reinterpret_cast*>( + psi.get_pointer(ib)), + pes->wg(ik, ib)); } } @@ -486,12 +468,10 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ std::vector nrhoijsel; #ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { + if (GlobalV::RANK_IN_POOL == 0) { GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < GlobalC::ucell.nat; iat++) - { + for (int iat = 0; iat < GlobalC::ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -502,8 +482,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ #else GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < GlobalC::ucell.nat; iat++) - { + for (int iat = 0; iat < GlobalC::ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -521,75 +500,89 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, // ESolver_ } template -void HSolverPW::endDiagh() -{ - // in PW base, average iteration steps for each band and k-point should be printing - if (DiagoIterAssist::avg_iter > 0.0) - { - GlobalV::ofs_running << "Average iterative diagonalization steps: " - << DiagoIterAssist::avg_iter / this->wfc_basis->nks - << " ; where current threshold is: " << DiagoIterAssist::PW_DIAG_THR << " . " - << std::endl; - - // std::cout << "avg_iter == " << DiagoIterAssist::avg_iter << std::endl; +void HSolverPW::endDiagh() { + // in PW base, average iteration steps for each band and k-point should be + // printing + if (DiagoIterAssist::avg_iter > 0.0) { + GlobalV::ofs_running + << "Average iterative diagonalization steps: " + << DiagoIterAssist::avg_iter / this->wfc_basis->nks + << " ; where current threshold is: " + << DiagoIterAssist::PW_DIAG_THR << " . " << std::endl; + + // std::cout << "avg_iter == " << DiagoIterAssist::avg_iter + // << std::endl; // reset avg_iter DiagoIterAssist::avg_iter = 0.0; } // psi only should be initialed once for PW - if (!this->initialed_psi) - { + if (!this->initialed_psi) { this->initialed_psi = true; } } template -void HSolverPW::updatePsiK(hamilt::Hamilt* pHamilt, psi::Psi& psi, const int ik) -{ +void HSolverPW::updatePsiK(hamilt::Hamilt* pHamilt, + psi::Psi& psi, + const int ik) { psi.fix_k(ik); if (GlobalV::psi_initializer) // new psi initialization method branch { - // do nothing here, because we have already initialize, allocate and make initial guess - // basis_type lcao_in_pw function may be inserted here - } - else if (!this->initialed_psi) // old psi initialization method branch + // do nothing here, because we have already initialize, allocate and + // make initial guess basis_type lcao_in_pw function may be inserted + // here + } else if (!this->initialed_psi) // old psi initialization method branch { - if (GlobalV::BASIS_TYPE == "pw") - { - hamilt::diago_PAO_in_pw_k2(this->ctx, ik, psi, this->wfc_basis, this->pwf, pHamilt); + if (GlobalV::BASIS_TYPE == "pw") { + hamilt::diago_PAO_in_pw_k2(this->ctx, + ik, + psi, + this->wfc_basis, + this->pwf, + pHamilt); } - /* lcao_in_pw now is based on newly implemented psi initializer, so it does not appear here*/ + /* lcao_in_pw now is based on newly implemented psi initializer, so it + * does not appear here*/ } } template -void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi& psi, Real* eigenvalue) -{ - if (this->method == "cg") - { +void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, + psi::Psi& psi, + Real* eigenvalue) { + if (this->method == "cg") { // warp the subspace_func into a lambda function auto ngk_pointer = psi.get_ngk_pointer(); - auto subspace_func = [this, ngk_pointer](const ct::Tensor& psi_in, ct::Tensor& psi_out) { + auto subspace_func = [this, ngk_pointer](const ct::Tensor& psi_in, + ct::Tensor& psi_out) { // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] const auto ndim = psi_in.shape().ndim(); - REQUIRES_OK(ndim == 2, "dims of psi_in should be less than or equal to 2"); + REQUIRES_OK(ndim == 2, + "dims of psi_in should be less than or equal to 2"); // Convert a Tensor object to a psi::Psi object - auto psi_in_wrapper = psi::Psi(psi_in.data(), - 1, - psi_in.shape().dim_size(0), - psi_in.shape().dim_size(1), - ngk_pointer); - auto psi_out_wrapper = psi::Psi(psi_out.data(), - 1, - psi_out.shape().dim_size(0), - psi_out.shape().dim_size(1), - ngk_pointer); - auto eigen = ct::Tensor(ct::DataTypeToEnum::value, - ct::DeviceType::CpuDevice, - ct::TensorShape({psi_in.shape().dim_size(0)})); - - DiagoIterAssist::diagH_subspace(hamilt_, psi_in_wrapper, psi_out_wrapper, eigen.data()); + auto psi_in_wrapper + = psi::Psi(psi_in.data(), + 1, + psi_in.shape().dim_size(0), + psi_in.shape().dim_size(1), + ngk_pointer); + auto psi_out_wrapper + = psi::Psi(psi_out.data(), + 1, + psi_out.shape().dim_size(0), + psi_out.shape().dim_size(1), + ngk_pointer); + auto eigen + = ct::Tensor(ct::DataTypeToEnum::value, + ct::DeviceType::CpuDevice, + ct::TensorShape({psi_in.shape().dim_size(0)})); + + DiagoIterAssist::diagH_subspace(hamilt_, + psi_in_wrapper, + psi_out_wrapper, + eigen.data()); }; DiagoCG cg(GlobalV::BASIS_TYPE, GlobalV::CALCULATION, @@ -603,95 +596,109 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::P using ct_Device = typename ct::PsiToContainer::type; // warp the hpsi_func and spsi_func into a lambda function - auto hpsi_func = [hm, ngk_pointer](const ct::Tensor& psi_in, ct::Tensor& hpsi_out) { + auto hpsi_func = [hm, ngk_pointer](const ct::Tensor& psi_in, + ct::Tensor& hpsi_out) { ModuleBase::timer::tick("DiagoCG_New", "hpsi_func"); // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] const auto ndim = psi_in.shape().ndim(); - REQUIRES_OK(ndim <= 2, "dims of psi_in should be less than or equal to 2"); + REQUIRES_OK(ndim <= 2, + "dims of psi_in should be less than or equal to 2"); // Convert a Tensor object to a psi::Psi object - auto psi_wrapper = psi::Psi(psi_in.data(), - 1, - ndim == 1 ? 1 : psi_in.shape().dim_size(0), - ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1), - ngk_pointer); - psi::Range all_bands_range(true, psi_wrapper.get_current_k(), 0, psi_wrapper.get_nbands() - 1); + auto psi_wrapper = psi::Psi( + psi_in.data(), + 1, + ndim == 1 ? 1 : psi_in.shape().dim_size(0), + ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1), + ngk_pointer); + psi::Range all_bands_range(true, + psi_wrapper.get_current_k(), + 0, + psi_wrapper.get_nbands() - 1); using hpsi_info = typename hamilt::Operator::hpsi_info; hpsi_info info(&psi_wrapper, all_bands_range, hpsi_out.data()); hm->ops->hPsi(info); ModuleBase::timer::tick("DiagoCG_New", "hpsi_func"); }; - auto spsi_func = [this, hm](const ct::Tensor& psi_in, ct::Tensor& spsi_out) { + auto spsi_func = [this, hm](const ct::Tensor& psi_in, + ct::Tensor& spsi_out) { ModuleBase::timer::tick("DiagoCG_New", "spsi_func"); // psi_in should be a 2D tensor: // psi_in.shape() = [nbands, nbasis] const auto ndim = psi_in.shape().ndim(); - REQUIRES_OK(ndim <= 2, "dims of psi_in should be less than or equal to 2"); + REQUIRES_OK(ndim <= 2, + "dims of psi_in should be less than or equal to 2"); - if (GlobalV::use_uspp) - { + if (GlobalV::use_uspp) { // Convert a Tensor object to a psi::Psi object hm->sPsi(psi_in.data(), spsi_out.data(), - ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1), - ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1), + ndim == 1 ? psi_in.NumElements() + : psi_in.shape().dim_size(1), + ndim == 1 ? psi_in.NumElements() + : psi_in.shape().dim_size(1), ndim == 1 ? 1 : psi_in.shape().dim_size(0)); - } - else - { + } else { base_device::memory::synchronize_memory_op()( this->ctx, this->ctx, spsi_out.data(), psi_in.data(), - static_cast((ndim == 1 ? 1 : psi_in.shape().dim_size(0)) - * (ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1)))); + static_cast( + (ndim == 1 ? 1 : psi_in.shape().dim_size(0)) + * (ndim == 1 ? psi_in.NumElements() + : psi_in.shape().dim_size(1)))); } ModuleBase::timer::tick("DiagoCG_New", "spsi_func"); }; - auto psi_tensor = ct::TensorMap(psi.get_pointer(), - ct::DataTypeToEnum::value, - ct::DeviceTypeToEnum::value, - ct::TensorShape({psi.get_nbands(), psi.get_nbasis()})); - auto eigen_tensor = ct::TensorMap(eigenvalue, - ct::DataTypeToEnum::value, - ct::DeviceTypeToEnum::value, - ct::TensorShape({psi.get_nbands()})); - auto prec_tensor = ct::TensorMap(precondition.data(), - ct::DataTypeToEnum::value, - ct::DeviceTypeToEnum::value, - ct::TensorShape({static_cast(precondition.size())})) - .to_device() - .slice({0}, {psi.get_current_nbas()}); + auto psi_tensor = ct::TensorMap( + psi.get_pointer(), + ct::DataTypeToEnum::value, + ct::DeviceTypeToEnum::value, + ct::TensorShape({psi.get_nbands(), psi.get_nbasis()})); + auto eigen_tensor + = ct::TensorMap(eigenvalue, + ct::DataTypeToEnum::value, + ct::DeviceTypeToEnum::value, + ct::TensorShape({psi.get_nbands()})); + auto prec_tensor + = ct::TensorMap( + precondition.data(), + ct::DataTypeToEnum::value, + ct::DeviceTypeToEnum::value, + ct::TensorShape({static_cast(precondition.size())})) + .to_device() + .slice({0}, {psi.get_current_nbas()}); cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, prec_tensor); // TODO: Double check tensormap's potential problem - ct::TensorMap(psi.get_pointer(), psi_tensor, {psi.get_nbands(), psi.get_nbasis()}).sync(psi_tensor); - } - else if (this->method == "dav_subspace") - { + ct::TensorMap(psi.get_pointer(), + psi_tensor, + {psi.get_nbands(), psi.get_nbasis()}) + .sync(psi_tensor); + } else if (this->method == "dav_subspace") { #ifdef __MPI - const diag_comm_info comm_info = {POOL_WORLD, GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; + const diag_comm_info comm_info + = {POOL_WORLD, GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; #else - const diag_comm_info comm_info = {GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; + const diag_comm_info comm_info + = {GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; #endif - Diago_DavSubspace dav_subspace(this->precondition, - psi.get_nbands(), - psi.get_k_first() ? psi.get_current_nbas() - : psi.get_nk() * psi.get_nbasis(), - GlobalV::PW_DIAG_NDIM, - DiagoIterAssist::PW_DIAG_THR, - DiagoIterAssist::PW_DIAG_NMAX, - DiagoIterAssist::need_subspace, - comm_info); + Diago_DavSubspace dav_subspace( + this->precondition, + psi.get_nbands(), + psi.get_k_first() ? psi.get_current_nbas() + : psi.get_nk() * psi.get_nbasis(), + GlobalV::PW_DIAG_NDIM, + DiagoIterAssist::PW_DIAG_THR, + DiagoIterAssist::PW_DIAG_NMAX, + DiagoIterAssist::need_subspace, + comm_info); bool scf; - if (GlobalV::CALCULATION == "nscf") - { + if (GlobalV::CALCULATION == "nscf") { scf = false; - } - else - { + } else { scf = true; } @@ -706,7 +713,11 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::P ModuleBase::timer::tick("DavSubspace", "hpsi_func"); // Convert "pointer data stucture" to a psi::Psi object - auto psi_iter_wrapper = psi::Psi(psi_in, 1, nband_in, nbasis_in, ngk_pointer); + auto psi_iter_wrapper = psi::Psi(psi_in, + 1, + nband_in, + nbasis_in, + ngk_pointer); psi::Range bands_range(true, 0, band_index1, band_index2); @@ -723,8 +734,16 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::P const int nband_in, const int nbasis_max_in) { // Convert "pointer data stucture" to a psi::Psi object - auto psi_in_wrapper = psi::Psi(psi_in, 1, nband_in, nbasis_max_in, ngk_pointer); - auto psi_out_wrapper = psi::Psi(psi_out, 1, nband_in, nbasis_max_in, ngk_pointer); + auto psi_in_wrapper = psi::Psi(psi_in, + 1, + nband_in, + nbasis_max_in, + ngk_pointer); + auto psi_out_wrapper = psi::Psi(psi_out, + 1, + nband_in, + nbasis_max_in, + ngk_pointer); DiagoIterAssist::diagH_subspace(hm, psi_in_wrapper, @@ -733,42 +752,55 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::P nband_in); }; - DiagoIterAssist::avg_iter += static_cast( - dav_subspace - .diag(hpsi_func, subspace_func, psi.get_pointer(), psi.get_nbasis(), eigenvalue, is_occupied, scf)); - } - else if (this->method == "bpcg") - { + DiagoIterAssist::avg_iter + += static_cast(dav_subspace.diag(hpsi_func, + subspace_func, + psi.get_pointer(), + psi.get_nbasis(), + eigenvalue, + is_occupied, + scf)); + } else if (this->method == "bpcg") { DiagoBPCG bpcg(precondition.data()); bpcg.init_iter(psi); bpcg.diag(hm, psi, eigenvalue); - } - else if (this->method == "dav") - { + } else if (this->method == "dav") { #ifdef __MPI - const diag_comm_info comm_info = {POOL_WORLD, GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; + const diag_comm_info comm_info + = {POOL_WORLD, GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; #else - const diag_comm_info comm_info = {GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; + const diag_comm_info comm_info + = {GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL}; #endif // Allow 5 tries at most. If ntry > ntry_max = 5, exit diag loop. const int ntry_max = 5; - // In non-self consistent calculation, do until totally converged. Else allow 5 eigenvecs to be NOT - // converged. + // In non-self consistent calculation, do until totally converged. Else + // allow 5 eigenvecs to be NOT converged. const int notconv_max = ("nscf" == GlobalV::CALCULATION) ? 0 : 5; // do diag and add davidson iteration counts up to avg_iter const Real david_diag_thr = DiagoIterAssist::PW_DIAG_THR; const int david_maxiter = DiagoIterAssist::PW_DIAG_NMAX; - DiagoDavid david(precondition.data(), GlobalV::PW_DIAG_NDIM, GlobalV::use_paw, comm_info); - DiagoIterAssist::avg_iter += static_cast( - david.diag(hm, psi, eigenvalue, david_diag_thr, david_maxiter, ntry_max, notconv_max)); + DiagoDavid david(precondition.data(), + GlobalV::PW_DIAG_NDIM, + GlobalV::use_paw, + comm_info); + DiagoIterAssist::avg_iter + += static_cast(david.diag(hm, + psi, + eigenvalue, + david_diag_thr, + david_maxiter, + ntry_max, + notconv_max)); } return; } template -void HSolverPW::update_precondition(std::vector& h_diag, const int ik, const int npw) -{ +void HSolverPW::update_precondition(std::vector& h_diag, + const int ik, + const int npw) { h_diag.assign(h_diag.size(), 1.0); int precondition_type = 2; const auto tpiba2 = static_cast(this->wfc_basis->tpiba2); @@ -778,65 +810,54 @@ void HSolverPW::update_precondition(std::vector& h_diag, const // h_diag is the precondition matrix // h_diag(1:npw) = MAX( 1.0, g2kin(1:npw) ); //=========================================== - if (precondition_type == 1) - { - for (int ig = 0; ig < npw; ig++) - { - Real g2kin = static_cast(this->wfc_basis->getgk2(ik, ig)) * tpiba2; + if (precondition_type == 1) { + for (int ig = 0; ig < npw; ig++) { + Real g2kin + = static_cast(this->wfc_basis->getgk2(ik, ig)) * tpiba2; h_diag[ig] = std::max(static_cast(1.0), g2kin); } - } - else if (precondition_type == 2) - { - for (int ig = 0; ig < npw; ig++) - { - Real g2kin = static_cast(this->wfc_basis->getgk2(ik, ig)) * tpiba2; + } else if (precondition_type == 2) { + for (int ig = 0; ig < npw; ig++) { + Real g2kin + = static_cast(this->wfc_basis->getgk2(ik, ig)) * tpiba2; - if (this->method == "dav_subspace") - { + if (this->method == "dav_subspace") { h_diag[ig] = g2kin; - } - else - { + } else { h_diag[ig] = 1 + g2kin + sqrt(1 + (g2kin - 1) * (g2kin - 1)); } } } - if (GlobalV::NSPIN == 4) - { + if (GlobalV::NSPIN == 4) { const int size = h_diag.size(); - for (int ig = 0; ig < npw; ig++) - { + for (int ig = 0; ig < npw; ig++) { h_diag[ig + size / 2] = h_diag[ig]; } } } template -typename HSolverPW::Real HSolverPW::cal_hsolerror() -{ +typename HSolverPW::Real HSolverPW::cal_hsolerror() { return this->diag_ethr * static_cast(std::max(1.0, GlobalV::nelec)); } template -typename HSolverPW::Real HSolverPW::set_diagethr(const int istep, const int iter, const Real drho) -{ +typename HSolverPW::Real + HSolverPW::set_diagethr(const int istep, + const int iter, + const Real drho) { // It is too complex now and should be modified. - if (iter == 1) - { - if (std::abs(this->diag_ethr - 1.0e-2) < 1.0e-6) - { - if (GlobalV::init_chg == "file") - { + if (iter == 1) { + if (std::abs(this->diag_ethr - 1.0e-2) < 1.0e-6) { + if (GlobalV::init_chg == "file") { //====================================================== // if you think that the starting potential is good // do not spoil it with a louly first diagonalization: - // set a strict this->diag_ethr in the input file ()diago_the_init + // set a strict this->diag_ethr in the input file + // ()diago_the_init //====================================================== this->diag_ethr = 1.0e-5; - } - else - { + } else { //======================================================= // starting atomic potential is probably far from scf // don't waste iterations in the first diagonalization @@ -845,46 +866,45 @@ typename HSolverPW::Real HSolverPW::set_diagethr(const int } } // if (GlobalV::FINAL_SCF) this->diag_ethr = 1.0e-2; - if (GlobalV::CALCULATION == "md" || GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax") - { - this->diag_ethr = std::max(this->diag_ethr, static_cast(GlobalV::PW_DIAG_THR)); + if (GlobalV::CALCULATION == "md" || GlobalV::CALCULATION == "relax" + || GlobalV::CALCULATION == "cell-relax") { + this->diag_ethr = std::max(this->diag_ethr, + static_cast(GlobalV::PW_DIAG_THR)); } - } - else - { - if (iter == 2) - { + } else { + if (iter == 2) { this->diag_ethr = 1.e-2; } - this->diag_ethr = std::min(this->diag_ethr, - static_cast(0.1) * drho - / std::max(static_cast(1.0), static_cast(GlobalV::nelec))); + this->diag_ethr + = std::min(this->diag_ethr, + static_cast(0.1) * drho + / std::max(static_cast(1.0), + static_cast(GlobalV::nelec))); } - // It is essential for single precision implementation to keep the diag_ethr value - // less or equal to the single-precision limit of convergence(0.5e-4). + // It is essential for single precision implementation to keep the diag_ethr + // value less or equal to the single-precision limit of convergence(0.5e-4). // modified by denghuilu at 2023-05-15 - if (GlobalV::precision_flag == "single") - { + if (GlobalV::precision_flag == "single") { this->diag_ethr = std::max(this->diag_ethr, static_cast(0.5e-4)); } return this->diag_ethr; } template -typename HSolverPW::Real HSolverPW::reset_diagethr(std::ofstream& ofs_running, - const Real hsover_error, - const Real drho) -{ +typename HSolverPW::Real + HSolverPW::reset_diagethr(std::ofstream& ofs_running, + const Real hsover_error, + const Real drho) { ofs_running << " Notice: Threshold on eigenvalues was too large.\n"; ModuleBase::WARNING("scf", "Threshold on eigenvalues was too large."); - ofs_running << " hsover_error=" << hsover_error << " > DRHO=" << drho << std::endl; + ofs_running << " hsover_error=" << hsover_error << " > DRHO=" << drho + << std::endl; ofs_running << " Origin diag_ethr = " << this->diag_ethr << std::endl; this->diag_ethr = 0.1 * drho / GlobalV::nelec; - // It is essential for single precision implementation to keep the diag_ethr value - // less or equal to the single-precision limit of convergence(0.5e-4). + // It is essential for single precision implementation to keep the diag_ethr + // value less or equal to the single-precision limit of convergence(0.5e-4). // modified by denghuilu at 2023-05-15 - if (GlobalV::precision_flag == "single") - { + if (GlobalV::precision_flag == "single") { this->diag_ethr = std::max(this->diag_ethr, static_cast(0.5e-4)); } ofs_running << " New diag_ethr = " << this->diag_ethr << std::endl; diff --git a/source/module_hsolver/hsolver_pw.h b/source/module_hsolver/hsolver_pw.h index d98b34a73e..9a41a30c07 100644 --- a/source/module_hsolver/hsolver_pw.h +++ b/source/module_hsolver/hsolver_pw.h @@ -9,26 +9,26 @@ namespace hsolver { template -class HSolverPW : public HSolver -{ +class HSolverPW : public HSolver { private: bool is_first_scf = true; - // Note GetTypeReal::type will - // return T if T is real type(float, double), + // Note GetTypeReal::type will + // return T if T is real type(float, double), // otherwise return the real type of T(complex, complex) using Real = typename GetTypeReal::type; public: /** - * @brief diago_full_acc - * If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. - * Otherwise the empty states are diagonalized using a larger threshold - * (this should not affect total energy, forces, and other ground-state properties). - * + * @brief diago_full_acc + * If .TRUE. all the empty states are diagonalized at the same level of + * accuracy of the occupied ones. Otherwise the empty states are + * diagonalized using a larger threshold (this should not affect total + * energy, forces, and other ground-state properties). + * */ static bool diago_full_acc; - + HSolverPW(ModulePW::PW_Basis_K* wfc_basis_in, wavefunc* pwf_in); /*void init( @@ -37,7 +37,7 @@ class HSolverPW : public HSolver ) override; void update(//Input &in ) override;*/ - + /// @brief solve function for pw /// @param pHamilt interface to hamilt /// @param psi reference to psi @@ -54,19 +54,25 @@ class HSolverPW : public HSolver /// @param psi reference to psi /// @param pes interface to elecstate /// @param transform transformation matrix between lcao and pw - /// @param skip_charge + /// @param skip_charge void solve(hamilt::Hamilt* pHamilt, psi::Psi& psi, elecstate::ElecState* pes, psi::Psi& transform, const bool skip_charge) override; virtual Real cal_hsolerror() override; - virtual Real set_diagethr(const int istep, const int iter, const Real drho) override; - virtual Real reset_diagethr(std::ofstream& ofs_running, const Real hsover_error, const Real drho) override; + virtual Real + set_diagethr(const int istep, const int iter, const Real drho) override; + virtual Real reset_diagethr(std::ofstream& ofs_running, + const Real hsover_error, + const Real drho) override; + protected: - void initDiagh(const psi::Psi& psi_in); + // void initDiagh(const psi::Psi& psi_in); void endDiagh(); - void hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi& psi, Real* eigenvalue); + void hamiltSolvePsiK(hamilt::Hamilt* hm, + psi::Psi& psi, + Real* eigenvalue); void updatePsiK(hamilt::Hamilt* pHamilt, psi::Psi& psi, @@ -76,7 +82,9 @@ class HSolverPW : public HSolver wavefunc* pwf = nullptr; // calculate the precondition array for diagonalization in PW base - void update_precondition(std::vector &h_diag, const int ik, const int npw); + void update_precondition(std::vector& h_diag, + const int ik, + const int npw); std::vector precondition; std::vector eigenvalues; @@ -86,11 +94,16 @@ class HSolverPW : public HSolver hamilt::Hamilt* hamilt_ = nullptr; - Device * ctx = {}; - using resmem_var_op = base_device::memory::resize_memory_op; - using delmem_var_op = base_device::memory::delete_memory_op; + Device* ctx = {}; + using resmem_var_op + = base_device::memory::resize_memory_op; + using delmem_var_op + = base_device::memory::delete_memory_op; using castmem_2d_2h_op - = base_device::memory::cast_memory_op; + = base_device::memory::cast_memory_op; }; template diff --git a/source/module_hsolver/hsolver_pw_sdft.cpp b/source/module_hsolver/hsolver_pw_sdft.cpp index 19c0cc8811..e902cb7835 100644 --- a/source/module_hsolver/hsolver_pw_sdft.cpp +++ b/source/module_hsolver/hsolver_pw_sdft.cpp @@ -1,14 +1,13 @@ #include "hsolver_pw_sdft.h" -#include - #include "module_base/global_function.h" #include "module_base/timer.h" #include "module_base/tool_title.h" #include "module_elecstate/module_charge/symmetry_rho.h" -namespace hsolver -{ +#include + +namespace hsolver { void HSolverPW_SDFT::solve(hamilt::Hamilt>* pHamilt, psi::Psi>& psi, elecstate::ElecState* pes, @@ -17,28 +16,32 @@ void HSolverPW_SDFT::solve(hamilt::Hamilt>* pHamilt, const int istep, const int iter, const std::string method_in, - const bool skip_charge) -{ + const bool skip_charge) { ModuleBase::TITLE(this->classname, "solve"); ModuleBase::timer::tick(this->classname, "solve"); const int npwx = psi.get_nbasis(); const int nbands = psi.get_nbands(); const int nks = psi.get_nk(); - this->hamilt_ = pHamilt; + this->hamilt_ = pHamilt; // prepare for the precondition of diagonalization this->precondition.resize(psi.get_nbasis()); // select the method of diagonalization this->method = method_in; - this->initDiagh(psi); + // report if the specified diagonalization method is not supported + const std::initializer_list _methods + = {"cg", "dav", "dav_subspace", "bpcg"}; + if (std::find(std::begin(_methods), std::end(_methods), this->method) + == std::end(_methods)) { + ModuleBase::WARNING_QUIT("HSolverPW::solve", + "This method of DiagH is not supported!"); + } // part of KSDFT to get KS orbitals - for (int ik = 0; ik < nks; ++ik) - { + for (int ik = 0; ik < nks; ++ik) { pHamilt->updateHk(ik); - if (nbands > 0 && GlobalV::MY_STOGROUP == 0) - { + if (nbands > 0 && GlobalV::MY_STOGROUP == 0) { this->updatePsiK(pHamilt, psi, ik); // template add precondition calculating here update_precondition(precondition, ik, this->wfc_basis->npwk[ik]); @@ -48,82 +51,77 @@ void HSolverPW_SDFT::solve(hamilt::Hamilt>* pHamilt, } stoiter.stohchi.current_ik = ik; - + #ifdef __MPI - if(nbands > 0) - { - 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); - } + if (nbands > 0) { + 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 - stoiter.orthog(ik,psi,stowf); - stoiter.checkemm(ik,istep, iter, stowf); //check and reset emax & emin - } + stoiter.orthog(ik, psi, stowf); + stoiter.checkemm(ik, istep, iter, stowf); // check and reset emax & emin + } - this->endDiagh(); + this->endDiagh(); - for (int ik = 0;ik < nks;ik++) - { - //init k - if(nks > 1) pHamilt->updateHk(ik); - stoiter.stohchi.current_ik = ik; - stoiter.calPn(ik, stowf); - } + for (int ik = 0; ik < nks; ik++) { + // init k + if (nks > 1) + pHamilt->updateHk(ik); + stoiter.stohchi.current_ik = ik; + stoiter.calPn(ik, stowf); + } - stoiter.itermu(iter,pes); - stoiter.calHsqrtchi(stowf); - if(skip_charge) - { - ModuleBase::timer::tick(this->classname, "solve"); - return; - } - //(5) calculate new charge density - // calculate KS rho. - if(nbands > 0) - { - pes->psiToRho(psi); + stoiter.itermu(iter, pes); + stoiter.calHsqrtchi(stowf); + if (skip_charge) { + ModuleBase::timer::tick(this->classname, "solve"); + return; + } + //(5) calculate new charge density + // calculate KS rho. + if (nbands > 0) { + pes->psiToRho(psi); #ifdef __MPI - MPI_Bcast(&pes->f_en.eband, 1, MPI_DOUBLE, 0, PARAPW_WORLD); + MPI_Bcast(&pes->f_en.eband, 1, MPI_DOUBLE, 0, PARAPW_WORLD); #endif - } - else - { - for(int is=0; is < GlobalV::NSPIN; is++) - { - ModuleBase::GlobalFunc::ZEROS(pes->charge->rho[is], pes->charge->nrxx); - } - } - // calculate stochastic rho - stoiter.sum_stoband(stowf,pes,pHamilt,wfc_basis); + } else { + for (int is = 0; is < GlobalV::NSPIN; is++) { + ModuleBase::GlobalFunc::ZEROS(pes->charge->rho[is], + pes->charge->nrxx); + } + } + // calculate stochastic rho + stoiter.sum_stoband(stowf, pes, pHamilt, wfc_basis); - //will do rho symmetry and energy calculation in esolver - ModuleBase::timer::tick(this->classname, "solve"); - return; + // will do rho symmetry and energy calculation in esolver + ModuleBase::timer::tick(this->classname, "solve"); + return; +} + +double HSolverPW_SDFT::set_diagethr(const int istep, + const int iter, + const double drho) { + if (iter == 1) { + if (istep == 0) { + if (GlobalV::init_chg == "file") { + this->diag_ethr = 1.0e-5; + } + this->diag_ethr = std::max(this->diag_ethr, GlobalV::PW_DIAG_THR); + } else + this->diag_ethr = std::max(this->diag_ethr, 1.0e-5); + } else { + if (GlobalV::NBANDS > 0 && this->stoiter.KS_ne > 1e-6) + this->diag_ethr + = std::min(this->diag_ethr, + 0.1 * drho / std::max(1.0, this->stoiter.KS_ne)); + else + this->diag_ethr = 0.0; } - - double HSolverPW_SDFT::set_diagethr(const int istep, const int iter, const double drho) - { - if (iter == 1) - { - if(istep == 0) - { - if (GlobalV::init_chg == "file") - { - this->diag_ethr = 1.0e-5; - } - this->diag_ethr = std::max(this->diag_ethr, GlobalV::PW_DIAG_THR); - } - else - this->diag_ethr = std::max(this->diag_ethr, 1.0e-5); - } - else - { - if(GlobalV::NBANDS > 0 && this->stoiter.KS_ne > 1e-6) - this->diag_ethr = std::min(this->diag_ethr, 0.1 * drho / std::max(1.0, this->stoiter.KS_ne)); - else - this->diag_ethr = 0.0; - - } - return this->diag_ethr; - } -} \ No newline at end of file + return this->diag_ethr; +} +} // namespace hsolver \ No newline at end of file diff --git a/source/module_hsolver/test/hsolver_pw_sup.h b/source/module_hsolver/test/hsolver_pw_sup.h index 4e2f8be5e7..50d51aa259 100644 --- a/source/module_hsolver/test/hsolver_pw_sup.h +++ b/source/module_hsolver/test/hsolver_pw_sup.h @@ -1,83 +1,70 @@ #include "module_basis/module_pw/pw_basis_k.h" -namespace ModulePW -{ +namespace ModulePW { PW_Basis::PW_Basis(){}; PW_Basis::~PW_Basis(){}; void PW_Basis::initgrids( - const double lat0_in, //unit length (unit in bohr) - const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors (unit in lat0) - const double gridecut //unit in Ry, ecut to set up grids -) -{ + const double lat0_in, // unit length (unit in bohr) + const ModuleBase::Matrix3 + latvec_in, // Unitcell lattice vectors (unit in lat0) + const double gridecut // unit in Ry, ecut to set up grids +) { return; } void PW_Basis::initgrids( const double lat0_in, const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors - const int nx_in, int ny_in, int nz_in -) -{ + const int nx_in, + int ny_in, + int nz_in) { return; } -void PW_Basis::distribute_r() -{ - return; -} +void PW_Basis::distribute_r() { return; } -PW_Basis_K::PW_Basis_K() -{ +PW_Basis_K::PW_Basis_K() { this->nks = 1; this->npwk_max = 3; - //used for update_precondition + // used for update_precondition this->gk2 = new double[3]; this->npwk = new int[1]; this->npwk[0] = 3; this->tpiba2 = 1.0; } -PW_Basis_K::~PW_Basis_K() -{ +PW_Basis_K::~PW_Basis_K() { delete[] this->gk2; delete[] this->npwk; } -double& PW_Basis_K::getgk2(const int ik, const int igl) const -{ +double& PW_Basis_K::getgk2(const int ik, const int igl) const { this->gk2[igl] = (ik + igl) * 1.5; return this->gk2[igl]; } -FFT::FFT() -{ -} +FFT::FFT() {} -FFT::~FFT() -{ -} +FFT::~FFT() {} -}//namespace ModulePW +} // namespace ModulePW #include "module_hsolver/diago_cg.h" #include "module_hsolver/diago_david.h" #include "module_hsolver/diago_iter_assist.h" -template consts::consts() {} +template +consts::consts() {} template class consts>; template class consts>; -namespace hsolver -{ +namespace hsolver { -template -DiagoCG::DiagoCG( - const std::string& basis_type, - const std::string& calculation) -{ +template +DiagoCG::DiagoCG(const std::string& basis_type, + const std::string& calculation) { basis_type_ = basis_type; calculation_ = calculation; this->one_ = new T(static_cast(1.0)); @@ -85,16 +72,14 @@ DiagoCG::DiagoCG( this->neg_one_ = new T(static_cast(-1.0)); } -template -DiagoCG::DiagoCG( - const std::string& basis_type, - const std::string& calculation, - const bool& need_subspace, - const Func& subspace_func, - const Real& pw_diag_thr, - const int& pw_diag_nmax, - const int& nproc_in_pool) -{ +template +DiagoCG::DiagoCG(const std::string& basis_type, + const std::string& calculation, + const bool& need_subspace, + const Func& subspace_func, + const Real& pw_diag_thr, + const int& pw_diag_nmax, + const int& nproc_in_pool) { basis_type_ = basis_type; calculation_ = calculation; need_subspace_ = need_subspace; @@ -107,32 +92,27 @@ DiagoCG::DiagoCG( this->neg_one_ = new T(static_cast(-1.0)); } -template -DiagoCG::~DiagoCG() -{ +template +DiagoCG::~DiagoCG() { delete this->one_; delete this->zero_; delete this->neg_one_; } -template -void DiagoCG::diag( - const Func& hpsi_func, - const Func& spsi_func, - ct::Tensor& psi, - ct::Tensor& eigen, - const ct::Tensor& prec) -{ +template +void DiagoCG::diag(const Func& hpsi_func, + const Func& spsi_func, + ct::Tensor& psi, + ct::Tensor& eigen, + const ct::Tensor& prec) { auto n_bands = psi.shape().dim_size(0); auto n_basis = psi.shape().dim_size(1); auto psi_pack = psi.accessor(); auto eigen_pack = eigen.accessor(); - //do something - for(int ib = 0;ib, base_device::DEVICE_CPU>; template class DiagoCG, base_device::DEVICE_CPU>; template -DiagoDavid::DiagoDavid(const Real* precondition_in, +DiagoDavid::DiagoDavid(const Real* precondition_in, const int david_ndim_in, const bool use_paw_in, const diag_comm_info& diag_comm_in) - : david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in) -{ + : david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in) { this->device = base_device::get_device_type(this->ctx); this->precondition = precondition_in; @@ -167,32 +146,30 @@ DiagoDavid::DiagoDavid(const Real* precondition_in, } template -DiagoDavid::~DiagoDavid() -{ +DiagoDavid::~DiagoDavid() { delmem_complex_op()(this->ctx, this->hphi); delmem_complex_op()(this->ctx, this->sphi); delmem_complex_op()(this->ctx, this->hcc); delmem_complex_op()(this->ctx, this->scc); delmem_complex_op()(this->ctx, this->vcc); delmem_complex_op()(this->ctx, this->lagrange_matrix); - base_device::memory::delete_memory_op()(this->cpu_ctx, this->eigenvalue); + base_device::memory::delete_memory_op()( + this->cpu_ctx, + this->eigenvalue); } template int DiagoDavid::diag(hamilt::Hamilt* phm_in, - psi::Psi& psi, - Real* eigenvalue_in, - const Real david_diag_thr, - const int david_maxiter, - const int ntry_max, - const int notconv_max) -{ - //do something - for(int ib = 0;ib& psi, + Real* eigenvalue_in, + const Real david_diag_thr, + const int david_maxiter, + const int ntry_max, + const int notconv_max) { + // do something + for (int ib = 0; ib < psi.get_nbands(); ib++) { eigenvalue_in[ib] = 0.0; - for(int ig = 0;ig, base_device::DEVICE_CPU>; template class DiagoIterAssist, base_device::DEVICE_CPU>; template class DiagoIterAssist, base_device::DEVICE_CPU>; -}//namespace hsolver +} // namespace hsolver #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h" -namespace hamilt -{ +namespace hamilt { template <> -void diago_PAO_in_pw_k2(const base_device::DEVICE_CPU* ctx, - const int& ik, - psi::Psi, base_device::DEVICE_CPU>& wvf, - ModulePW::PW_Basis_K* wfc_basis, - wavefunc* p_wf, - hamilt::Hamilt, base_device::DEVICE_CPU>* phm_in) -{ - for (int i = 0; i < wvf.size(); i++) - { +void diago_PAO_in_pw_k2( + const base_device::DEVICE_CPU* ctx, + const int& ik, + psi::Psi, base_device::DEVICE_CPU>& wvf, + ModulePW::PW_Basis_K* wfc_basis, + wavefunc* p_wf, + hamilt::Hamilt, base_device::DEVICE_CPU>* phm_in) { + for (int i = 0; i < wvf.size(); i++) { wvf.get_pointer()[i] = std::complex((float)i + 1, 0); } } template <> -void diago_PAO_in_pw_k2(const base_device::DEVICE_CPU* ctx, - const int& ik, - psi::Psi, base_device::DEVICE_CPU>& wvf, - ModulePW::PW_Basis_K* wfc_basis, - wavefunc* p_wf, - hamilt::Hamilt, base_device::DEVICE_CPU>* phm_in) -{ - for (int i = 0; i < wvf.size(); i++) - { - wvf.get_pointer()[i] = std::complex( (double)i+1, 0) ; +void diago_PAO_in_pw_k2( + const base_device::DEVICE_CPU* ctx, + const int& ik, + psi::Psi, base_device::DEVICE_CPU>& wvf, + ModulePW::PW_Basis_K* wfc_basis, + wavefunc* p_wf, + hamilt::Hamilt, base_device::DEVICE_CPU>* phm_in) { + for (int i = 0; i < wvf.size(); i++) { + wvf.get_pointer()[i] = std::complex((double)i + 1, 0); } } -}//namespace hsolver +} // namespace hamilt -template class hsolver::HSolverPW, base_device::DEVICE_CPU>; -template class hsolver::HSolverPW, base_device::DEVICE_CPU>; \ No newline at end of file +// template class hsolver::HSolverPW, +// base_device::DEVICE_CPU>; template class +// hsolver::HSolverPW, base_device::DEVICE_CPU>; \ No newline at end of file diff --git a/source/module_hsolver/test/test_hsolver_pw.cpp b/source/module_hsolver/test/test_hsolver_pw.cpp index d91f70e2a1..89e8ef2ac4 100644 --- a/source/module_hsolver/test/test_hsolver_pw.cpp +++ b/source/module_hsolver/test/test_hsolver_pw.cpp @@ -5,11 +5,10 @@ #define private public #define protected public -#include "module_hsolver/hsolver_pw.h" -#include "hsolver_supplementary_mock.h" #include "hsolver_pw_sup.h" - +#include "hsolver_supplementary_mock.h" #include "module_base/global_variable.h" +#include "module_hsolver/hsolver_pw.h" /************************************************ * unit test of HSolverPW class @@ -31,14 +30,17 @@ * - 8. solve() * - lcao_in_pw specific implementation */ -class TestHSolverPW : public ::testing::Test -{ - public: +class TestHSolverPW : public ::testing::Test { + public: ModulePW::PW_Basis_K pwbk; hsolver::HSolverPW, base_device::DEVICE_CPU> hs_f - = hsolver::HSolverPW, base_device::DEVICE_CPU>(&pwbk, nullptr); + = hsolver::HSolverPW, base_device::DEVICE_CPU>( + &pwbk, + nullptr); hsolver::HSolverPW, base_device::DEVICE_CPU> hs_d - = hsolver::HSolverPW, base_device::DEVICE_CPU>(&pwbk, nullptr); + = hsolver::HSolverPW, base_device::DEVICE_CPU>( + &pwbk, + nullptr); hamilt::Hamilt> hamilt_test_d; hamilt::Hamilt> hamilt_test_f; @@ -55,8 +57,7 @@ class TestHSolverPW : public ::testing::Test std::ofstream temp_ofs; }; -TEST_F(TestHSolverPW, solve) -{ +TEST_F(TestHSolverPW, solve) { // initial memory and data elecstate_test.ekb.create(1, 2); this->ekb_f.resize(2); @@ -71,21 +72,29 @@ TEST_F(TestHSolverPW, solve) // check solve() EXPECT_EQ(this->hs_f.initialed_psi, false); EXPECT_EQ(this->hs_d.initialed_psi, false); - this->hs_f.solve(&hamilt_test_f, psi_test_cf, &elecstate_test, method_test, true); + this->hs_f.solve(&hamilt_test_f, + psi_test_cf, + &elecstate_test, + method_test, + true); EXPECT_EQ(this->hs_f.initialed_psi, true); - for (int i = 0; i < psi_test_cf.size(); i++) - { + for (int i = 0; i < psi_test_cf.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i + 3); } EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[0], 4.0); EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[1], 7.0); - EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, 0.0); + EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, + 0.0); - this->hs_d.solve(&hamilt_test_d, psi_test_cd, &elecstate_test, method_test, true); + this->hs_d.solve(&hamilt_test_d, + psi_test_cd, + &elecstate_test, + method_test, + true); EXPECT_EQ(this->hs_d.initialed_psi, true); - EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, 0.0); - for (int i = 0; i < psi_test_cd.size(); i++) - { + EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, + 0.0); + for (int i = 0; i < psi_test_cd.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cd.get_pointer()[i].real(), i + 3); } EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[0], 4.0); @@ -96,21 +105,21 @@ TEST_F(TestHSolverPW, solve) this->hs_d.method = "dav"; this->hs_f.initialed_psi = false; this->hs_d.initialed_psi = false; - this->hs_f.initDiagh(psi_test_cf); - this->hs_d.initDiagh(psi_test_cd); + // this->hs_f.initDiagh(psi_test_cf); + // this->hs_d.initDiagh(psi_test_cd); // will not change state of initialed_psi in initDiagh EXPECT_EQ(this->hs_f.initialed_psi, false); EXPECT_EQ(this->hs_d.initialed_psi, false); // check hamiltSolvePsiK() this->hs_f.hamiltSolvePsiK(&hamilt_test_f, psi_test_cf, ekb_f.data()); - this->hs_d.hamiltSolvePsiK(&hamilt_test_d, psi_test_cd, elecstate_test.ekb.c); - for (int i = 0; i < psi_test_cf.size(); i++) - { + this->hs_d.hamiltSolvePsiK(&hamilt_test_d, + psi_test_cd, + elecstate_test.ekb.c); + for (int i = 0; i < psi_test_cf.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i + 4); } - for (int i = 0; i < psi_test_cd.size(); i++) - { + for (int i = 0; i < psi_test_cd.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i + 4); } EXPECT_DOUBLE_EQ(ekb_f[0], 5.0); @@ -131,17 +140,19 @@ TEST_F(TestHSolverPW, solve) // skip initializing Psi, Psi will not change this->hs_f.updatePsiK(&hamilt_test_f, psi_test_cf, 0); this->hs_d.updatePsiK(&hamilt_test_d, psi_test_cd, 0); - for (int i = 0; i < psi_test_cf.size(); i++) - { + for (int i = 0; i < psi_test_cf.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i + 4); } - for (int i = 0; i < psi_test_cd.size(); i++) - { + for (int i = 0; i < psi_test_cd.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cd.get_pointer()[i].real(), i + 4); } // check update_precondition() - this->hs_f.update_precondition(this->hs_f.precondition, 0, psi_test_cf.get_nbasis()); - this->hs_d.update_precondition(this->hs_d.precondition, 0, psi_test_cd.get_nbasis()); + this->hs_f.update_precondition(this->hs_f.precondition, + 0, + psi_test_cf.get_nbasis()); + this->hs_d.update_precondition(this->hs_d.precondition, + 0, + psi_test_cd.get_nbasis()); EXPECT_NEAR(this->hs_f.precondition[0], 2.414213657, 1e-8); EXPECT_NEAR(this->hs_f.precondition[1], 3.618033886, 1e-8); EXPECT_NEAR(this->hs_f.precondition[2], 6.236067772, 1e-8); @@ -197,21 +208,20 @@ TEST_F(TestHSolverPW, solve) #include "module_base/timer.h" int main(int argc, char **argv) { - ModuleBase::timer::disable(); - MPI_Init(&argc, &argv); - testing::InitGoogleTest(&argc, argv); + ModuleBase::timer::disable(); + MPI_Init(&argc, &argv); + testing::InitGoogleTest(&argc, argv); + + MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC); + MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK); + int result = RUN_ALL_TESTS(); - MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC); - MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK); - int result = RUN_ALL_TESTS(); - - MPI_Finalize(); - - return result; + MPI_Finalize(); + + return result; }*/ -TEST_F(TestHSolverPW, SolveLcaoInPW) -{ +TEST_F(TestHSolverPW, SolveLcaoInPW) { pwbk.nks = 1; // initial memory and data elecstate_test.ekb.create(1, 2); @@ -223,18 +233,21 @@ TEST_F(TestHSolverPW, SolveLcaoInPW) psi::Psi> transform_test_cf; // transform psi, the old wanf2, has 2 local basis and 3 pw basis. // so in principle the hcc has dimension 3*3 to diagonalize - // 2 lowest eigenvalues will be selected and save to psi + // 2 lowest eigenvalues will be selected and save to psi transform_test_cd.resize(1, 3, 3); transform_test_cf.resize(1, 3, 3); std::complex psi_value_d = {0.0, 0.0}; std::complex psi_value_f = {0.0, 0.0}; - for(int iband = 0; iband < transform_test_cd.get_nbands(); iband++) - { - for(int ibasis = 0; ibasis < transform_test_cd.get_nbasis(); ibasis++) - { - transform_test_cd.get_pointer()[iband * transform_test_cd.get_nbasis() + ibasis] = psi_value_d; - transform_test_cf.get_pointer()[iband * transform_test_cf.get_nbasis() + ibasis] = psi_value_f; + for (int iband = 0; iband < transform_test_cd.get_nbands(); iband++) { + for (int ibasis = 0; ibasis < transform_test_cd.get_nbasis(); + ibasis++) { + transform_test_cd + .get_pointer()[iband * transform_test_cd.get_nbasis() + ibasis] + = psi_value_d; + transform_test_cf + .get_pointer()[iband * transform_test_cf.get_nbasis() + ibasis] + = psi_value_f; psi_value_d += std::complex(1.0, 0.0); psi_value_f += std::complex(1.0, 0.0); } @@ -244,10 +257,14 @@ TEST_F(TestHSolverPW, SolveLcaoInPW) // check solve() elecstate_test.ekb.c[0] = 1.0; elecstate_test.ekb.c[1] = 2.0; - this->hs_f.solve(&hamilt_test_f, psi_test_cf, &elecstate_test, transform_test_cf, true); - EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, 0.0); - for (int i = 0; i < psi_test_cf.size(); i++) - { + this->hs_f.solve(&hamilt_test_f, + psi_test_cf, + &elecstate_test, + transform_test_cf, + true); + EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, + 0.0); + for (int i = 0; i < psi_test_cf.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i); } EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[0], 0.0); @@ -255,10 +272,14 @@ TEST_F(TestHSolverPW, SolveLcaoInPW) elecstate_test.ekb.c[0] = 1.0; elecstate_test.ekb.c[1] = 2.0; - this->hs_d.solve(&hamilt_test_d, psi_test_cd, &elecstate_test, transform_test_cd, true); - EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, 0.0); - for (int i = 0; i < psi_test_cd.size(); i++) - { + this->hs_d.solve(&hamilt_test_d, + psi_test_cd, + &elecstate_test, + transform_test_cd, + true); + EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist>::avg_iter, + 0.0); + for (int i = 0; i < psi_test_cd.size(); i++) { EXPECT_DOUBLE_EQ(psi_test_cd.get_pointer()[i].real(), i); } EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[0], 0.0); From 39052264dc74b5cb4e884b954f4edbe2963fbac1 Mon Sep 17 00:00:00 2001 From: Zhao Tianqi Date: Wed, 3 Jul 2024 21:37:28 +0800 Subject: [PATCH 2/2] Feature: out_pot in nscf calculation (#4517) * Feature: out_put in nscf calculation * add CASES * [pre-commit.ci lite] apply automatic fixes * reduce ecut to save space * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> --- .../module_esolver/esolver_ks_lcao_elec.cpp | 3 + source/module_esolver/esolver_ks_pw.cpp | 826 +++--- tests/integrate/117_PW_out_pot/INPUT | 2 +- .../117_PW_out_pot/refSPIN1_POT.cube | 1142 ++------ tests/integrate/117_PW_out_pot/result.ref | 6 +- tests/integrate/117_PW_out_pot_nscf/INPUT | 26 + tests/integrate/117_PW_out_pot_nscf/KPT | 4 + tests/integrate/117_PW_out_pot_nscf/STRU | 18 + tests/integrate/117_PW_out_pot_nscf/jd | 1 + .../117_PW_out_pot_nscf/refSPIN1_POT.cube | 169 ++ .../integrate/117_PW_out_pot_nscf/result.ref | 5 + tests/integrate/217_NO_out_pot/INPUT | 2 +- .../217_NO_out_pot/refSPIN1_POT.cube | 2598 ++--------------- tests/integrate/217_NO_out_pot/result.ref | 6 +- tests/integrate/217_NO_out_pot_nscf/INPUT | 27 + tests/integrate/217_NO_out_pot_nscf/KPT | 4 + tests/integrate/217_NO_out_pot_nscf/STRU | 22 + tests/integrate/217_NO_out_pot_nscf/jd | 1 + .../217_NO_out_pot_nscf/refSPIN1_POT.cube | 296 ++ .../integrate/217_NO_out_pot_nscf/result.ref | 5 + tests/integrate/CASES_CPU.txt | 2 + 21 files changed, 1484 insertions(+), 3681 deletions(-) create mode 100644 tests/integrate/117_PW_out_pot_nscf/INPUT create mode 100644 tests/integrate/117_PW_out_pot_nscf/KPT create mode 100644 tests/integrate/117_PW_out_pot_nscf/STRU create mode 100644 tests/integrate/117_PW_out_pot_nscf/jd create mode 100644 tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube create mode 100644 tests/integrate/117_PW_out_pot_nscf/result.ref create mode 100644 tests/integrate/217_NO_out_pot_nscf/INPUT create mode 100644 tests/integrate/217_NO_out_pot_nscf/KPT create mode 100644 tests/integrate/217_NO_out_pot_nscf/STRU create mode 100644 tests/integrate/217_NO_out_pot_nscf/jd create mode 100644 tests/integrate/217_NO_out_pot_nscf/refSPIN1_POT.cube create mode 100644 tests/integrate/217_NO_out_pot_nscf/result.ref diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index ff54dbfd7d..19c790021c 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -762,6 +762,9 @@ void ESolver_KS_LCAO::nscf(void) { this->cal_mag(istep, true); } + /// write potential + this->create_Output_Potential(0).write(); + return; } diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index c639e39ce3..065d8bd7f5 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -44,18 +44,15 @@ #include #include -namespace ModuleESolver -{ +namespace ModuleESolver { template -ESolver_KS_PW::ESolver_KS_PW() -{ +ESolver_KS_PW::ESolver_KS_PW() { this->classname = "ESolver_KS_PW"; this->basisname = "PW"; this->device = base_device::get_device_type(this->ctx); #if ((defined __CUDA) || (defined __ROCM)) - if (this->device == base_device::GpuDevice) - { + if (this->device == base_device::GpuDevice) { hsolver::createGpuBlasHandle(); hsolver::createGpuSolverHandle(); container::kernels::createGpuBlasHandle(); @@ -65,27 +62,23 @@ ESolver_KS_PW::ESolver_KS_PW() } template -ESolver_KS_PW::~ESolver_KS_PW() -{ +ESolver_KS_PW::~ESolver_KS_PW() { // delete HSolver and ElecState - if (this->phsol != nullptr) - { + if (this->phsol != nullptr) { delete reinterpret_cast*>(this->phsol); this->phsol = nullptr; } - if (this->pelec != nullptr) - { - delete reinterpret_cast*>(this->pelec); + if (this->pelec != nullptr) { + delete reinterpret_cast*>( + this->pelec); this->pelec = nullptr; } // delete Hamilt - if (this->p_hamilt != nullptr) - { + if (this->p_hamilt != nullptr) { delete reinterpret_cast*>(this->p_hamilt); this->p_hamilt = nullptr; } - if (this->device == base_device::GpuDevice) - { + if (this->device == base_device::GpuDevice) { #if defined(__CUDA) || defined(__ROCM) hsolver::destoryBLAShandle(); hsolver::destroyGpuSolverHandle(); @@ -94,34 +87,32 @@ ESolver_KS_PW::~ESolver_KS_PW() #endif delete reinterpret_cast*>(this->kspw_psi); } - if (GlobalV::precision_flag == "single") - { - delete reinterpret_cast, Device>*>(this->__kspw_psi); + if (GlobalV::precision_flag == "single") { + delete reinterpret_cast, Device>*>( + this->__kspw_psi); } delete this->psi; delete this->p_wf_init; } template -void ESolver_KS_PW::Init_GlobalC(Input& inp, UnitCell& ucell, pseudopot_cell_vnl& ppcell) -{ - // GlobalC is a historically left-over namespace, it is used to store global classes, - // including: - // pseudopot_cell_vnl: pseudopotential in cell, V non-local - // UnitCell: cell information with atomic properties - // Grid_Driver: +void ESolver_KS_PW::Init_GlobalC(Input& inp, + UnitCell& ucell, + pseudopot_cell_vnl& ppcell) { + // GlobalC is a historically left-over namespace, it is used to store global + // classes, including: pseudopot_cell_vnl: pseudopotential in cell, V + // non-local UnitCell: cell information with atomic properties Grid_Driver: // Parallel_Grid: // Parallel_Kpoints: // Restart: // Exx_Info: // Exx_Lip: - // GlobalC would be refactored out in the future. If there is better idea about how - // to organize information stored in classes above, please feel free to discuss with - // issue or pull request. + // GlobalC would be refactored out in the future. If there is better idea + // about how to organize information stored in classes above, please feel + // free to discuss with issue or pull request. - if (this->psi != nullptr) - { + if (this->psi != nullptr) { delete this->psi; } @@ -144,33 +135,32 @@ void ESolver_KS_PW::Init_GlobalC(Input& inp, UnitCell& ucell, pseudop this->pw_wfc->npwk_max, &(this->sf)); - this->kspw_psi = GlobalV::device_flag == "gpu" || GlobalV::precision_flag == "single" - ? new psi::Psi(this->psi[0]) - : reinterpret_cast*>(this->psi); + this->kspw_psi + = GlobalV::device_flag == "gpu" || GlobalV::precision_flag == "single" + ? new psi::Psi(this->psi[0]) + : reinterpret_cast*>(this->psi); - if (GlobalV::precision_flag == "single") - { - ModuleBase::Memory::record("Psi_single", sizeof(T) * this->psi[0].size()); + if (GlobalV::precision_flag == "single") { + ModuleBase::Memory::record("Psi_single", + sizeof(T) * this->psi[0].size()); } ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS"); } template -void ESolver_KS_PW::before_all_runners(Input& inp, UnitCell& ucell) -{ +void ESolver_KS_PW::before_all_runners(Input& inp, UnitCell& ucell) { // 1) call before_all_runners() of ESolver_KS ESolver_KS::before_all_runners(inp, ucell); // 2) initialize HSolver - if (this->phsol == nullptr) - { - this->phsol = new hsolver::HSolverPW(this->pw_wfc, &this->wf); + if (this->phsol == nullptr) { + this->phsol + = new hsolver::HSolverPW(this->pw_wfc, &this->wf); } // 3) initialize ElecState, - if (this->pelec == nullptr) - { + if (this->pelec == nullptr) { this->pelec = new elecstate::ElecStatePW(this->pw_wfc, &(this->chr), &(this->kv), @@ -188,8 +178,7 @@ void ESolver_KS_PW::before_all_runners(Input& inp, UnitCell& ucell) this->pelec->omega = ucell.omega; //! 6) initialize the potential. - if (this->pelec->pot == nullptr) - { + if (this->pelec->pot == nullptr) { this->pelec->pot = new elecstate::Potential(this->pw_rhod, this->pw_rho, &ucell, @@ -219,55 +208,69 @@ void ESolver_KS_PW::before_all_runners(Input& inp, UnitCell& ucell) this->Init_GlobalC(inp, ucell, GlobalC::ppcell); //! 9) setup occupations - if (GlobalV::ocp) - { - this->pelec->fixed_weights(GlobalV::ocp_kb, GlobalV::NBANDS, GlobalV::nelec); + if (GlobalV::ocp) { + this->pelec->fixed_weights(GlobalV::ocp_kb, + GlobalV::NBANDS, + GlobalV::nelec); } } template -void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) -{ +void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) { ModuleBase::TITLE("ESolver_KS_PW", "init_after_vc"); ModuleBase::timer::tick("ESolver_KS_PW", "init_after_vc"); ESolver_KS::init_after_vc(inp, ucell); - if (GlobalV::md_prec_level == 2) - { - this->pw_wfc->initgrids(ucell.lat0, ucell.latvec, this->pw_rho->nx, this->pw_rho->ny, this->pw_rho->nz); + if (GlobalV::md_prec_level == 2) { + this->pw_wfc->initgrids(ucell.lat0, + ucell.latvec, + this->pw_rho->nx, + this->pw_rho->ny, + this->pw_rho->nz); - this->pw_wfc->initparameters(false, inp.ecutwfc, this->kv.get_nks(), this->kv.kvec_d.data()); + this->pw_wfc->initparameters(false, + inp.ecutwfc, + this->kv.get_nks(), + this->kv.kvec_d.data()); #ifdef __MPI - if (INPUT.pw_seed > 0) - { - MPI_Allreduce(MPI_IN_PLACE, &this->pw_wfc->ggecut, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); + if (INPUT.pw_seed > 0) { + MPI_Allreduce(MPI_IN_PLACE, + &this->pw_wfc->ggecut, + 1, + MPI_DOUBLE, + MPI_MAX, + MPI_COMM_WORLD); } - // qianrui add 2021-8-13 to make different kpar parameters can get the same results + // qianrui add 2021-8-13 to make different kpar parameters can get the + // same results #endif this->pw_wfc->setuptransform(); - for (int ik = 0; ik < this->kv.get_nks(); ++ik) - { + for (int ik = 0; ik < this->kv.get_nks(); ++ik) { this->kv.ngk[ik] = this->pw_wfc->npwk[ik]; } - this->pw_wfc->collect_local_pw(inp.erf_ecut, inp.erf_height, inp.erf_sigma); + this->pw_wfc->collect_local_pw(inp.erf_ecut, + inp.erf_height, + inp.erf_sigma); delete this->phsol; - this->phsol = new hsolver::HSolverPW(this->pw_wfc, &this->wf); + this->phsol + = new hsolver::HSolverPW(this->pw_wfc, &this->wf); delete this->pelec; - this->pelec = new elecstate::ElecStatePW(this->pw_wfc, - &(this->chr), - (K_Vectors*)(&(this->kv)), - &ucell, - &GlobalC::ppcell, - this->pw_rhod, - this->pw_rho, - this->pw_big); + this->pelec + = new elecstate::ElecStatePW(this->pw_wfc, + &(this->chr), + (K_Vectors*)(&(this->kv)), + &ucell, + &GlobalC::ppcell, + this->pw_rhod, + this->pw_rho, + this->pw_big); this->pelec->charge->allocate(GlobalV::NSPIN); @@ -286,25 +289,33 @@ void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) // temporary this->Init_GlobalC(inp, ucell, GlobalC::ppcell); - } - else - { + } else { GlobalC::ppcell.init_vnl(ucell, this->pw_rhod); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "NON-LOCAL POTENTIAL"); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, + "NON-LOCAL POTENTIAL"); - this->pw_wfc->initgrids(ucell.lat0, ucell.latvec, this->pw_wfc->nx, this->pw_wfc->ny, this->pw_wfc->nz); + this->pw_wfc->initgrids(ucell.lat0, + ucell.latvec, + this->pw_wfc->nx, + this->pw_wfc->ny, + this->pw_wfc->nz); - this->pw_wfc->initparameters(false, INPUT.ecutwfc, this->kv.get_nks(), this->kv.kvec_d.data()); + this->pw_wfc->initparameters(false, + INPUT.ecutwfc, + this->kv.get_nks(), + this->kv.kvec_d.data()); - this->pw_wfc->collect_local_pw(inp.erf_ecut, inp.erf_height, inp.erf_sigma); + this->pw_wfc->collect_local_pw(inp.erf_ecut, + inp.erf_height, + inp.erf_sigma); this->p_wf_init->make_table(this->kv.get_nks(), &this->sf); } #ifdef USE_PAW - if (GlobalV::use_paw) - { - GlobalC::paw_cell.set_libpaw_ecut(INPUT.ecutwfc / 2.0, INPUT.ecutwfc / 2.0); // in Hartree + if (GlobalV::use_paw) { + GlobalC::paw_cell.set_libpaw_ecut(INPUT.ecutwfc / 2.0, + INPUT.ecutwfc / 2.0); // in Hartree GlobalC::paw_cell.set_libpaw_fft(this->pw_wfc->nx, this->pw_wfc->ny, this->pw_wfc->nz, @@ -315,8 +326,7 @@ void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) this->pw_wfc->numz); #ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { + if (GlobalV::RANK_IN_POOL == 0) { GlobalC::paw_cell.prepare_paw(); } #else @@ -328,12 +338,10 @@ void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) std::vector> rhoijselect; std::vector nrhoijsel; #ifdef __MPI - if (GlobalV::RANK_IN_POOL == 0) - { + if (GlobalV::RANK_IN_POOL == 0) { GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < ucell.nat; iat++) - { + for (int iat = 0; iat < ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -344,8 +352,7 @@ void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) #else GlobalC::paw_cell.get_rhoijp(rhoijp, rhoijselect, nrhoijsel); - for (int iat = 0; iat < ucell.nat; iat++) - { + for (int iat = 0; iat < ucell.nat; iat++) { GlobalC::paw_cell.set_rhoij(iat, nrhoijsel[iat], rhoijselect[iat].size(), @@ -360,16 +367,13 @@ void ESolver_KS_PW::init_after_vc(Input& inp, UnitCell& ucell) } template -void ESolver_KS_PW::before_scf(const int istep) -{ +void ESolver_KS_PW::before_scf(const int istep) { ModuleBase::TITLE("ESolver_KS_PW", "before_scf"); - if (GlobalC::ucell.cell_parameter_updated) - { + if (GlobalC::ucell.cell_parameter_updated) { this->init_after_vc(INPUT, GlobalC::ucell); } - if (GlobalC::ucell.ionic_position_updated) - { + if (GlobalC::ucell.ionic_position_updated) { this->CE.update_all_dis(GlobalC::ucell); this->CE.extrapolate_charge( #ifdef __MPI @@ -383,49 +387,48 @@ void ESolver_KS_PW::before_scf(const int istep) // init Hamilt, this should be allocated before each scf loop // Operators in HamiltPW should be reallocated once cell changed // delete Hamilt if not first scf - if (this->p_hamilt != nullptr) - { + if (this->p_hamilt != nullptr) { delete reinterpret_cast*>(this->p_hamilt); this->p_hamilt = nullptr; } // allocate HamiltPW - if (this->p_hamilt == nullptr) - { - this->p_hamilt = new hamilt::HamiltPW(this->pelec->pot, this->pw_wfc, &this->kv); + if (this->p_hamilt == nullptr) { + this->p_hamilt = new hamilt::HamiltPW(this->pelec->pot, + this->pw_wfc, + &this->kv); } //---------------------------------------------------------- // about vdw, jiyy add vdwd3 and linpz add vdwd2 //---------------------------------------------------------- auto vdw_solver = vdw::make_vdw(GlobalC::ucell, INPUT); - if (vdw_solver != nullptr) - { + if (vdw_solver != nullptr) { this->pelec->f_en.evdw = vdw_solver->get_energy(); } // calculate ewald energy - if (!GlobalV::test_skip_ewald) - { - this->pelec->f_en.ewald_energy = H_Ewald_pw::compute_ewald(GlobalC::ucell, this->pw_rhod, this->sf.strucFac); + if (!GlobalV::test_skip_ewald) { + this->pelec->f_en.ewald_energy + = H_Ewald_pw::compute_ewald(GlobalC::ucell, + this->pw_rhod, + this->sf.strucFac); } //! cal_ux should be called before init_scf because //! the direction of ux is used in noncoline_rho - if (GlobalV::NSPIN == 4 && GlobalV::DOMAG) - { + if (GlobalV::NSPIN == 4 && GlobalV::DOMAG) { GlobalC::ucell.cal_ux(); } //! calculate the total local pseudopotential in real space this->pelec->init_scf(istep, this->sf.strucFac); - if (GlobalV::out_chg == 2) - { - for (int is = 0; is < GlobalV::NSPIN; is++) - { + if (GlobalV::out_chg == 2) { + for (int is = 0; is < GlobalV::NSPIN; is++) { std::stringstream ss; - ss << GlobalV::global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube"; + ss << GlobalV::global_out_dir << "SPIN" << is + 1 + << "_CHG_INI.cube"; ModuleIO::write_rho( #ifdef __MPI this->pw_big->bz, @@ -461,17 +464,22 @@ void ESolver_KS_PW::before_scf(const int istep) this->pw_rho->nz, this->pelec->pot->get_effective_v()); - //! Symmetry_rho should behind init_scf, because charge should be initialized first. - //! liuyu comment: Symmetry_rho should be located between init_rho and v_of_rho? + //! Symmetry_rho should behind init_scf, because charge should be + //! initialized first. liuyu comment: Symmetry_rho should be located between + //! init_rho and v_of_rho? Symmetry_rho srho; - for (int is = 0; is < GlobalV::NSPIN; is++) - { - srho.begin(is, *(this->pelec->charge), this->pw_rhod, GlobalC::Pgrid, GlobalC::ucell.symm); + for (int is = 0; is < GlobalV::NSPIN; is++) { + srho.begin(is, + *(this->pelec->charge), + this->pw_rhod, + GlobalC::Pgrid, + GlobalC::ucell.symm); } // liuyu move here 2023-10-09 // D in uspp need vloc, thus behind init_scf() - // calculate the effective coefficient matrix for non-local pseudopotential projectors + // calculate the effective coefficient matrix for non-local pseudopotential + // projectors ModuleBase::matrix veff = this->pelec->pot->get_effective_v(); GlobalC::ppcell.cal_effective_D(veff, this->pw_rhod, GlobalC::ucell); @@ -479,64 +487,60 @@ void ESolver_KS_PW::before_scf(const int istep) // after init_rho (in pelec->init_scf), we have rho now. // before hamilt2density, we update Hk and initialize psi - // before_scf function will be called everytime before scf. However, once atomic coordinates changed, - // structure factor will change, therefore all atomwise properties will change. So we need to reinitialize - // psi every time before scf. But for random wavefunction, we dont, because random wavefunction is not - // related to atomic coordinates. - // What the old strategy does is only to initialize for once... - if (((GlobalV::init_wfc == "random") && (istep == 0)) || (GlobalV::init_wfc != "random")) - { - this->p_wf_init->initialize_psi(this->psi, this->kspw_psi, this->p_hamilt, GlobalV::ofs_running); + // before_scf function will be called everytime before scf. However, once + // atomic coordinates changed, structure factor will change, therefore all + // atomwise properties will change. So we need to reinitialize psi every + // time before scf. But for random wavefunction, we dont, because random + // wavefunction is not related to atomic coordinates. What the old strategy + // does is only to initialize for once... + if (((GlobalV::init_wfc == "random") && (istep == 0)) + || (GlobalV::init_wfc != "random")) { + this->p_wf_init->initialize_psi(this->psi, + this->kspw_psi, + this->p_hamilt, + GlobalV::ofs_running); } } template -void ESolver_KS_PW::others(const int istep) -{ +void ESolver_KS_PW::others(const int istep) { ModuleBase::TITLE("ESolver_KS_PW", "others"); const std::string cal_type = GlobalV::CALCULATION; - if (cal_type == "test_memory") - { + if (cal_type == "test_memory") { Cal_Test::test_memory(this->pw_rho, this->pw_wfc, this->p_chgmix->get_mixing_mode(), this->p_chgmix->get_mixing_ndim()); - } - else if (cal_type == "gen_bessel") - { + } else if (cal_type == "gen_bessel") { Numerical_Descriptor nc; nc.output_descriptor(this->psi[0], INPUT.bessel_descriptor_lmax, INPUT.bessel_descriptor_rcut, INPUT.bessel_descriptor_tolerence, this->kv.get_nks()); - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "GENERATE DESCRIPTOR FOR DEEPKS"); - } - else if (cal_type == "nscf") - { + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, + "GENERATE DESCRIPTOR FOR DEEPKS"); + } else if (cal_type == "nscf") { this->nscf(); - } - else - { - ModuleBase::WARNING_QUIT("ESolver_KS_PW::others", "CALCULATION type not supported"); + } else { + ModuleBase::WARNING_QUIT("ESolver_KS_PW::others", + "CALCULATION type not supported"); } return; } template -void ESolver_KS_PW::iter_init(const int istep, const int iter) -{ - if (iter == 1) - { +void ESolver_KS_PW::iter_init(const int istep, const int iter) { + if (iter == 1) { this->p_chgmix->init_mixing(); this->p_chgmix->mixing_restart_step = GlobalV::SCF_NMAX + 1; } // for mixing restart - if (iter == this->p_chgmix->mixing_restart_step && GlobalV::MIXING_RESTART > 0.0) - { + if (iter == this->p_chgmix->mixing_restart_step + && GlobalV::MIXING_RESTART > 0.0) { this->p_chgmix->init_mixing(); } // mohan move harris functional to here, 2012-06-05 @@ -545,77 +549,76 @@ void ESolver_KS_PW::iter_init(const int istep, const int iter) //(2) save change density as previous charge, // prepared fox mixing. - if (GlobalV::MY_STOGROUP == 0) - { + if (GlobalV::MY_STOGROUP == 0) { this->pelec->charge->save_rho_before_sum_band(); } } // Temporary, it should be replaced by hsolver later. template -void ESolver_KS_PW::hamilt2density(const int istep, const int iter, const double ethr) -{ +void ESolver_KS_PW::hamilt2density(const int istep, + const int iter, + const double ethr) { ModuleBase::timer::tick("ESolver_KS_PW", "hamilt2density"); - if (this->phsol != nullptr) - { + if (this->phsol != nullptr) { // reset energy this->pelec->f_en.eband = 0.0; 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 (iter == 1) - hsolver::DiagoIterAssist::need_subspace = ((istep == 0 || istep == 1) && iter == 1) ? false : true; + hsolver::DiagoIterAssist::need_subspace + = ((istep == 0 || istep == 1) && iter == 1) ? false : true; hsolver::DiagoIterAssist::SCF_ITER = iter; hsolver::DiagoIterAssist::PW_DIAG_THR = ethr; - hsolver::DiagoIterAssist::PW_DIAG_NMAX = GlobalV::PW_DIAG_NMAX; + hsolver::DiagoIterAssist::PW_DIAG_NMAX + = GlobalV::PW_DIAG_NMAX; - if (GlobalV::BASIS_TYPE != "lcao_in_pw") - { + if (GlobalV::BASIS_TYPE != "lcao_in_pw") { // from HSolverPW - this->phsol->solve(this->p_hamilt, // hamilt::Hamilt* pHamilt, - this->kspw_psi[0], // psi::Psi& psi, - this->pelec, // elecstate::ElecState* pelec, - GlobalV::KS_SOLVER); // const std::string method_in, - } - else - { - // It is not a good choice to overload another solve function here, this will spoil the concept of - // multiple inheritance and polymorphism. But for now, we just do it in this way. - // In the future, there will be a series of class ESolver_KS_LCAO_PW, HSolver_LCAO_PW and so on. - std::weak_ptr> psig = this->p_wf_init->get_psig(); - - if (psig.expired()) - { - ModuleBase::WARNING_QUIT("ESolver_KS_PW::hamilt2density", "psig lifetime is expired"); + this->phsol->solve( + this->p_hamilt, // hamilt::Hamilt* pHamilt, + this->kspw_psi[0], // psi::Psi& psi, + this->pelec, // elecstate::ElecState* pelec, + GlobalV::KS_SOLVER); // const std::string method_in, + } else { + // It is not a good choice to overload another solve function here, + // this will spoil the concept of multiple inheritance and + // polymorphism. But for now, we just do it in this way. In the + // future, there will be a series of class ESolver_KS_LCAO_PW, + // HSolver_LCAO_PW and so on. + std::weak_ptr> psig + = this->p_wf_init->get_psig(); + + if (psig.expired()) { + ModuleBase::WARNING_QUIT("ESolver_KS_PW::hamilt2density", + "psig lifetime is expired"); } // from HSolverPW - this->phsol->solve(this->p_hamilt, // hamilt::Hamilt* pHamilt, - this->kspw_psi[0], // psi::Psi& psi, - this->pelec, // elecstate::ElecState* pelec, - psig.lock().get()[0]); // psi::Psi& transform, + this->phsol->solve( + this->p_hamilt, // hamilt::Hamilt* pHamilt, + this->kspw_psi[0], // psi::Psi& psi, + this->pelec, // elecstate::ElecState* pelec, + psig.lock().get()[0]); // psi::Psi& transform, } - if (GlobalV::out_bandgap) - { - if (!GlobalV::TWO_EFERMI) - { + if (GlobalV::out_bandgap) { + if (!GlobalV::TWO_EFERMI) { this->pelec->cal_bandgap(); - } - else - { + } else { this->pelec->cal_bandgap_updw(); } } - } - else - { - ModuleBase::WARNING_QUIT("ESolver_KS_PW", "HSolver has not been initialed!"); + } else { + ModuleBase::WARNING_QUIT("ESolver_KS_PW", + "HSolver has not been initialed!"); } // add exx #ifdef __LCAO #ifdef __EXX - this->pelec->set_exx(GlobalC::exx_lip.get_exx_energy()); // Peize Lin add 2019-03-09 + this->pelec->set_exx( + GlobalC::exx_lip.get_exx_energy()); // Peize Lin add 2019-03-09 #endif #endif @@ -625,9 +628,12 @@ void ESolver_KS_PW::hamilt2density(const int istep, const int iter, c this->pelec->cal_energies(1); Symmetry_rho srho; - for (int is = 0; is < GlobalV::NSPIN; is++) - { - srho.begin(is, *(this->pelec->charge), this->pw_rhod, GlobalC::Pgrid, GlobalC::ucell.symm); + for (int is = 0; is < GlobalV::NSPIN; is++) { + srho.begin(is, + *(this->pelec->charge), + this->pw_rhod, + GlobalC::Pgrid, + GlobalC::ucell.symm); } // compute magnetization, only for LSDA(spin==2) @@ -646,31 +652,26 @@ void ESolver_KS_PW::hamilt2density(const int istep, const int iter, c // Temporary, it should be rewritten with Hamilt class. template -void ESolver_KS_PW::update_pot(const int istep, const int iter) -{ - if (!this->conv_elec) - { - if (GlobalV::NSPIN == 4) - { +void ESolver_KS_PW::update_pot(const int istep, const int iter) { + if (!this->conv_elec) { + if (GlobalV::NSPIN == 4) { GlobalC::ucell.cal_ux(); } - this->pelec->pot->update_from_charge(this->pelec->charge, &GlobalC::ucell); + this->pelec->pot->update_from_charge(this->pelec->charge, + &GlobalC::ucell); this->pelec->f_en.descf = this->pelec->cal_delta_escf(); - } - else - { + } else { this->pelec->cal_converged(); } } template -void ESolver_KS_PW::iter_finish(const int iter) -{ +void ESolver_KS_PW::iter_finish(const int iter) { // liuyu 2023-10-24 // D in uspp need vloc, thus needs update when veff updated - // calculate the effective coefficient matrix for non-local pseudopotential projectors - if (GlobalV::use_uspp) - { + // calculate the effective coefficient matrix for non-local pseudopotential + // projectors + if (GlobalV::use_uspp) { ModuleBase::matrix veff = this->pelec->pot->get_effective_v(); GlobalC::ppcell.cal_effective_D(veff, this->pw_rhod, GlobalC::ucell); } @@ -681,45 +682,42 @@ void ESolver_KS_PW::iter_finish(const int iter) this->pelec->cal_energies(2); bool print = false; - if (this->out_freq_elec && iter % this->out_freq_elec == 0) - { + if (this->out_freq_elec && iter % this->out_freq_elec == 0) { print = true; } - if (print == true) - { - if (GlobalV::out_chg > 0) - { - for (int is = 0; is < GlobalV::NSPIN; is++) - { + if (print == true) { + if (GlobalV::out_chg > 0) { + for (int is = 0; is < GlobalV::NSPIN; is++) { this->create_Output_Rho(is, iter, "tmp_").write(); - if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) - { + if (XC_Functional::get_func_type() == 3 + || XC_Functional::get_func_type() == 5) { this->create_Output_Kin(is, iter, "tmp_").write(); } } } // output wavefunctions - if (this->wf.out_wfc_pw == 1 || this->wf.out_wfc_pw == 2) - { + if (this->wf.out_wfc_pw == 1 || this->wf.out_wfc_pw == 2) { std::stringstream ssw; ssw << GlobalV::global_out_dir << "WAVEFUNC"; // mohan update 2011-02-21 // qianrui update 2020-10-17 - ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc); - // ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"write wave functions into file WAVEFUNC.dat"); + ModuleIO::write_wfc_pw(ssw.str(), + this->psi[0], + this->kv, + this->pw_wfc); + // ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"write wave + // functions into file WAVEFUNC.dat"); } } } template -void ESolver_KS_PW::after_scf(const int istep) -{ +void ESolver_KS_PW::after_scf(const int istep) { this->create_Output_Potential(istep).write(); // save charge difference into files for charge extrapolation - if (GlobalV::CALCULATION != "scf") - { + if (GlobalV::CALCULATION != "scf") { this->CE.save_files(istep, GlobalC::ucell, #ifdef __MPI @@ -729,116 +727,116 @@ void ESolver_KS_PW::after_scf(const int istep) &this->sf); } - if (GlobalV::out_chg) - { - for (int is = 0; is < GlobalV::NSPIN; is++) - { + if (GlobalV::out_chg) { + for (int is = 0; is < GlobalV::NSPIN; is++) { this->create_Output_Rho(is, istep).write(); - if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) - { + if (XC_Functional::get_func_type() == 3 + || XC_Functional::get_func_type() == 5) { this->create_Output_Kin(is, istep).write(); } } } - if (this->wf.out_wfc_pw == 1 || this->wf.out_wfc_pw == 2) - { + if (this->wf.out_wfc_pw == 1 || this->wf.out_wfc_pw == 2) { std::stringstream ssw; ssw << GlobalV::global_out_dir << "WAVEFUNC"; ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc); } - ModuleIO::output_convergence_after_scf(this->conv_elec, this->pelec->f_en.etot); + ModuleIO::output_convergence_after_scf(this->conv_elec, + this->pelec->f_en.etot); ModuleIO::output_efermi(this->conv_elec, this->pelec->eferm.ef); - if (GlobalV::OUT_LEVEL != "m") - { + if (GlobalV::OUT_LEVEL != "m") { this->pelec->print_eigenvalue(GlobalV::ofs_running); } - if (this->device == base_device::GpuDevice) - { - castmem_2d_d2h_op()(this->psi[0].get_device(), - this->kspw_psi[0].get_device(), - this->psi[0].get_pointer() - this->psi[0].get_psi_bias(), - this->kspw_psi[0].get_pointer() - this->kspw_psi[0].get_psi_bias(), - this->psi[0].size()); + if (this->device == base_device::GpuDevice) { + castmem_2d_d2h_op()( + this->psi[0].get_device(), + this->kspw_psi[0].get_device(), + this->psi[0].get_pointer() - this->psi[0].get_psi_bias(), + this->kspw_psi[0].get_pointer() - this->kspw_psi[0].get_psi_bias(), + this->psi[0].size()); } - // Get bands_to_print through public function of INPUT (returns a const pointer to string) + // Get bands_to_print through public function of INPUT (returns a const + // pointer to string) std::string bands_to_print = *INPUT.get_bands_to_print(); - if (!bands_to_print.empty()) - { + if (!bands_to_print.empty()) { std::vector out_band_kb; Input_Conv::parse_expression(bands_to_print, out_band_kb); - // bands_picked is a vector of 0s and 1s, where 1 means the band is picked to output + // bands_picked is a vector of 0s and 1s, where 1 means the band is + // picked to output std::vector bands_picked; bands_picked.resize(this->kspw_psi->get_nbands()); - ModuleBase::GlobalFunc::ZEROS(bands_picked.data(), this->kspw_psi->get_nbands()); + ModuleBase::GlobalFunc::ZEROS(bands_picked.data(), + this->kspw_psi->get_nbands()); // Check if length of out_band_kb is valid - if (static_cast(out_band_kb.size()) > this->kspw_psi->get_nbands()) - { + if (static_cast(out_band_kb.size()) + > this->kspw_psi->get_nbands()) { ModuleBase::WARNING_QUIT( "ESolver_KS_PW::after_scf", - "The number of bands specified by `bands_to_print` in the INPUT file exceeds `nbands`!"); + "The number of bands specified by `bands_to_print` in the " + "INPUT file exceeds `nbands`!"); } // Check if all elements in bands_picked are 0 or 1 - for (int value: out_band_kb) - { - if (value != 0 && value != 1) - { + for (int value: out_band_kb) { + if (value != 0 && value != 1) { ModuleBase::WARNING_QUIT( "ESolver_KS_PW::after_scf", - "The elements of `bands_to_print` must be either 0 or 1. Invalid values found!"); + "The elements of `bands_to_print` must be either 0 or 1. " + "Invalid values found!"); } } // Fill bands_picked with values from out_band_kb, converting to int // Remaining bands are already set to 0 - int length = std::min(static_cast(out_band_kb.size()), this->kspw_psi->get_nbands()); - for (int i = 0; i < length; ++i) - { + int length = std::min(static_cast(out_band_kb.size()), + this->kspw_psi->get_nbands()); + for (int i = 0; i < length; ++i) { // out_band_kb rely on function parse_expression from input_conv.cpp // Initially designed for ocp_set, which can be double bands_picked[i] = static_cast(out_band_kb[i]); } - std::complex* wfcr = new std::complex[this->pw_rho->nxyz]; + std::complex* wfcr + = new std::complex[this->pw_rho->nxyz]; double* rho_band = new double[this->pw_rho->nxyz]; - for (int ib = 0; ib < this->kspw_psi->get_nbands(); ++ib) - { + for (int ib = 0; ib < this->kspw_psi->get_nbands(); ++ib) { // Skip the loop iteration if bands_picked[ib] is 0 - if (!bands_picked[ib]) - { + if (!bands_picked[ib]) { continue; } - for (int i = 0; i < this->pw_rho->nxyz; i++) - { + for (int i = 0; i < this->pw_rho->nxyz; i++) { // Initialize rho_band to zero for each band rho_band[i] = 0.0; } - for (int ik = 0; ik < this->kv.get_nks(); ik++) - { + for (int ik = 0; ik < this->kv.get_nks(); ik++) { this->psi->fix_k(ik); - this->pw_wfc->recip_to_real(this->ctx, &psi[0](ib, 0), wfcr, ik); + this->pw_wfc->recip_to_real(this->ctx, + &psi[0](ib, 0), + wfcr, + ik); - double w1 = static_cast(this->kv.wk[ik] / GlobalC::ucell.omega); + double w1 = static_cast(this->kv.wk[ik] + / GlobalC::ucell.omega); - for (int i = 0; i < this->pw_rho->nxyz; i++) - { + for (int i = 0; i < this->pw_rho->nxyz; i++) { rho_band[i] += std::norm(wfcr[i]) * w1; } } std::stringstream ssc; - ssc << GlobalV::global_out_dir << "band" << ib + 1 << ".cube"; // band index starts from 1 + ssc << GlobalV::global_out_dir << "band" << ib + 1 + << ".cube"; // band index starts from 1 ModuleIO::write_rho( #ifdef __MPI @@ -865,24 +863,24 @@ void ESolver_KS_PW::after_scf(const int istep) } template -double ESolver_KS_PW::cal_energy() -{ +double ESolver_KS_PW::cal_energy() { return this->pelec->f_en.etot; } template -void ESolver_KS_PW::cal_force(ModuleBase::matrix& force) -{ +void ESolver_KS_PW::cal_force(ModuleBase::matrix& force) { Forces ff(GlobalC::ucell.nat); - if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single") - { - delete reinterpret_cast, Device>*>(this->__kspw_psi); + if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single") { + delete reinterpret_cast, Device>*>( + this->__kspw_psi); } // Refresh __kspw_psi - this->__kspw_psi = GlobalV::precision_flag == "single" - ? new psi::Psi, Device>(this->kspw_psi[0]) - : reinterpret_cast, Device>*>(this->kspw_psi); + this->__kspw_psi + = GlobalV::precision_flag == "single" + ? new psi::Psi, Device>(this->kspw_psi[0]) + : reinterpret_cast, Device>*>( + this->kspw_psi); // Calculate forces ff.cal_force(force, @@ -896,18 +894,19 @@ void ESolver_KS_PW::cal_force(ModuleBase::matrix& force) } template -void ESolver_KS_PW::cal_stress(ModuleBase::matrix& stress) -{ +void ESolver_KS_PW::cal_stress(ModuleBase::matrix& stress) { Stress_PW ss(this->pelec); - if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single") - { - delete reinterpret_cast, Device>*>(this->__kspw_psi); + if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single") { + delete reinterpret_cast, Device>*>( + this->__kspw_psi); } // Refresh __kspw_psi - this->__kspw_psi = GlobalV::precision_flag == "single" - ? new psi::Psi, Device>(this->kspw_psi[0]) - : reinterpret_cast, Device>*>(this->kspw_psi); + this->__kspw_psi + = GlobalV::precision_flag == "single" + ? new psi::Psi, Device>(this->kspw_psi[0]) + : reinterpret_cast, Device>*>( + this->kspw_psi); ss.cal_stress(stress, GlobalC::ucell, &GlobalC::ppcell, @@ -921,49 +920,71 @@ void ESolver_KS_PW::cal_stress(ModuleBase::matrix& stress) // external stress double unit_transform = 0.0; - unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8; - double external_stress[3] = {GlobalV::PRESS1, GlobalV::PRESS2, GlobalV::PRESS3}; - for (int i = 0; i < 3; i++) - { + unit_transform + = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8; + double external_stress[3] + = {GlobalV::PRESS1, GlobalV::PRESS2, GlobalV::PRESS3}; + for (int i = 0; i < 3; i++) { stress(i, i) -= external_stress[i] / unit_transform; } GlobalV::PRESSURE = (stress(0, 0) + stress(1, 1) + stress(2, 2)) / 3; } template -void ESolver_KS_PW::after_all_runners() -{ - GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl; +void ESolver_KS_PW::after_all_runners() { + GlobalV::ofs_running << "\n\n --------------------------------------------" + << std::endl; GlobalV::ofs_running << std::setprecision(16); - GlobalV::ofs_running << " !FINAL_ETOT_IS " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl; - GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; + GlobalV::ofs_running << " !FINAL_ETOT_IS " + << this->pelec->f_en.etot * ModuleBase::Ry_to_eV + << " eV" << std::endl; + GlobalV::ofs_running << " --------------------------------------------\n\n" + << std::endl; - if (INPUT.out_dos != 0 || INPUT.out_band[0] != 0) - { + if (INPUT.out_dos != 0 || INPUT.out_band[0] != 0) { GlobalV::ofs_running << "\n\n\n\n"; - GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " | Post-processing of data: |" << std::endl; - GlobalV::ofs_running << " | DOS (density of states) and bands will be output here. |" << std::endl; - GlobalV::ofs_running << " | If atomic orbitals are used, Mulliken charge analysis can be done. |" << std::endl; - GlobalV::ofs_running << " | Also the .bxsf file containing fermi surface information can be |" << std::endl; - GlobalV::ofs_running << " | done here. |" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; + GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" + ">>>>>>>>>>>>>>>>>>>>>>>>>" + << std::endl; + GlobalV::ofs_running << " | " + " |" + << std::endl; + GlobalV::ofs_running << " | Post-processing of data: " + " |" + << std::endl; + GlobalV::ofs_running << " | DOS (density of states) and bands will be " + "output here. |" + << std::endl; + GlobalV::ofs_running << " | If atomic orbitals are used, Mulliken " + "charge analysis can be done. |" + << std::endl; + GlobalV::ofs_running << " | Also the .bxsf file containing fermi " + "surface information can be |" + << std::endl; + GlobalV::ofs_running << " | done here. " + " |" + << std::endl; + GlobalV::ofs_running << " | " + " |" + << std::endl; + GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" + "<<<<<<<<<<<<<<<<<<<<<<<<<" + << std::endl; GlobalV::ofs_running << "\n\n\n\n"; } int nspin0 = 1; - if (GlobalV::NSPIN == 2) - { + if (GlobalV::NSPIN == 2) { nspin0 = 2; } //! print occupation in istate.info - ModuleIO::write_istate_info(this->pelec->ekb, this->pelec->wg, this->kv, &(GlobalC::Pkpoints)); + ModuleIO::write_istate_info(this->pelec->ekb, + this->pelec->wg, + this->kv, + &(GlobalC::Pkpoints)); //! compute density of states - if (INPUT.out_dos) - { + if (INPUT.out_dos) { ModuleIO::write_dos_pw(this->pelec->ekb, this->pelec->wg, this->kv, @@ -971,26 +992,26 @@ void ESolver_KS_PW::after_all_runners() INPUT.dos_scale, INPUT.dos_sigma); - if (nspin0 == 1) - { - GlobalV::ofs_running << " Fermi energy is " << this->pelec->eferm.ef << " Rydberg" << std::endl; - } - else if (nspin0 == 2) - { - GlobalV::ofs_running << " Fermi energy (spin = 1) is " << this->pelec->eferm.ef_up << " Rydberg" + if (nspin0 == 1) { + GlobalV::ofs_running << " Fermi energy is " << this->pelec->eferm.ef + << " Rydberg" << std::endl; + } else if (nspin0 == 2) { + GlobalV::ofs_running << " Fermi energy (spin = 1) is " + << this->pelec->eferm.ef_up << " Rydberg" << std::endl; - GlobalV::ofs_running << " Fermi energy (spin = 2) is " << this->pelec->eferm.ef_dw << " Rydberg" + GlobalV::ofs_running << " Fermi energy (spin = 2) is " + << this->pelec->eferm.ef_dw << " Rydberg" << std::endl; } } if (INPUT.out_band[0]) // pengfei 2014-10-13 { - for (int is = 0; is < nspin0; is++) - { + for (int is = 0; is < nspin0; is++) { std::stringstream ss2; ss2 << GlobalV::global_out_dir << "BANDS_" << is + 1 << ".dat"; - GlobalV::ofs_running << "\n Output bands in file: " << ss2.str() << std::endl; + GlobalV::ofs_running << "\n Output bands in file: " << ss2.str() + << std::endl; ModuleIO::nscf_band(is, ss2.str(), GlobalV::NBANDS, @@ -1002,38 +1023,51 @@ void ESolver_KS_PW::after_all_runners() } } - if (GlobalV::BASIS_TYPE == "pw" && winput::out_spillage) // xiaohui add 2013-09-01 + if (GlobalV::BASIS_TYPE == "pw" + && winput::out_spillage) // xiaohui add 2013-09-01 { // calculate spillage value. - // ! Print out overlap before spillage optimization to generate atomic orbitals - if (winput::out_spillage <= 2) - { - for (int i = 0; i < INPUT.bessel_nao_rcuts.size(); i++) - { - if (GlobalV::MY_RANK == 0) - { - std::cout << "update value: bessel_nao_rcut <- " << std::fixed << INPUT.bessel_nao_rcuts[i] + // ! Print out overlap before spillage optimization to generate atomic + // orbitals + if (winput::out_spillage <= 2) { + for (int i = 0; i < INPUT.bessel_nao_rcuts.size(); i++) { + if (GlobalV::MY_RANK == 0) { + std::cout << "update value: bessel_nao_rcut <- " + << std::fixed << INPUT.bessel_nao_rcuts[i] << " a.u." << std::endl; } INPUT.bessel_nao_rcut = INPUT.bessel_nao_rcuts[i]; Numerical_Basis numerical_basis; - numerical_basis.output_overlap(this->psi[0], this->sf, this->kv, this->pw_wfc, GlobalC::ucell); + numerical_basis.output_overlap(this->psi[0], + this->sf, + this->kv, + this->pw_wfc, + GlobalC::ucell); } - ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "BASIS OVERLAP (Q and S) GENERATION."); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, + "BASIS OVERLAP (Q and S) GENERATION."); } } //! Print out wave functions in real space if (this->wf.out_wfc_r == 1) // Peize Lin add 2021.11.21 { - ModuleIO::write_psi_r_1(this->psi[0], this->pw_wfc, "wfc_realspace", true, this->kv); + ModuleIO::write_psi_r_1(this->psi[0], + this->pw_wfc, + "wfc_realspace", + true, + this->kv); } //! Use Kubo-Greenwood method to compute conductivities - if (INPUT.cal_cond) - { - EleCond elec_cond(&GlobalC::ucell, &this->kv, this->pelec, this->pw_wfc, this->psi, &GlobalC::ppcell); + if (INPUT.cal_cond) { + EleCond elec_cond(&GlobalC::ucell, + &this->kv, + this->pelec, + this->pw_wfc, + this->psi, + &GlobalC::ppcell); elec_cond.KG(INPUT.cond_smear, INPUT.cond_fwhm, INPUT.cond_wcut, @@ -1045,23 +1079,23 @@ void ESolver_KS_PW::after_all_runners() } template -void ESolver_KS_PW::hamilt2estates(const double ethr) -{ - if (this->phsol != nullptr) - { +void ESolver_KS_PW::hamilt2estates(const double ethr) { + if (this->phsol != nullptr) { hsolver::DiagoIterAssist::need_subspace = false; hsolver::DiagoIterAssist::PW_DIAG_THR = ethr; - this->phsol->solve(this->p_hamilt, this->kspw_psi[0], this->pelec, GlobalV::KS_SOLVER, true); - } - else - { - ModuleBase::WARNING_QUIT("ESolver_KS_PW", "HSolver has not been initialed!"); + this->phsol->solve(this->p_hamilt, + this->kspw_psi[0], + this->pelec, + GlobalV::KS_SOLVER, + true); + } else { + ModuleBase::WARNING_QUIT("ESolver_KS_PW", + "HSolver has not been initialed!"); } } template -void ESolver_KS_PW::nscf() -{ +void ESolver_KS_PW::nscf() { ModuleBase::TITLE("ESolver_KS_PW", "nscf"); ModuleBase::timer::tick("ESolver_KS_PW", "nscf"); @@ -1071,9 +1105,10 @@ void ESolver_KS_PW::nscf() //! 2) setup the parameters for diagonalization double diag_ethr = GlobalV::PW_DIAG_THR; - if (diag_ethr - 1e-2 > -1e-5) - { - diag_ethr = std::max(1e-13, 0.1 * std::min(1e-2, GlobalV::SCF_THR / GlobalV::nelec)); + if (diag_ethr - 1e-2 > -1e-5) { + diag_ethr + = std::max(1e-13, + 0.1 * std::min(1e-2, GlobalV::SCF_THR / GlobalV::nelec)); } GlobalV::ofs_running << " PW_DIAG_THR = " << diag_ethr << std::endl; @@ -1082,58 +1117,58 @@ void ESolver_KS_PW::nscf() //! 3) calculate weights/Fermi energies this->pelec->calculate_weights(); - GlobalV::ofs_running << "\n End of Band Structure Calculation \n" << std::endl; + GlobalV::ofs_running << "\n End of Band Structure Calculation \n" + << std::endl; //! 4) print out band energies and weights const int nspin = GlobalV::NSPIN; const int nbands = GlobalV::NBANDS; - for (int ik = 0; ik < this->kv.get_nks(); ik++) - { - if (nspin == 2) - { - if (ik == 0) - { + for (int ik = 0; ik < this->kv.get_nks(); ik++) { + if (nspin == 2) { + if (ik == 0) { GlobalV::ofs_running << " spin up :" << std::endl; } - if (ik == (this->kv.get_nks() / 2)) - { + if (ik == (this->kv.get_nks() / 2)) { GlobalV::ofs_running << " spin down :" << std::endl; } } - GlobalV::ofs_running << " k-points" << ik + 1 << "(" << this->kv.get_nkstot() << "): " << this->kv.kvec_c[ik].x - << " " << this->kv.kvec_c[ik].y << " " << this->kv.kvec_c[ik].z << std::endl; + GlobalV::ofs_running + << " k-points" << ik + 1 << "(" << this->kv.get_nkstot() + << "): " << this->kv.kvec_c[ik].x << " " << this->kv.kvec_c[ik].y + << " " << this->kv.kvec_c[ik].z << std::endl; - for (int ib = 0; ib < nbands; ib++) - { - GlobalV::ofs_running << " spin" << this->kv.isk[ik] + 1 << "_final_band " << ib + 1 << " " - << this->pelec->ekb(ik, ib) * ModuleBase::Ry_to_eV << " " - << this->pelec->wg(ik, ib) * this->kv.get_nks() << std::endl; + for (int ib = 0; ib < nbands; ib++) { + GlobalV::ofs_running + << " spin" << this->kv.isk[ik] + 1 << "_final_band " << ib + 1 + << " " << this->pelec->ekb(ik, ib) * ModuleBase::Ry_to_eV << " " + << this->pelec->wg(ik, ib) * this->kv.get_nks() << std::endl; } GlobalV::ofs_running << std::endl; } //! 5) print out band gaps - if (GlobalV::out_bandgap) - { - if (!GlobalV::TWO_EFERMI) - { + if (GlobalV::out_bandgap) { + if (!GlobalV::TWO_EFERMI) { this->pelec->cal_bandgap(); - GlobalV::ofs_running << " E_bandgap " << this->pelec->bandgap * ModuleBase::Ry_to_eV << " eV" << std::endl; - } - else - { + GlobalV::ofs_running << " E_bandgap " + << this->pelec->bandgap * ModuleBase::Ry_to_eV + << " eV" << std::endl; + } else { this->pelec->cal_bandgap_updw(); - GlobalV::ofs_running << " E_bandgap_up " << this->pelec->bandgap_up * ModuleBase::Ry_to_eV << " eV" - << std::endl; - GlobalV::ofs_running << " E_bandgap_dw " << this->pelec->bandgap_dw * ModuleBase::Ry_to_eV << " eV" - << std::endl; + GlobalV::ofs_running + << " E_bandgap_up " + << this->pelec->bandgap_up * ModuleBase::Ry_to_eV << " eV" + << std::endl; + GlobalV::ofs_running + << " E_bandgap_dw " + << this->pelec->bandgap_dw * ModuleBase::Ry_to_eV << " eV" + << std::endl; } } //! 6) calculate Wannier functions - if (INPUT.towannier90) - { + if (INPUT.towannier90) { toWannier90_PW wan(INPUT.out_wannier_mmn, INPUT.out_wannier_amn, INPUT.out_wannier_unk, @@ -1142,16 +1177,27 @@ void ESolver_KS_PW::nscf() INPUT.nnkpfile, INPUT.wannier_spin); - wan.calculate(this->pelec->ekb, this->pw_wfc, this->pw_big, this->kv, this->psi); + wan.calculate(this->pelec->ekb, + this->pw_wfc, + this->pw_big, + this->kv, + this->psi); } //! 7) calculate Berry phase polarization - if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != 1) - { + if (berryphase::berry_phase_flag + && ModuleSymmetry::Symmetry::symm_flag != 1) { berryphase bp; - bp.Macroscopic_polarization(this->pw_wfc->npwk_max, this->psi, this->pw_rho, this->pw_wfc, this->kv); + bp.Macroscopic_polarization(this->pw_wfc->npwk_max, + this->psi, + this->pw_rho, + this->pw_wfc, + this->kv); } + /// write potential + this->create_Output_Potential(0).write(); + ModuleBase::timer::tick("ESolver_KS_PW", "nscf"); return; } diff --git a/tests/integrate/117_PW_out_pot/INPUT b/tests/integrate/117_PW_out_pot/INPUT index 413f883fac..61309472c2 100644 --- a/tests/integrate/117_PW_out_pot/INPUT +++ b/tests/integrate/117_PW_out_pot/INPUT @@ -9,7 +9,7 @@ pseudo_dir ../../PP_ORB out_pot 1 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 5 scf_thr 1e-9 scf_nmax 100 diff --git a/tests/integrate/117_PW_out_pot/refSPIN1_POT.cube b/tests/integrate/117_PW_out_pot/refSPIN1_POT.cube index 0f99086bec..ce9829af3f 100644 --- a/tests/integrate/117_PW_out_pot/refSPIN1_POT.cube +++ b/tests/integrate/117_PW_out_pot/refSPIN1_POT.cube @@ -1,979 +1,169 @@ Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 (nspin) 1 0.0 0.0 0.0 -18 0.247778 0.247778 0 -18 0.247778 0 0.247778 -18 0 0.247778 0.247778 - 58 12 0 0 0 - -1.067e+01 -9.985e+00 -8.329e+00 -6.055e+00 -3.821e+00 -2.016e+00 - -7.111e-01 1.002e-02 3.272e-01 3.953e-01 3.272e-01 1.002e-02 - -7.111e-01 -2.016e+00 -3.821e+00 -6.055e+00 -8.329e+00 -9.985e+00 - -9.985e+00 -8.836e+00 -6.920e+00 -4.610e+00 -2.735e+00 -1.187e+00 - -2.505e-01 2.287e-01 3.892e-01 3.892e-01 2.287e-01 -2.505e-01 - -1.187e+00 -2.735e+00 -4.610e+00 -6.920e+00 -8.836e+00 -9.985e+00 - -8.329e+00 -6.920e+00 -4.926e+00 -3.150e+00 -1.560e+00 -4.780e-01 - 1.119e-01 3.769e-01 4.361e-01 3.769e-01 1.119e-01 -4.780e-01 - -1.560e+00 -3.150e+00 -4.926e+00 -6.920e+00 -8.329e+00 -8.836e+00 - -6.055e+00 -4.610e+00 -3.150e+00 -1.708e+00 -6.222e-01 2.467e-02 - 3.565e-01 4.772e-01 4.772e-01 3.565e-01 2.467e-02 -6.222e-01 - -1.708e+00 -3.150e+00 -4.610e+00 -6.055e+00 -6.920e+00 -6.920e+00 - -3.821e+00 -2.735e+00 -1.560e+00 -6.222e-01 -6.886e-03 3.353e-01 - 4.956e-01 5.368e-01 4.956e-01 3.353e-01 -6.886e-03 -6.222e-01 - -1.560e+00 -2.735e+00 -3.821e+00 -4.610e+00 -4.926e+00 -4.610e+00 - -2.016e+00 -1.187e+00 -4.780e-01 2.467e-02 3.353e-01 4.991e-01 - 5.703e-01 5.703e-01 4.991e-01 3.353e-01 2.467e-02 -4.780e-01 - -1.187e+00 -2.016e+00 -2.735e+00 -3.150e+00 -3.150e+00 -2.735e+00 - -7.111e-01 -2.505e-01 1.119e-01 3.565e-01 4.956e-01 5.703e-01 - 5.980e-01 5.703e-01 4.956e-01 3.565e-01 1.119e-01 -2.505e-01 - -7.111e-01 -1.187e+00 -1.560e+00 -1.708e+00 -1.560e+00 -1.187e+00 - 1.002e-02 2.287e-01 3.769e-01 4.772e-01 5.368e-01 5.703e-01 - 5.703e-01 5.368e-01 4.772e-01 3.769e-01 2.287e-01 1.002e-02 - -2.505e-01 -4.780e-01 -6.222e-01 -6.222e-01 -4.780e-01 -2.505e-01 - 3.272e-01 3.892e-01 4.361e-01 4.772e-01 4.956e-01 4.991e-01 - 4.956e-01 4.772e-01 4.361e-01 3.892e-01 3.272e-01 2.287e-01 - 1.119e-01 2.467e-02 -6.886e-03 2.467e-02 1.119e-01 2.287e-01 - 3.953e-01 3.892e-01 3.769e-01 3.565e-01 3.353e-01 3.353e-01 - 3.565e-01 3.769e-01 3.892e-01 3.953e-01 3.892e-01 3.769e-01 - 3.565e-01 3.353e-01 3.353e-01 3.565e-01 3.769e-01 3.892e-01 - 3.272e-01 2.287e-01 1.119e-01 2.467e-02 -6.886e-03 2.467e-02 - 1.119e-01 2.287e-01 3.272e-01 3.892e-01 4.361e-01 4.772e-01 - 4.956e-01 4.991e-01 4.956e-01 4.772e-01 4.361e-01 3.892e-01 - 1.002e-02 -2.505e-01 -4.780e-01 -6.222e-01 -6.222e-01 -4.780e-01 - -2.505e-01 1.002e-02 2.287e-01 3.769e-01 4.772e-01 5.368e-01 - 5.703e-01 5.703e-01 5.368e-01 4.772e-01 3.769e-01 2.287e-01 - -7.111e-01 -1.187e+00 -1.560e+00 -1.708e+00 -1.560e+00 -1.187e+00 - -7.111e-01 -2.505e-01 1.119e-01 3.565e-01 4.956e-01 5.703e-01 - 5.980e-01 5.703e-01 4.956e-01 3.565e-01 1.119e-01 -2.505e-01 - -2.016e+00 -2.735e+00 -3.150e+00 -3.150e+00 -2.735e+00 -2.016e+00 - -1.187e+00 -4.780e-01 2.467e-02 3.353e-01 4.991e-01 5.703e-01 - 5.703e-01 4.991e-01 3.353e-01 2.467e-02 -4.780e-01 -1.187e+00 - -3.821e+00 -4.610e+00 -4.926e+00 -4.610e+00 -3.821e+00 -2.735e+00 - -1.560e+00 -6.222e-01 -6.886e-03 3.353e-01 4.956e-01 5.368e-01 - 4.956e-01 3.353e-01 -6.886e-03 -6.222e-01 -1.560e+00 -2.735e+00 - -6.055e+00 -6.920e+00 -6.920e+00 -6.055e+00 -4.610e+00 -3.150e+00 - -1.708e+00 -6.222e-01 2.467e-02 3.565e-01 4.772e-01 4.772e-01 - 3.565e-01 2.467e-02 -6.222e-01 -1.708e+00 -3.150e+00 -4.610e+00 - -8.329e+00 -8.836e+00 -8.329e+00 -6.920e+00 -4.926e+00 -3.150e+00 - -1.560e+00 -4.780e-01 1.119e-01 3.769e-01 4.361e-01 3.769e-01 - 1.119e-01 -4.780e-01 -1.560e+00 -3.150e+00 -4.926e+00 -6.920e+00 - -9.985e+00 -9.985e+00 -8.836e+00 -6.920e+00 -4.610e+00 -2.735e+00 - -1.187e+00 -2.505e-01 2.287e-01 3.892e-01 3.892e-01 2.287e-01 - -2.505e-01 -1.187e+00 -2.735e+00 -4.610e+00 -6.920e+00 -8.836e+00 - -9.985e+00 -8.836e+00 -6.920e+00 -4.610e+00 -2.735e+00 -1.187e+00 - -2.505e-01 2.287e-01 3.892e-01 3.892e-01 2.287e-01 -2.505e-01 - -1.187e+00 -2.735e+00 -4.610e+00 -6.920e+00 -8.836e+00 -9.985e+00 - -8.836e+00 -7.376e+00 -5.272e+00 -3.367e+00 -1.700e+00 -5.514e-01 - 7.833e-02 3.592e-01 4.212e-01 3.592e-01 7.833e-02 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-6.280e-01 -9.710e-01 -1.189e+00 -1.189e+00 -9.710e-01 -6.280e-01 - 2.287e-01 3.592e-01 4.507e-01 5.091e-01 5.484e-01 5.622e-01 - 5.484e-01 5.091e-01 4.507e-01 3.592e-01 2.287e-01 4.470e-02 - -1.511e-01 -2.924e-01 -3.459e-01 -2.924e-01 -1.511e-01 4.470e-02 - 3.892e-01 4.212e-01 4.507e-01 4.641e-01 4.681e-01 4.681e-01 - 4.641e-01 4.507e-01 4.212e-01 3.892e-01 3.458e-01 2.774e-01 - 2.013e-01 1.638e-01 1.638e-01 2.013e-01 2.774e-01 3.458e-01 - 3.892e-01 3.592e-01 3.195e-01 2.808e-01 2.681e-01 2.808e-01 - 3.195e-01 3.592e-01 3.892e-01 4.086e-01 4.232e-01 4.297e-01 - 4.260e-01 4.238e-01 4.260e-01 4.297e-01 4.232e-01 4.086e-01 - 2.287e-01 7.833e-02 -5.855e-02 -1.352e-01 -1.352e-01 -5.855e-02 - 7.833e-02 2.287e-01 3.458e-01 4.232e-01 4.813e-01 5.229e-01 - 5.447e-01 5.447e-01 5.229e-01 4.813e-01 4.232e-01 3.458e-01 - -2.505e-01 -5.514e-01 -7.868e-01 -8.784e-01 -7.868e-01 -5.514e-01 - -2.505e-01 4.470e-02 2.774e-01 4.297e-01 5.229e-01 5.768e-01 - 5.996e-01 5.768e-01 5.229e-01 4.297e-01 2.774e-01 4.470e-02 - -1.187e+00 -1.700e+00 -2.012e+00 -2.012e+00 -1.700e+00 -1.187e+00 - -6.280e-01 -1.511e-01 2.013e-01 4.260e-01 5.447e-01 5.996e-01 - 5.996e-01 5.447e-01 4.260e-01 2.013e-01 -1.511e-01 -6.280e-01 - -2.735e+00 -3.367e+00 -3.591e+00 -3.367e+00 -2.735e+00 -1.850e+00 - -9.710e-01 -2.924e-01 1.638e-01 4.238e-01 5.447e-01 5.768e-01 - 5.447e-01 4.238e-01 1.638e-01 -2.924e-01 -9.710e-01 -1.850e+00 - -4.610e+00 -5.272e+00 -5.272e+00 -4.610e+00 -3.589e+00 -2.350e+00 - -1.189e+00 -3.459e-01 1.638e-01 4.260e-01 5.229e-01 5.229e-01 - 4.260e-01 1.638e-01 -3.459e-01 -1.189e+00 -2.350e+00 -3.589e+00 - -6.920e+00 -7.376e+00 -6.920e+00 -5.653e+00 -4.053e+00 -2.539e+00 - -1.189e+00 -2.924e-01 2.013e-01 4.297e-01 4.813e-01 4.297e-01 - 2.013e-01 -2.924e-01 -1.189e+00 -2.539e+00 -4.053e+00 -5.653e+00 - -8.836e+00 -8.836e+00 -7.842e+00 -6.054e+00 -4.053e+00 -2.350e+00 - -9.710e-01 -1.511e-01 2.774e-01 4.232e-01 4.232e-01 2.774e-01 - -1.511e-01 -9.710e-01 -2.350e+00 -4.053e+00 -6.054e+00 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-4.053e+00 - -1.560e+00 -7.868e-01 -1.907e-01 2.203e-01 4.482e-01 5.517e-01 - 5.877e-01 5.517e-01 4.482e-01 2.203e-01 -1.907e-01 -7.868e-01 - -1.560e+00 -2.350e+00 -2.933e+00 -3.145e+00 -2.933e+00 -2.350e+00 - -4.780e-01 -5.855e-02 2.522e-01 4.455e-01 5.517e-01 6.030e-01 - 6.030e-01 5.517e-01 4.455e-01 2.522e-01 -5.855e-02 -4.780e-01 - -9.710e-01 -1.425e+00 -1.703e+00 -1.703e+00 -1.425e+00 -9.710e-01 - 1.119e-01 3.195e-01 4.500e-01 5.333e-01 5.877e-01 6.030e-01 - 5.877e-01 5.333e-01 4.500e-01 3.195e-01 1.119e-01 -1.511e-01 - -4.173e-01 -6.235e-01 -7.066e-01 -6.235e-01 -4.173e-01 -1.511e-01 - 3.769e-01 4.507e-01 4.977e-01 5.333e-01 5.517e-01 5.517e-01 - 5.333e-01 4.977e-01 4.507e-01 3.769e-01 2.774e-01 1.447e-01 - 2.209e-02 -4.124e-02 -4.124e-02 2.209e-02 1.447e-01 2.774e-01 - 4.361e-01 4.507e-01 4.500e-01 4.455e-01 4.482e-01 4.455e-01 - 4.500e-01 4.507e-01 4.361e-01 4.232e-01 4.041e-01 3.669e-01 - 3.315e-01 3.247e-01 3.315e-01 3.669e-01 4.041e-01 4.232e-01 - 3.769e-01 3.195e-01 2.522e-01 2.203e-01 2.203e-01 2.522e-01 - 3.195e-01 3.769e-01 4.232e-01 4.560e-01 4.832e-01 4.988e-01 - 5.060e-01 5.060e-01 4.988e-01 4.832e-01 4.560e-01 4.232e-01 - 1.119e-01 -5.855e-02 -1.907e-01 -2.364e-01 -1.907e-01 -5.855e-02 - 1.119e-01 2.774e-01 4.041e-01 4.832e-01 5.372e-01 5.775e-01 - 5.926e-01 5.775e-01 5.372e-01 4.832e-01 4.041e-01 2.774e-01 - -4.780e-01 -7.868e-01 -9.711e-01 -9.711e-01 -7.868e-01 -4.780e-01 - -1.511e-01 1.447e-01 3.669e-01 4.988e-01 5.775e-01 6.246e-01 - 6.246e-01 5.775e-01 4.988e-01 3.669e-01 1.447e-01 -1.511e-01 - -1.560e+00 -2.012e+00 -2.175e+00 -2.012e+00 -1.560e+00 -9.710e-01 - -4.173e-01 2.209e-02 3.315e-01 5.060e-01 5.926e-01 6.246e-01 - 5.926e-01 5.060e-01 3.315e-01 2.209e-02 -4.173e-01 -9.710e-01 - -3.150e+00 -3.591e+00 -3.591e+00 -3.150e+00 -2.350e+00 -1.425e+00 - -6.235e-01 -4.124e-02 3.247e-01 5.060e-01 5.775e-01 5.775e-01 - 5.060e-01 3.247e-01 -4.124e-02 -6.235e-01 -1.425e+00 -2.350e+00 - -4.926e+00 -5.272e+00 -4.926e+00 -4.053e+00 -2.933e+00 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2.808e-01 - 4.641e-01 5.091e-01 4.641e-01 2.808e-01 -1.352e-01 -8.784e-01 - -2.012e+00 -3.367e+00 -4.610e+00 -5.653e+00 -6.054e+00 -5.653e+00 - -3.150e+00 -2.012e+00 -9.711e-01 -2.364e-01 2.203e-01 4.455e-01 - 5.333e-01 5.333e-01 4.455e-01 2.203e-01 -2.364e-01 -9.711e-01 - -2.012e+00 -3.150e+00 -4.053e+00 -4.611e+00 -4.611e+00 -4.053e+00 - -1.708e+00 -8.784e-01 -2.364e-01 2.015e-01 4.387e-01 5.462e-01 - 5.887e-01 5.462e-01 4.387e-01 2.015e-01 -2.364e-01 -8.784e-01 - -1.708e+00 -2.539e+00 -3.145e+00 -3.363e+00 -3.145e+00 -2.539e+00 - -6.222e-01 -1.352e-01 2.203e-01 4.387e-01 5.480e-01 6.100e-01 - 6.100e-01 5.480e-01 4.387e-01 2.203e-01 -1.352e-01 -6.222e-01 - -1.189e+00 -1.703e+00 -2.007e+00 -2.007e+00 -1.703e+00 -1.189e+00 - 2.467e-02 2.808e-01 4.455e-01 5.462e-01 6.100e-01 6.322e-01 - 6.100e-01 5.462e-01 4.455e-01 2.808e-01 2.467e-02 -2.924e-01 - -6.235e-01 -8.769e-01 -9.730e-01 -8.769e-01 -6.235e-01 -2.924e-01 - 3.565e-01 4.641e-01 5.333e-01 5.887e-01 6.100e-01 6.100e-01 - 5.887e-01 5.333e-01 4.641e-01 3.565e-01 2.013e-01 2.209e-02 - -1.352e-01 -2.346e-01 -2.346e-01 -1.352e-01 2.209e-02 2.013e-01 - 4.772e-01 5.091e-01 5.333e-01 5.462e-01 5.480e-01 5.462e-01 - 5.333e-01 5.091e-01 4.772e-01 4.297e-01 3.669e-01 2.929e-01 - 2.295e-01 2.073e-01 2.295e-01 2.929e-01 3.669e-01 4.297e-01 - 4.772e-01 4.641e-01 4.455e-01 4.387e-01 4.387e-01 4.455e-01 - 4.641e-01 4.772e-01 4.813e-01 4.832e-01 4.840e-01 4.710e-01 - 4.587e-01 4.587e-01 4.710e-01 4.840e-01 4.832e-01 4.813e-01 - 3.565e-01 2.808e-01 2.203e-01 2.015e-01 2.203e-01 2.808e-01 - 3.565e-01 4.297e-01 4.832e-01 5.218e-01 5.585e-01 5.769e-01 - 5.790e-01 5.769e-01 5.585e-01 5.218e-01 4.832e-01 4.297e-01 - 2.467e-02 -1.352e-01 -2.364e-01 -2.364e-01 -1.352e-01 2.467e-02 - 2.013e-01 3.669e-01 4.840e-01 5.585e-01 6.170e-01 6.439e-01 - 6.439e-01 6.170e-01 5.585e-01 4.840e-01 3.669e-01 2.013e-01 - -6.222e-01 -8.784e-01 -9.711e-01 -8.784e-01 -6.222e-01 -2.924e-01 - 2.209e-02 2.929e-01 4.710e-01 5.769e-01 6.439e-01 6.689e-01 - 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7.925e-01 8.122e-01 8.122e-01 7.925e-01 7.467e-01 7.024e-01 - 6.439e-01 5.775e-01 5.229e-01 4.772e-01 4.507e-01 4.507e-01 - 4.956e-01 5.447e-01 5.926e-01 6.439e-01 6.958e-01 7.192e-01 - 7.421e-01 7.537e-01 7.421e-01 7.192e-01 6.958e-01 6.439e-01 - 5.926e-01 5.447e-01 4.956e-01 4.641e-01 4.500e-01 4.641e-01 - 4.991e-01 5.447e-01 5.775e-01 6.170e-01 6.451e-01 6.477e-01 - 6.685e-01 6.685e-01 6.477e-01 6.451e-01 6.170e-01 5.775e-01 - 5.447e-01 4.991e-01 4.681e-01 4.455e-01 4.455e-01 4.681e-01 - 4.956e-01 5.229e-01 5.372e-01 5.585e-01 5.715e-01 5.738e-01 - 5.810e-01 5.738e-01 5.715e-01 5.585e-01 5.372e-01 5.229e-01 - 4.956e-01 4.681e-01 4.482e-01 4.387e-01 4.482e-01 4.681e-01 - 4.772e-01 4.813e-01 4.832e-01 4.840e-01 4.710e-01 4.587e-01 - 4.587e-01 4.710e-01 4.840e-01 4.832e-01 4.813e-01 4.772e-01 - 4.641e-01 4.455e-01 4.387e-01 4.387e-01 4.455e-01 4.641e-01 - 4.361e-01 4.232e-01 4.041e-01 3.669e-01 3.315e-01 3.247e-01 - 3.315e-01 3.669e-01 4.041e-01 4.232e-01 4.361e-01 4.507e-01 - 4.500e-01 4.455e-01 4.482e-01 4.455e-01 4.500e-01 4.507e-01 - 3.892e-01 3.458e-01 2.774e-01 2.013e-01 1.638e-01 1.638e-01 - 2.013e-01 2.774e-01 3.458e-01 3.892e-01 4.212e-01 4.507e-01 - 4.641e-01 4.681e-01 4.681e-01 4.641e-01 4.507e-01 4.212e-01 - 1.002e-02 -2.505e-01 -4.780e-01 -6.222e-01 -6.222e-01 -4.780e-01 - -2.505e-01 1.002e-02 2.287e-01 3.769e-01 4.772e-01 5.368e-01 - 5.703e-01 5.703e-01 5.368e-01 4.772e-01 3.769e-01 2.287e-01 - -2.505e-01 -5.514e-01 -7.868e-01 -8.784e-01 -7.868e-01 -5.514e-01 - -2.505e-01 4.470e-02 2.774e-01 4.297e-01 5.229e-01 5.768e-01 - 5.996e-01 5.768e-01 5.229e-01 4.297e-01 2.774e-01 4.470e-02 - -4.780e-01 -7.868e-01 -9.711e-01 -9.711e-01 -7.868e-01 -4.780e-01 - -1.511e-01 1.447e-01 3.669e-01 4.988e-01 5.775e-01 6.246e-01 - 6.246e-01 5.775e-01 4.988e-01 3.669e-01 1.447e-01 -1.511e-01 - -6.222e-01 -8.784e-01 -9.711e-01 -8.784e-01 -6.222e-01 -2.924e-01 - 2.209e-02 2.929e-01 4.710e-01 5.769e-01 6.439e-01 6.689e-01 - 6.439e-01 5.769e-01 4.710e-01 2.929e-01 2.209e-02 -2.924e-01 - -6.222e-01 -7.868e-01 -7.868e-01 -6.222e-01 -3.459e-01 -4.124e-02 - 2.295e-01 4.414e-01 5.738e-01 6.615e-01 7.024e-01 7.024e-01 - 6.615e-01 5.738e-01 4.414e-01 2.295e-01 -4.124e-02 -3.459e-01 - -4.780e-01 -5.514e-01 -4.780e-01 -2.924e-01 -4.124e-02 2.073e-01 - 4.236e-01 5.704e-01 6.685e-01 7.326e-01 7.467e-01 7.326e-01 - 6.685e-01 5.704e-01 4.236e-01 2.073e-01 -4.124e-02 -2.924e-01 - -2.505e-01 -2.505e-01 -1.511e-01 2.209e-02 2.295e-01 4.236e-01 - 5.750e-01 6.703e-01 7.537e-01 7.925e-01 7.925e-01 7.537e-01 - 6.703e-01 5.750e-01 4.236e-01 2.295e-01 2.209e-02 -1.511e-01 - 1.002e-02 4.470e-02 1.447e-01 2.929e-01 4.414e-01 5.704e-01 - 6.703e-01 7.557e-01 8.122e-01 8.208e-01 8.122e-01 7.557e-01 - 6.703e-01 5.704e-01 4.414e-01 2.929e-01 1.447e-01 4.470e-02 - 2.287e-01 2.774e-01 3.669e-01 4.710e-01 5.738e-01 6.685e-01 - 7.537e-01 8.122e-01 8.211e-01 8.211e-01 8.122e-01 7.537e-01 - 6.685e-01 5.738e-01 4.710e-01 3.669e-01 2.774e-01 2.287e-01 - 3.769e-01 4.297e-01 4.988e-01 5.769e-01 6.615e-01 7.326e-01 - 7.925e-01 8.208e-01 8.211e-01 8.208e-01 7.925e-01 7.326e-01 - 6.615e-01 5.769e-01 4.988e-01 4.297e-01 3.769e-01 3.592e-01 - 4.772e-01 5.229e-01 5.775e-01 6.439e-01 7.024e-01 7.467e-01 - 7.925e-01 8.122e-01 8.122e-01 7.925e-01 7.467e-01 7.024e-01 - 6.439e-01 5.775e-01 5.229e-01 4.772e-01 4.507e-01 4.507e-01 - 5.368e-01 5.768e-01 6.246e-01 6.689e-01 7.024e-01 7.326e-01 - 7.537e-01 7.557e-01 7.537e-01 7.326e-01 7.024e-01 6.689e-01 - 6.246e-01 5.768e-01 5.368e-01 5.091e-01 4.977e-01 5.091e-01 - 5.703e-01 5.996e-01 6.246e-01 6.439e-01 6.615e-01 6.685e-01 - 6.703e-01 6.703e-01 6.685e-01 6.615e-01 6.439e-01 6.246e-01 - 5.996e-01 5.703e-01 5.484e-01 5.333e-01 5.333e-01 5.484e-01 - 5.703e-01 5.768e-01 5.775e-01 5.769e-01 5.738e-01 5.704e-01 - 5.750e-01 5.704e-01 5.738e-01 5.769e-01 5.775e-01 5.768e-01 - 5.703e-01 5.622e-01 5.517e-01 5.462e-01 5.517e-01 5.622e-01 - 5.368e-01 5.229e-01 4.988e-01 4.710e-01 4.414e-01 4.236e-01 - 4.236e-01 4.414e-01 4.710e-01 4.988e-01 5.229e-01 5.368e-01 - 5.484e-01 5.517e-01 5.480e-01 5.480e-01 5.517e-01 5.484e-01 - 4.772e-01 4.297e-01 3.669e-01 2.929e-01 2.295e-01 2.073e-01 - 2.295e-01 2.929e-01 3.669e-01 4.297e-01 4.772e-01 5.091e-01 - 5.333e-01 5.462e-01 5.480e-01 5.462e-01 5.333e-01 5.091e-01 - 3.769e-01 2.774e-01 1.447e-01 2.209e-02 -4.124e-02 -4.124e-02 - 2.209e-02 1.447e-01 2.774e-01 3.769e-01 4.507e-01 4.977e-01 - 5.333e-01 5.517e-01 5.517e-01 5.333e-01 4.977e-01 4.507e-01 - 2.287e-01 4.470e-02 -1.511e-01 -2.924e-01 -3.459e-01 -2.924e-01 - -1.511e-01 4.470e-02 2.287e-01 3.592e-01 4.507e-01 5.091e-01 - 5.484e-01 5.622e-01 5.484e-01 5.091e-01 4.507e-01 3.592e-01 - -7.111e-01 -1.187e+00 -1.560e+00 -1.708e+00 -1.560e+00 -1.187e+00 - -7.111e-01 -2.505e-01 1.119e-01 3.565e-01 4.956e-01 5.703e-01 - 5.980e-01 5.703e-01 4.956e-01 3.565e-01 1.119e-01 -2.505e-01 - -1.187e+00 -1.700e+00 -2.012e+00 -2.012e+00 -1.700e+00 -1.187e+00 - -6.280e-01 -1.511e-01 2.013e-01 4.260e-01 5.447e-01 5.996e-01 - 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1.478e-01 -1.352e-01 -4.173e-01 -6.280e-01 - -2.505e-01 -1.511e-01 2.209e-02 2.295e-01 4.236e-01 5.750e-01 - 6.703e-01 7.537e-01 7.925e-01 7.925e-01 7.537e-01 6.703e-01 - 5.750e-01 4.236e-01 2.295e-01 2.209e-02 -1.511e-01 -2.505e-01 - 1.119e-01 2.013e-01 3.315e-01 4.587e-01 5.810e-01 6.685e-01 - 7.421e-01 7.925e-01 7.916e-01 7.925e-01 7.421e-01 6.685e-01 - 5.810e-01 4.587e-01 3.315e-01 2.013e-01 1.119e-01 7.833e-02 - 3.565e-01 4.260e-01 5.060e-01 5.790e-01 6.615e-01 7.192e-01 - 7.703e-01 7.925e-01 7.925e-01 7.703e-01 7.192e-01 6.615e-01 - 5.790e-01 5.060e-01 4.260e-01 3.565e-01 3.195e-01 3.195e-01 - 4.956e-01 5.447e-01 5.926e-01 6.439e-01 6.958e-01 7.192e-01 - 7.421e-01 7.537e-01 7.421e-01 7.192e-01 6.958e-01 6.439e-01 - 5.926e-01 5.447e-01 4.956e-01 4.641e-01 4.500e-01 4.641e-01 - 5.703e-01 5.996e-01 6.246e-01 6.439e-01 6.615e-01 6.685e-01 - 6.703e-01 6.703e-01 6.685e-01 6.615e-01 6.439e-01 6.246e-01 - 5.996e-01 5.703e-01 5.484e-01 5.333e-01 5.333e-01 5.484e-01 - 5.980e-01 5.996e-01 5.926e-01 5.790e-01 5.810e-01 5.750e-01 - 5.649e-01 5.750e-01 5.810e-01 5.790e-01 5.926e-01 5.996e-01 - 5.980e-01 5.931e-01 5.877e-01 5.887e-01 5.877e-01 5.931e-01 - 5.703e-01 5.447e-01 5.060e-01 4.587e-01 4.236e-01 3.904e-01 - 3.904e-01 4.236e-01 4.587e-01 5.060e-01 5.447e-01 5.703e-01 - 5.931e-01 6.030e-01 6.100e-01 6.100e-01 6.030e-01 5.931e-01 - 4.956e-01 4.260e-01 3.315e-01 2.295e-01 1.478e-01 1.114e-01 - 1.478e-01 2.295e-01 3.315e-01 4.260e-01 4.956e-01 5.484e-01 - 5.877e-01 6.100e-01 6.130e-01 6.100e-01 5.877e-01 5.484e-01 - 3.565e-01 2.013e-01 2.209e-02 -1.352e-01 -2.346e-01 -2.346e-01 - -1.352e-01 2.209e-02 2.013e-01 3.565e-01 4.641e-01 5.333e-01 - 5.887e-01 6.100e-01 6.100e-01 5.887e-01 5.333e-01 4.641e-01 - 1.119e-01 -1.511e-01 -4.173e-01 -6.235e-01 -7.066e-01 -6.235e-01 - -4.173e-01 -1.511e-01 1.119e-01 3.195e-01 4.500e-01 5.333e-01 - 5.877e-01 6.030e-01 5.877e-01 5.333e-01 4.500e-01 3.195e-01 - -2.505e-01 -6.280e-01 -9.710e-01 -1.189e+00 -1.189e+00 -9.710e-01 - -6.280e-01 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5.060e-01 4.238e-01 3.353e-01 2.808e-01 2.522e-01 2.808e-01 - 4.991e-01 5.447e-01 5.775e-01 6.170e-01 6.451e-01 6.477e-01 - 6.685e-01 6.685e-01 6.477e-01 6.451e-01 6.170e-01 5.775e-01 - 5.447e-01 4.991e-01 4.681e-01 4.455e-01 4.455e-01 4.681e-01 - 5.703e-01 5.768e-01 5.775e-01 5.769e-01 5.738e-01 5.704e-01 - 5.750e-01 5.704e-01 5.738e-01 5.769e-01 5.775e-01 5.768e-01 - 5.703e-01 5.622e-01 5.517e-01 5.462e-01 5.517e-01 5.622e-01 - 5.703e-01 5.447e-01 5.060e-01 4.587e-01 4.236e-01 3.904e-01 - 3.904e-01 4.236e-01 4.587e-01 5.060e-01 5.447e-01 5.703e-01 - 5.931e-01 6.030e-01 6.100e-01 6.100e-01 6.030e-01 5.931e-01 - 4.991e-01 4.238e-01 3.247e-01 2.073e-01 1.114e-01 6.883e-02 - 1.114e-01 2.073e-01 3.247e-01 4.238e-01 4.991e-01 5.622e-01 - 6.030e-01 6.322e-01 6.429e-01 6.322e-01 6.030e-01 5.622e-01 - 3.353e-01 1.638e-01 -4.124e-02 -2.346e-01 -3.459e-01 -3.459e-01 - -2.346e-01 -4.124e-02 1.638e-01 3.353e-01 4.681e-01 5.517e-01 - 6.100e-01 6.429e-01 6.429e-01 6.100e-01 5.517e-01 4.681e-01 - 2.467e-02 -2.924e-01 -6.235e-01 -8.769e-01 -9.730e-01 -8.769e-01 - -6.235e-01 -2.924e-01 2.467e-02 2.808e-01 4.455e-01 5.462e-01 - 6.100e-01 6.322e-01 6.100e-01 5.462e-01 4.455e-01 2.808e-01 - -4.780e-01 -9.710e-01 -1.425e+00 -1.703e+00 -1.703e+00 -1.425e+00 - -9.710e-01 -4.780e-01 -5.855e-02 2.522e-01 4.455e-01 5.517e-01 - 6.030e-01 6.030e-01 5.517e-01 4.455e-01 2.522e-01 -5.855e-02 - -1.187e+00 -1.850e+00 -2.350e+00 -2.539e+00 -2.350e+00 -1.850e+00 - -1.187e+00 -5.514e-01 -5.855e-02 2.808e-01 4.681e-01 5.622e-01 - 5.931e-01 5.622e-01 4.681e-01 2.808e-01 -5.855e-02 -5.514e-01 - -3.821e+00 -4.610e+00 -4.926e+00 -4.610e+00 -3.821e+00 -2.735e+00 - -1.560e+00 -6.222e-01 -6.886e-03 3.353e-01 4.956e-01 5.368e-01 - 4.956e-01 3.353e-01 -6.886e-03 -6.222e-01 -1.560e+00 -2.735e+00 - -4.610e+00 -5.272e+00 -5.272e+00 -4.610e+00 -3.589e+00 -2.350e+00 - -1.189e+00 -3.459e-01 1.638e-01 4.260e-01 5.229e-01 5.229e-01 - 4.260e-01 1.638e-01 -3.459e-01 -1.189e+00 -2.350e+00 -3.589e+00 - -4.926e+00 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2.295e-01 3.315e-01 4.260e-01 4.956e-01 5.484e-01 - 5.877e-01 6.100e-01 6.130e-01 6.100e-01 5.877e-01 5.484e-01 - 3.353e-01 1.638e-01 -4.124e-02 -2.346e-01 -3.459e-01 -3.459e-01 - -2.346e-01 -4.124e-02 1.638e-01 3.353e-01 4.681e-01 5.517e-01 - 6.100e-01 6.429e-01 6.429e-01 6.100e-01 5.517e-01 4.681e-01 - -6.886e-03 -3.459e-01 -7.066e-01 -9.730e-01 -1.067e+00 -9.730e-01 - -7.066e-01 -3.459e-01 -6.886e-03 2.681e-01 4.482e-01 5.480e-01 - 6.130e-01 6.429e-01 6.130e-01 5.480e-01 4.482e-01 2.681e-01 - -6.222e-01 -1.189e+00 -1.703e+00 -2.007e+00 -2.007e+00 -1.703e+00 - -1.189e+00 -6.222e-01 -1.352e-01 2.203e-01 4.387e-01 5.480e-01 - 6.100e-01 6.100e-01 5.480e-01 4.387e-01 2.203e-01 -1.352e-01 - -1.560e+00 -2.350e+00 -2.933e+00 -3.145e+00 -2.933e+00 -2.350e+00 - -1.560e+00 -7.868e-01 -1.907e-01 2.203e-01 4.482e-01 5.517e-01 - 5.877e-01 5.517e-01 4.482e-01 2.203e-01 -1.907e-01 -7.868e-01 - -2.735e+00 -3.589e+00 -4.053e+00 -4.053e+00 -3.589e+00 -2.735e+00 - -1.700e+00 -7.868e-01 -1.352e-01 2.681e-01 4.681e-01 5.484e-01 - 5.484e-01 4.681e-01 2.681e-01 -1.352e-01 -7.868e-01 -1.700e+00 - -6.055e+00 -6.920e+00 -6.920e+00 -6.055e+00 -4.610e+00 -3.150e+00 - -1.708e+00 -6.222e-01 2.467e-02 3.565e-01 4.772e-01 4.772e-01 - 3.565e-01 2.467e-02 -6.222e-01 -1.708e+00 -3.150e+00 -4.610e+00 - -6.920e+00 -7.376e+00 -6.920e+00 -5.653e+00 -4.053e+00 -2.539e+00 - -1.189e+00 -2.924e-01 2.013e-01 4.297e-01 4.813e-01 4.297e-01 - 2.013e-01 -2.924e-01 -1.189e+00 -2.539e+00 -4.053e+00 -5.653e+00 - -6.920e+00 -6.920e+00 -6.054e+00 -4.611e+00 -3.145e+00 -1.703e+00 - -6.235e-01 2.209e-02 3.669e-01 4.832e-01 4.832e-01 3.669e-01 - 2.209e-02 -6.235e-01 -1.703e+00 -3.145e+00 -4.611e+00 -6.054e+00 - -6.055e+00 -5.653e+00 -4.611e+00 -3.363e+00 -2.007e+00 -8.769e-01 - -1.352e-01 2.929e-01 4.840e-01 5.218e-01 4.840e-01 2.929e-01 - -1.352e-01 -8.769e-01 -2.007e+00 -3.363e+00 -4.611e+00 -5.653e+00 - -4.610e+00 -4.053e+00 -3.145e+00 -2.007e+00 -9.730e-01 -2.346e-01 - 2.295e-01 4.710e-01 5.585e-01 5.585e-01 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2.808e-01 2.203e-01 2.015e-01 2.203e-01 2.808e-01 - 4.772e-01 4.813e-01 4.832e-01 4.840e-01 4.710e-01 4.587e-01 - 4.587e-01 4.710e-01 4.840e-01 4.832e-01 4.813e-01 4.772e-01 - 4.641e-01 4.455e-01 4.387e-01 4.387e-01 4.455e-01 4.641e-01 - 4.772e-01 4.297e-01 3.669e-01 2.929e-01 2.295e-01 2.073e-01 - 2.295e-01 2.929e-01 3.669e-01 4.297e-01 4.772e-01 5.091e-01 - 5.333e-01 5.462e-01 5.480e-01 5.462e-01 5.333e-01 5.091e-01 - 3.565e-01 2.013e-01 2.209e-02 -1.352e-01 -2.346e-01 -2.346e-01 - -1.352e-01 2.209e-02 2.013e-01 3.565e-01 4.641e-01 5.333e-01 - 5.887e-01 6.100e-01 6.100e-01 5.887e-01 5.333e-01 4.641e-01 - 2.467e-02 -2.924e-01 -6.235e-01 -8.769e-01 -9.730e-01 -8.769e-01 - -6.235e-01 -2.924e-01 2.467e-02 2.808e-01 4.455e-01 5.462e-01 - 6.100e-01 6.322e-01 6.100e-01 5.462e-01 4.455e-01 2.808e-01 - -6.222e-01 -1.189e+00 -1.703e+00 -2.007e+00 -2.007e+00 -1.703e+00 - -1.189e+00 -6.222e-01 -1.352e-01 2.203e-01 4.387e-01 5.480e-01 - 6.100e-01 6.100e-01 5.480e-01 4.387e-01 2.203e-01 -1.352e-01 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--git a/tests/integrate/117_PW_out_pot/result.ref b/tests/integrate/117_PW_out_pot/result.ref index ddc9c715fd..76124a7945 100644 --- a/tests/integrate/117_PW_out_pot/result.ref +++ b/tests/integrate/117_PW_out_pot/result.ref @@ -1,7 +1,7 @@ -etotref -3436.745619584442 -etotperatomref -3436.7456195844 +etotref -3526.201516177710 +etotperatomref -3526.2015161777 ComparePot1_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref 0.25894 +totaltimeref 0.37 diff --git a/tests/integrate/117_PW_out_pot_nscf/INPUT b/tests/integrate/117_PW_out_pot_nscf/INPUT new file mode 100644 index 0000000000..cbfed31404 --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +out_pot 1 + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + diff --git a/tests/integrate/117_PW_out_pot_nscf/KPT b/tests/integrate/117_PW_out_pot_nscf/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/117_PW_out_pot_nscf/STRU b/tests/integrate/117_PW_out_pot_nscf/STRU new file mode 100644 index 0000000000..36abe7d942 --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/STRU @@ -0,0 +1,18 @@ +ATOMIC_SPECIES +Ce 140.115 58_Ce.UPF upf201 + +LATTICE_CONSTANT +8.92 + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Ce +0.0 +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/117_PW_out_pot_nscf/jd b/tests/integrate/117_PW_out_pot_nscf/jd new file mode 100644 index 0000000000..ca6e5857ae --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/jd @@ -0,0 +1 @@ +test out_pot in PW KSDFT. symmetry = on. in nscf diff --git a/tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube b/tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube new file mode 100644 index 0000000000..060c98d4e7 --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube @@ -0,0 +1,169 @@ +Cubefile created from ABACUS. 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-3.977e-01 -3.977e-01 -1.812e-01 -3.885e-01 + -2.146e-01 -8.184e-01 -2.146e-01 + -3.022e-01 -7.004e-01 -1.247e+00 -7.004e-01 -3.022e-01 -2.146e-01 + -2.718e-01 -2.718e-01 -2.146e-01 + -1.926e+00 -2.968e+00 -2.968e+00 -1.926e+00 -7.744e-01 -8.184e-01 + -2.718e-01 -8.184e-01 -7.744e-01 + -4.800e+00 -6.360e+00 -4.800e+00 -2.656e+00 -7.744e-01 -2.146e-01 + -2.146e-01 -7.744e-01 -2.656e+00 diff --git a/tests/integrate/117_PW_out_pot_nscf/result.ref b/tests/integrate/117_PW_out_pot_nscf/result.ref new file mode 100644 index 0000000000..2bc525963e --- /dev/null +++ b/tests/integrate/117_PW_out_pot_nscf/result.ref @@ -0,0 +1,5 @@ +ComparePot1_pass 0 +pointgroupref O_h +spacegroupref O_h +nksibzref 3 +totaltimeref 0.35 diff --git a/tests/integrate/217_NO_out_pot/INPUT b/tests/integrate/217_NO_out_pot/INPUT index 5c83920650..4be2d520ed 100644 --- a/tests/integrate/217_NO_out_pot/INPUT +++ b/tests/integrate/217_NO_out_pot/INPUT @@ -10,7 +10,7 @@ orbital_dir ../../PP_ORB out_pot 1 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 5 scf_thr 1e-6 scf_nmax 100 diff --git a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube index 47c4f8bc48..7875a44bce 100644 --- a/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube +++ b/tests/integrate/217_NO_out_pot/refSPIN1_POT.cube @@ -1,2312 +1,296 @@ Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 (nspin) 2 0.0 0.0 0.0 -24 0.212500 0.212500 0.000000 -24 0.212500 0.000000 0.212500 -24 0.000000 0.212500 0.212500 +12 0.425000 0.425000 0.000000 +12 0.425000 0.000000 0.425000 +12 0.000000 0.425000 0.425000 14 4 0.000000 0.000000 0.000000 14 4 2.550000 2.550000 2.550000 - -2.001e+01 -1.831e+01 -1.275e+01 -6.493e+00 -2.906e+00 -1.624e+00 - -9.867e-01 -5.909e-01 -3.728e-01 -2.443e-01 -1.860e-01 -1.493e-01 - -1.328e-01 -1.493e-01 -1.860e-01 -2.443e-01 -3.728e-01 -5.909e-01 - -9.867e-01 -1.624e+00 -2.906e+00 -6.493e+00 -1.275e+01 -1.831e+01 - -1.831e+01 -1.466e+01 -8.676e+00 -3.979e+00 -2.021e+00 -1.234e+00 - -7.385e-01 -4.895e-01 -3.614e-01 -3.114e-01 -2.892e-01 -2.718e-01 - -2.718e-01 -2.892e-01 -3.114e-01 -3.614e-01 -4.895e-01 -7.385e-01 - -1.234e+00 -2.021e+00 -3.979e+00 -8.676e+00 -1.466e+01 -1.831e+01 - -1.275e+01 -8.676e+00 -4.462e+00 -2.274e+00 -1.418e+00 -8.599e-01 - -5.706e-01 -4.562e-01 -4.259e-01 -4.362e-01 -4.456e-01 -4.552e-01 - 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2.494e-01 2.366e-01 - 2.418e-01 2.375e-01 2.615e-01 3.086e-01 2.890e-01 2.890e-01 - 3.086e-01 2.615e-01 2.375e-01 2.418e-01 2.366e-01 2.494e-01 - 2.414e-01 2.184e-01 1.855e-01 1.580e-01 1.765e-01 1.765e-01 - 2.208e-01 2.588e-01 2.511e-01 2.344e-01 2.160e-01 2.190e-01 - 2.405e-01 2.375e-01 2.810e-01 3.199e-01 3.155e-01 3.199e-01 - 2.810e-01 2.375e-01 2.405e-01 2.190e-01 2.160e-01 2.344e-01 - 2.511e-01 2.588e-01 2.208e-01 2.168e-01 2.412e-01 2.168e-01 - 2.621e-01 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 - 2.418e-01 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 - 2.639e-01 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 - 2.553e-01 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.556e-01 2.366e-01 2.253e-01 2.344e-01 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2.166e-01 2.084e-01 2.190e-01 2.418e-01 - 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 2.639e-01 - 2.418e-01 2.209e-01 2.253e-01 2.458e-01 2.599e-01 2.542e-01 - 2.054e-01 1.939e-01 2.123e-01 1.939e-01 2.054e-01 2.542e-01 - 2.599e-01 2.458e-01 2.253e-01 2.209e-01 2.418e-01 2.511e-01 - 2.968e-01 3.341e-01 3.311e-01 3.341e-01 2.968e-01 2.511e-01 - 2.519e-01 2.553e-01 2.599e-01 2.296e-01 1.885e-01 1.424e-01 - 1.122e-01 1.243e-01 1.243e-01 1.122e-01 1.424e-01 1.885e-01 - 2.296e-01 2.599e-01 2.553e-01 2.519e-01 2.639e-01 2.968e-01 - 3.358e-01 3.365e-01 3.365e-01 3.358e-01 2.968e-01 2.639e-01 - 2.621e-01 2.542e-01 1.885e-01 1.137e-01 6.925e-02 3.227e-02 - 6.839e-03 -4.236e-04 6.839e-03 3.227e-02 6.925e-02 1.137e-01 - 1.885e-01 2.542e-01 2.621e-01 2.807e-01 3.221e-01 3.341e-01 - 3.365e-01 3.389e-01 3.365e-01 3.341e-01 3.221e-01 2.807e-01 - 2.054e-01 1.424e-01 6.925e-02 1.424e-02 -3.703e-02 -8.381e-02 - -1.223e-01 -1.223e-01 -8.381e-02 -3.703e-02 1.424e-02 6.925e-02 - 1.424e-01 2.054e-01 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- -4.259e-01 -2.828e-01 -1.196e-01 1.777e-02 1.147e-01 2.184e-01 - 2.511e-01 2.253e-01 2.160e-01 2.253e-01 2.511e-01 2.184e-01 - 1.147e-01 1.777e-02 -1.196e-01 -2.828e-01 -4.259e-01 -5.471e-01 - -6.205e-01 -6.685e-01 -6.685e-01 -6.205e-01 -5.471e-01 -4.475e-01 - -3.114e-01 -1.630e-01 -2.321e-02 8.620e-02 1.855e-01 2.588e-01 - 2.553e-01 2.366e-01 2.366e-01 2.553e-01 2.588e-01 1.855e-01 - 8.620e-02 -2.321e-02 -1.630e-01 -3.114e-01 -4.475e-01 -5.471e-01 - -5.706e-01 -5.994e-01 -5.706e-01 -5.068e-01 -4.259e-01 -3.114e-01 - -1.860e-01 -6.017e-02 6.825e-02 1.580e-01 2.208e-01 2.621e-01 - 2.615e-01 2.556e-01 2.615e-01 2.621e-01 2.208e-01 1.580e-01 - 6.825e-02 -6.017e-02 -1.860e-01 -3.114e-01 -4.259e-01 -5.068e-01 - -4.895e-01 -4.895e-01 -4.426e-01 -3.818e-01 -2.828e-01 -1.630e-01 - -6.017e-02 6.678e-02 1.765e-01 2.168e-01 2.492e-01 2.759e-01 - 2.740e-01 2.740e-01 2.759e-01 2.492e-01 2.168e-01 1.765e-01 - 6.678e-02 -6.017e-02 -1.630e-01 -2.828e-01 -3.818e-01 -4.426e-01 - -3.728e-01 -3.486e-01 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1.552e-01 2.024e-01 2.299e-01 2.414e-01 2.511e-01 2.553e-01 - 2.615e-01 2.740e-01 3.124e-01 3.349e-01 3.302e-01 3.349e-01 - 3.124e-01 2.740e-01 2.615e-01 2.553e-01 2.511e-01 2.414e-01 - 2.299e-01 2.024e-01 1.552e-01 1.418e-01 1.500e-01 1.418e-01 - 2.503e-01 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 - 2.556e-01 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 - 2.740e-01 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 - 2.672e-01 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.615e-01 2.366e-01 2.160e-01 2.166e-01 2.160e-01 2.366e-01 - 2.615e-01 2.759e-01 2.977e-01 3.093e-01 2.977e-01 2.759e-01 - 2.418e-01 2.190e-01 2.084e-01 2.166e-01 2.253e-01 2.553e-01 - 2.621e-01 2.492e-01 2.701e-01 2.701e-01 2.492e-01 2.621e-01 - 2.553e-01 2.253e-01 2.166e-01 2.084e-01 2.190e-01 2.418e-01 - 2.639e-01 3.221e-01 3.581e-01 3.581e-01 3.221e-01 2.639e-01 - 2.405e-01 2.190e-01 2.160e-01 2.344e-01 2.511e-01 2.588e-01 - 2.208e-01 2.168e-01 2.412e-01 2.168e-01 2.208e-01 2.588e-01 - 2.511e-01 2.344e-01 2.160e-01 2.190e-01 2.405e-01 2.375e-01 - 2.810e-01 3.199e-01 3.155e-01 3.199e-01 2.810e-01 2.375e-01 - 2.418e-01 2.366e-01 2.494e-01 2.414e-01 2.184e-01 1.855e-01 - 1.580e-01 1.765e-01 1.765e-01 1.580e-01 1.855e-01 2.184e-01 - 2.414e-01 2.494e-01 2.366e-01 2.418e-01 2.375e-01 2.615e-01 - 3.086e-01 2.890e-01 2.890e-01 3.086e-01 2.615e-01 2.375e-01 - 2.615e-01 2.672e-01 2.299e-01 1.574e-01 1.147e-01 8.620e-02 - 6.825e-02 6.678e-02 6.825e-02 8.620e-02 1.147e-01 1.574e-01 - 2.299e-01 2.672e-01 2.615e-01 2.639e-01 2.810e-01 3.086e-01 - 3.042e-01 2.861e-01 3.042e-01 3.086e-01 2.810e-01 2.639e-01 - 2.503e-01 2.024e-01 1.187e-01 5.602e-02 1.777e-02 -2.321e-02 - -6.017e-02 -6.017e-02 -2.321e-02 1.777e-02 5.602e-02 1.187e-01 - 2.024e-01 2.503e-01 2.759e-01 3.221e-01 3.199e-01 2.890e-01 - 2.861e-01 2.861e-01 2.890e-01 3.199e-01 3.221e-01 2.759e-01 - 1.552e-01 7.876e-02 7.587e-03 -6.287e-02 -1.196e-01 -1.630e-01 - -1.860e-01 -1.630e-01 -1.196e-01 -6.287e-02 7.587e-03 7.876e-02 - 1.552e-01 2.182e-01 2.977e-01 3.581e-01 3.155e-01 2.890e-01 - 3.042e-01 2.890e-01 3.155e-01 3.581e-01 2.977e-01 2.182e-01 - 4.675e-02 -4.386e-02 -1.429e-01 -2.358e-01 -2.828e-01 -3.114e-01 - -3.114e-01 -2.828e-01 -2.358e-01 -1.429e-01 -4.386e-02 4.675e-02 - 1.418e-01 2.165e-01 3.093e-01 3.581e-01 3.199e-01 3.086e-01 - 3.086e-01 3.199e-01 3.581e-01 3.093e-01 2.165e-01 1.418e-01 - -8.537e-02 -1.954e-01 -3.067e-01 -3.818e-01 -4.259e-01 -4.475e-01 - -4.259e-01 -3.818e-01 -3.067e-01 -1.954e-01 -8.537e-02 4.178e-02 - 1.500e-01 2.165e-01 2.977e-01 3.221e-01 2.810e-01 2.615e-01 - 2.810e-01 3.221e-01 2.977e-01 2.165e-01 1.500e-01 4.178e-02 - -2.345e-01 -3.486e-01 -4.426e-01 -5.068e-01 -5.471e-01 -5.471e-01 - -5.068e-01 -4.426e-01 -3.486e-01 -2.345e-01 -1.034e-01 4.178e-02 - 1.418e-01 2.182e-01 2.759e-01 2.639e-01 2.375e-01 2.375e-01 - 2.639e-01 2.759e-01 2.182e-01 1.418e-01 4.178e-02 -1.034e-01 - -5.909e-01 -7.385e-01 -8.599e-01 -9.316e-01 -9.316e-01 -8.599e-01 - -7.385e-01 -5.909e-01 -4.150e-01 -2.345e-01 -6.380e-02 7.386e-02 - 1.795e-01 2.504e-01 2.556e-01 2.418e-01 2.418e-01 2.556e-01 - 2.504e-01 1.795e-01 7.386e-02 -6.380e-02 -2.345e-01 -4.150e-01 - -7.385e-01 -8.932e-01 -1.011e+00 -1.056e+00 -1.011e+00 -8.932e-01 - -7.385e-01 -5.541e-01 -3.661e-01 -1.853e-01 -1.458e-02 1.105e-01 - 2.111e-01 2.565e-01 2.366e-01 2.209e-01 2.366e-01 2.565e-01 - 2.111e-01 1.105e-01 -1.458e-02 -1.853e-01 -3.661e-01 -5.541e-01 - -8.599e-01 -1.011e+00 -1.103e+00 -1.103e+00 -1.011e+00 -8.599e-01 - -6.697e-01 -4.743e-01 -3.022e-01 -1.143e-01 4.072e-02 1.395e-01 - 2.286e-01 2.494e-01 2.253e-01 2.253e-01 2.494e-01 2.286e-01 - 1.395e-01 4.072e-02 -1.143e-01 -3.022e-01 -4.743e-01 -6.697e-01 - -9.316e-01 -1.056e+00 -1.103e+00 -1.056e+00 -9.316e-01 -7.580e-01 - -5.599e-01 -3.828e-01 -2.064e-01 -2.533e-02 8.353e-02 1.674e-01 - 2.414e-01 2.458e-01 2.344e-01 2.458e-01 2.414e-01 1.674e-01 - 8.353e-02 -2.533e-02 -2.064e-01 -3.828e-01 -5.599e-01 -7.580e-01 - -9.316e-01 -1.011e+00 -1.011e+00 -9.316e-01 -7.911e-01 -6.198e-01 - -4.362e-01 -2.592e-01 -8.069e-02 5.652e-02 1.363e-01 2.184e-01 - 2.599e-01 2.494e-01 2.494e-01 2.599e-01 2.184e-01 1.363e-01 - 5.652e-02 -8.069e-02 -2.592e-01 -4.362e-01 -6.198e-01 -7.911e-01 - -8.599e-01 -8.932e-01 -8.599e-01 -7.580e-01 -6.198e-01 -4.618e-01 - -2.892e-01 -1.270e-01 1.880e-02 1.157e-01 1.855e-01 2.542e-01 - 2.672e-01 2.565e-01 2.672e-01 2.542e-01 1.855e-01 1.157e-01 - 1.880e-02 -1.270e-01 -2.892e-01 -4.618e-01 -6.198e-01 -7.580e-01 - -7.385e-01 -7.385e-01 -6.697e-01 -5.599e-01 -4.362e-01 -2.892e-01 - -1.493e-01 -1.932e-02 9.828e-02 1.580e-01 2.054e-01 2.503e-01 - 2.504e-01 2.504e-01 2.503e-01 2.054e-01 1.580e-01 9.828e-02 - -1.932e-02 -1.493e-01 -2.892e-01 -4.362e-01 -5.599e-01 -6.697e-01 - -5.909e-01 -5.541e-01 -4.743e-01 -3.828e-01 -2.592e-01 -1.270e-01 - -1.932e-02 9.690e-02 1.765e-01 1.939e-01 2.182e-01 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2.619e-01 2.681e-01 2.576e-01 2.681e-01 - 2.619e-01 2.426e-01 2.503e-01 2.542e-01 2.184e-01 1.674e-01 - 1.395e-01 1.105e-01 7.386e-02 5.784e-02 5.574e-02 5.784e-02 - 1.795e-01 2.111e-01 2.286e-01 2.414e-01 2.599e-01 2.672e-01 - 2.504e-01 2.455e-01 2.619e-01 2.544e-01 2.544e-01 2.619e-01 - 2.455e-01 2.504e-01 2.672e-01 2.599e-01 2.414e-01 2.286e-01 - 2.111e-01 1.795e-01 1.588e-01 1.524e-01 1.524e-01 1.588e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.504e-01 2.565e-01 2.494e-01 2.458e-01 2.494e-01 2.565e-01 - 2.504e-01 2.426e-01 2.377e-01 2.316e-01 2.377e-01 2.426e-01 - 2.556e-01 2.366e-01 2.253e-01 2.344e-01 2.494e-01 2.672e-01 - 2.503e-01 2.182e-01 2.165e-01 2.165e-01 2.182e-01 2.503e-01 - 2.672e-01 2.494e-01 2.344e-01 2.253e-01 2.366e-01 2.556e-01 - 2.740e-01 3.091e-01 3.216e-01 3.216e-01 3.091e-01 2.740e-01 - 2.418e-01 2.209e-01 2.253e-01 2.458e-01 2.599e-01 2.542e-01 - 2.054e-01 1.939e-01 2.123e-01 1.939e-01 2.054e-01 2.542e-01 - 2.599e-01 2.458e-01 2.253e-01 2.209e-01 2.418e-01 2.511e-01 - 2.968e-01 3.341e-01 3.311e-01 3.341e-01 2.968e-01 2.511e-01 - 2.418e-01 2.366e-01 2.494e-01 2.414e-01 2.184e-01 1.855e-01 - 1.580e-01 1.765e-01 1.765e-01 1.580e-01 1.855e-01 2.184e-01 - 2.414e-01 2.494e-01 2.366e-01 2.418e-01 2.375e-01 2.615e-01 - 3.086e-01 2.890e-01 2.890e-01 3.086e-01 2.615e-01 2.375e-01 - 2.556e-01 2.565e-01 2.286e-01 1.674e-01 1.363e-01 1.157e-01 - 9.828e-02 9.690e-02 9.828e-02 1.157e-01 1.363e-01 1.674e-01 - 2.286e-01 2.565e-01 2.556e-01 2.511e-01 2.615e-01 3.086e-01 - 2.999e-01 2.657e-01 2.999e-01 3.086e-01 2.615e-01 2.511e-01 - 2.504e-01 2.111e-01 1.395e-01 8.353e-02 5.652e-02 1.880e-02 - -1.932e-02 -1.932e-02 1.880e-02 5.652e-02 8.353e-02 1.395e-01 - 2.111e-01 2.504e-01 2.740e-01 2.968e-01 3.086e-01 2.999e-01 - 2.792e-01 2.792e-01 2.999e-01 3.086e-01 2.968e-01 2.740e-01 - 1.795e-01 1.105e-01 4.072e-02 -2.533e-02 -8.069e-02 -1.270e-01 - -1.493e-01 -1.270e-01 -8.069e-02 -2.533e-02 4.072e-02 1.105e-01 - 1.795e-01 2.426e-01 3.091e-01 3.341e-01 2.890e-01 2.657e-01 - 2.792e-01 2.657e-01 2.890e-01 3.341e-01 3.091e-01 2.426e-01 - 7.386e-02 -1.458e-02 -1.143e-01 -2.064e-01 -2.592e-01 -2.892e-01 - -2.892e-01 -2.592e-01 -2.064e-01 -1.143e-01 -1.458e-02 7.386e-02 - 1.588e-01 2.377e-01 3.216e-01 3.311e-01 2.890e-01 2.999e-01 - 2.999e-01 2.890e-01 3.311e-01 3.216e-01 2.377e-01 1.588e-01 - -6.380e-02 -1.853e-01 -3.022e-01 -3.828e-01 -4.362e-01 -4.618e-01 - -4.362e-01 -3.828e-01 -3.022e-01 -1.853e-01 -6.380e-02 5.784e-02 - 1.524e-01 2.316e-01 3.216e-01 3.341e-01 3.086e-01 3.086e-01 - 3.086e-01 3.341e-01 3.216e-01 2.316e-01 1.524e-01 5.784e-02 - -2.345e-01 -3.661e-01 -4.743e-01 -5.599e-01 -6.198e-01 -6.198e-01 - -5.599e-01 -4.743e-01 -3.661e-01 -2.345e-01 -8.842e-02 5.574e-02 - 1.524e-01 2.377e-01 3.091e-01 2.968e-01 2.615e-01 2.615e-01 - 2.968e-01 3.091e-01 2.377e-01 1.524e-01 5.574e-02 -8.842e-02 - -4.150e-01 -5.541e-01 -6.697e-01 -7.580e-01 -7.911e-01 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1.147e-01 8.353e-02 - 5.433e-02 6.608e-03 -4.626e-02 -7.564e-02 -8.458e-02 -7.564e-02 - 8.394e-02 1.148e-01 1.395e-01 1.574e-01 1.885e-01 2.024e-01 - 1.795e-01 1.706e-01 1.875e-01 1.801e-01 1.801e-01 1.875e-01 - 1.706e-01 1.795e-01 2.024e-01 1.885e-01 1.574e-01 1.395e-01 - 1.148e-01 8.394e-02 7.361e-02 6.723e-02 6.723e-02 7.361e-02 - 1.757e-01 2.111e-01 2.299e-01 2.296e-01 2.299e-01 2.111e-01 - 1.757e-01 1.706e-01 1.727e-01 1.646e-01 1.727e-01 1.706e-01 - 1.757e-01 2.111e-01 2.299e-01 2.296e-01 2.299e-01 2.111e-01 - 1.757e-01 1.706e-01 1.727e-01 1.646e-01 1.727e-01 1.706e-01 - 2.504e-01 2.672e-01 2.599e-01 2.414e-01 2.286e-01 2.111e-01 - 1.795e-01 1.588e-01 1.524e-01 1.524e-01 1.588e-01 1.795e-01 - 2.111e-01 2.286e-01 2.414e-01 2.599e-01 2.672e-01 2.504e-01 - 2.455e-01 2.619e-01 2.544e-01 2.544e-01 2.619e-01 2.455e-01 - 2.615e-01 2.553e-01 2.511e-01 2.414e-01 2.299e-01 2.024e-01 - 1.552e-01 1.418e-01 1.500e-01 1.418e-01 1.552e-01 2.024e-01 - 2.299e-01 2.414e-01 2.511e-01 2.553e-01 2.615e-01 2.740e-01 - 3.124e-01 3.349e-01 3.302e-01 3.349e-01 3.124e-01 2.740e-01 - 2.519e-01 2.553e-01 2.599e-01 2.296e-01 1.885e-01 1.424e-01 - 1.122e-01 1.243e-01 1.243e-01 1.122e-01 1.424e-01 1.885e-01 - 2.296e-01 2.599e-01 2.553e-01 2.519e-01 2.639e-01 2.968e-01 - 3.358e-01 3.365e-01 3.365e-01 3.358e-01 2.968e-01 2.639e-01 - 2.615e-01 2.672e-01 2.299e-01 1.574e-01 1.147e-01 8.620e-02 - 6.825e-02 6.678e-02 6.825e-02 8.620e-02 1.147e-01 1.574e-01 - 2.299e-01 2.672e-01 2.615e-01 2.639e-01 2.810e-01 3.086e-01 - 3.042e-01 2.861e-01 3.042e-01 3.086e-01 2.810e-01 2.639e-01 - 2.504e-01 2.111e-01 1.395e-01 8.353e-02 5.652e-02 1.880e-02 - -1.932e-02 -1.932e-02 1.880e-02 5.652e-02 8.353e-02 1.395e-01 - 2.111e-01 2.504e-01 2.740e-01 2.968e-01 3.086e-01 2.999e-01 - 2.792e-01 2.792e-01 2.999e-01 3.086e-01 2.968e-01 2.740e-01 - 1.757e-01 1.148e-01 5.433e-02 -8.731e-03 -6.509e-02 -1.118e-01 - -1.328e-01 -1.118e-01 -6.509e-02 -8.731e-03 5.433e-02 1.148e-01 - 1.757e-01 2.455e-01 3.124e-01 3.358e-01 3.042e-01 2.792e-01 - 2.800e-01 2.792e-01 3.042e-01 3.358e-01 3.124e-01 2.455e-01 - 8.394e-02 6.608e-03 -9.286e-02 -1.941e-01 -2.505e-01 -2.718e-01 - -2.718e-01 -2.505e-01 -1.941e-01 -9.286e-02 6.608e-03 8.394e-02 - 1.706e-01 2.619e-01 3.349e-01 3.365e-01 2.861e-01 2.792e-01 - 2.792e-01 2.861e-01 3.365e-01 3.349e-01 2.619e-01 1.706e-01 - -4.626e-02 -1.736e-01 -3.022e-01 -3.932e-01 -4.456e-01 -4.660e-01 - -4.456e-01 -3.932e-01 -3.022e-01 -1.736e-01 -4.626e-02 7.361e-02 - 1.727e-01 2.544e-01 3.302e-01 3.365e-01 3.042e-01 2.999e-01 - 3.042e-01 3.365e-01 3.302e-01 2.544e-01 1.727e-01 7.361e-02 - -2.331e-01 -3.850e-01 -5.120e-01 -6.166e-01 -6.878e-01 -6.878e-01 - -6.166e-01 -5.120e-01 -3.850e-01 -2.331e-01 -7.564e-02 6.723e-02 - 1.646e-01 2.544e-01 3.349e-01 3.358e-01 3.086e-01 3.086e-01 - 3.358e-01 3.349e-01 2.544e-01 1.646e-01 6.723e-02 -7.564e-02 - -4.501e-01 -6.345e-01 -7.984e-01 -9.213e-01 -9.648e-01 -9.213e-01 - -7.984e-01 -6.345e-01 -4.501e-01 -2.605e-01 -8.458e-02 6.723e-02 - 1.727e-01 2.619e-01 3.124e-01 2.968e-01 2.810e-01 2.968e-01 - 3.124e-01 2.619e-01 1.727e-01 6.723e-02 -8.458e-02 -2.605e-01 - -7.148e-01 -9.421e-01 -1.133e+00 -1.232e+00 -1.232e+00 -1.133e+00 - -9.421e-01 -7.148e-01 -4.748e-01 -2.605e-01 -7.564e-02 7.361e-02 - 1.706e-01 2.455e-01 2.740e-01 2.639e-01 2.639e-01 2.740e-01 - 2.455e-01 1.706e-01 7.361e-02 -7.564e-02 -2.605e-01 -4.748e-01 - -1.624e+00 -2.021e+00 -2.274e+00 -2.274e+00 -2.021e+00 -1.624e+00 - -1.221e+00 -8.204e-01 -4.811e-01 -2.321e-01 -3.779e-02 8.394e-02 - 1.795e-01 2.503e-01 2.621e-01 2.621e-01 2.503e-01 1.795e-01 - 8.394e-02 -3.779e-02 -2.321e-01 -4.811e-01 -8.204e-01 -1.221e+00 - -2.021e+00 -2.445e+00 -2.619e+00 -2.445e+00 -2.021e+00 -1.557e+00 - -1.111e+00 -6.959e-01 -3.984e-01 -1.668e-01 6.608e-03 1.105e-01 - 2.024e-01 2.542e-01 2.588e-01 2.542e-01 2.024e-01 1.105e-01 - 6.608e-03 -1.668e-01 -3.984e-01 -6.959e-01 -1.111e+00 -1.557e+00 - -2.274e+00 -2.619e+00 -2.619e+00 -2.274e+00 -1.796e+00 -1.340e+00 - -8.920e-01 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2.890e-01 3.341e-01 3.091e-01 2.426e-01 - 8.394e-02 6.608e-03 -9.286e-02 -1.941e-01 -2.505e-01 -2.718e-01 - -2.718e-01 -2.505e-01 -1.941e-01 -9.286e-02 6.608e-03 8.394e-02 - 1.706e-01 2.619e-01 3.349e-01 3.365e-01 2.861e-01 2.792e-01 - 2.792e-01 2.861e-01 3.365e-01 3.349e-01 2.619e-01 1.706e-01 - -3.779e-02 -1.668e-01 -3.044e-01 -4.044e-01 -4.552e-01 -4.711e-01 - -4.552e-01 -4.044e-01 -3.044e-01 -1.668e-01 -3.779e-02 8.272e-02 - 1.875e-01 2.681e-01 3.396e-01 3.389e-01 2.861e-01 2.657e-01 - 2.861e-01 3.389e-01 3.396e-01 2.681e-01 1.875e-01 8.272e-02 - -2.321e-01 -3.984e-01 -5.431e-01 -6.636e-01 -7.403e-01 -7.403e-01 - -6.636e-01 -5.431e-01 -3.984e-01 -2.321e-01 -6.255e-02 8.781e-02 - 1.801e-01 2.576e-01 3.396e-01 3.365e-01 2.890e-01 2.890e-01 - 3.365e-01 3.396e-01 2.576e-01 1.801e-01 8.781e-02 -6.255e-02 - -4.811e-01 -6.959e-01 -8.920e-01 -1.038e+00 -1.089e+00 -1.038e+00 - -8.920e-01 -6.959e-01 -4.811e-01 -2.675e-01 -7.642e-02 8.086e-02 - 1.801e-01 2.681e-01 3.349e-01 3.341e-01 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2.977e-01 3.581e-01 3.155e-01 2.890e-01 - 3.042e-01 2.890e-01 3.155e-01 3.581e-01 2.977e-01 2.182e-01 - 7.386e-02 -1.458e-02 -1.143e-01 -2.064e-01 -2.592e-01 -2.892e-01 - -2.892e-01 -2.592e-01 -2.064e-01 -1.143e-01 -1.458e-02 7.386e-02 - 1.588e-01 2.377e-01 3.216e-01 3.311e-01 2.890e-01 2.999e-01 - 2.999e-01 2.890e-01 3.311e-01 3.216e-01 2.377e-01 1.588e-01 - -4.626e-02 -1.736e-01 -3.022e-01 -3.932e-01 -4.456e-01 -4.660e-01 - -4.456e-01 -3.932e-01 -3.022e-01 -1.736e-01 -4.626e-02 7.361e-02 - 1.727e-01 2.544e-01 3.302e-01 3.365e-01 3.042e-01 2.999e-01 - 3.042e-01 3.365e-01 3.302e-01 2.544e-01 1.727e-01 7.361e-02 - -2.321e-01 -3.984e-01 -5.431e-01 -6.636e-01 -7.403e-01 -7.403e-01 - -6.636e-01 -5.431e-01 -3.984e-01 -2.321e-01 -6.255e-02 8.781e-02 - 1.801e-01 2.576e-01 3.396e-01 3.365e-01 2.890e-01 2.890e-01 - 3.365e-01 3.396e-01 2.576e-01 1.801e-01 8.781e-02 -6.255e-02 - -4.962e-01 -7.199e-01 -9.310e-01 -1.094e+00 -1.152e+00 -1.094e+00 - -9.310e-01 -7.199e-01 -4.962e-01 -2.733e-01 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-1.120e+00 -6.578e-01 -1.706e-01 + 2.690e-01 2.404e-01 2.690e-01 -1.706e-01 -6.578e-01 -1.120e+00 diff --git a/tests/integrate/217_NO_out_pot/result.ref b/tests/integrate/217_NO_out_pot/result.ref index 83f6f1aaa2..6e1c11306c 100644 --- a/tests/integrate/217_NO_out_pot/result.ref +++ b/tests/integrate/217_NO_out_pot/result.ref @@ -1,7 +1,7 @@ -etotref -196.6219104986880 -etotperatomref -98.3109552493 +etotref -196.6254053459522 +etotperatomref -98.3127026730 ComparePot1_pass 0 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.54803 +totaltimeref 0.55 diff --git a/tests/integrate/217_NO_out_pot_nscf/INPUT b/tests/integrate/217_NO_out_pot_nscf/INPUT new file mode 100644 index 0000000000..11edee47e9 --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +out_pot 1 + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/integrate/217_NO_out_pot_nscf/KPT b/tests/integrate/217_NO_out_pot_nscf/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/217_NO_out_pot_nscf/STRU b/tests/integrate/217_NO_out_pot_nscf/STRU new file mode 100644 index 0000000000..37d6597727 --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/217_NO_out_pot_nscf/jd b/tests/integrate/217_NO_out_pot_nscf/jd new file mode 100644 index 0000000000..b61f736f31 --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/jd @@ -0,0 +1 @@ +test out_pot with LCAO basis, symmetry=on in nscf diff --git a/tests/integrate/217_NO_out_pot_nscf/refSPIN1_POT.cube b/tests/integrate/217_NO_out_pot_nscf/refSPIN1_POT.cube new file mode 100644 index 0000000000..fd4ff0104e --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/refSPIN1_POT.cube @@ -0,0 +1,296 @@ +Cubefile created from ABACUS. 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-1.093e-01 -7.466e-01 + -5.025e+00 -8.114e+00 -5.025e+00 -1.364e+00 -7.466e-01 -2.066e-01 + 2.518e-01 2.501e-01 2.518e-01 -2.066e-01 -7.466e-01 -1.364e+00 diff --git a/tests/integrate/217_NO_out_pot_nscf/result.ref b/tests/integrate/217_NO_out_pot_nscf/result.ref new file mode 100644 index 0000000000..9bdd0ce2c4 --- /dev/null +++ b/tests/integrate/217_NO_out_pot_nscf/result.ref @@ -0,0 +1,5 @@ +ComparePot1_pass 0 +pointgroupref T_d +spacegroupref O_h +nksibzref 1 +totaltimeref 0.49 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index c334f7f375..664f7e28ee 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -85,6 +85,7 @@ 116_PW_scan_Si2 116_PW_scan_Si2_nspin2 117_PW_out_pot +117_PW_out_pot_nscf 118_PW_CHG_BINARY 118_PW_WFC_BINARY 120_PW_KP_MD_MSST @@ -172,6 +173,7 @@ 215_NO_sol_H2 216_NO_scan_Si2 217_NO_out_pot +217_NO_out_pot_nscf 220_NO_KP_MD_MSST 220_NO_KP_MD_MSST_level2 220_NO_KP_MD_NVT