From 0d46c99e22706f93e47fa2ba37b781e5f3a34ab5 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Thu, 8 May 2025 16:04:29 +0800 Subject: [PATCH 1/9] Move DeePKS printing message from screen to log file. --- source/module_esolver/lcao_after_scf.cpp | 3 ++- .../module_deepks/LCAO_deepks_interface.cpp | 17 ++++++++++++----- .../module_deepks/LCAO_deepks_interface.h | 3 ++- 3 files changed, 16 insertions(+), 7 deletions(-) diff --git a/source/module_esolver/lcao_after_scf.cpp b/source/module_esolver/lcao_after_scf.cpp index 7e47336ac4..086b4bd47b 100644 --- a/source/module_esolver/lcao_after_scf.cpp +++ b/source/module_esolver/lcao_after_scf.cpp @@ -210,7 +210,8 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep, const *(this->psi), dynamic_cast*>(this->pelec)->get_DM(), p_ham_deepks, - GlobalV::MY_RANK); + GlobalV::MY_RANK, + GlobalV::ofs_running); } #endif diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 0b097fff5c..4275a6aab1 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -28,7 +28,8 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, const psi::Psi& psi, const elecstate::DensityMatrix* dm, hamilt::HamiltLCAO* p_ham, - const int rank) + const int rank, + std::ostream& ofs_running) { ModuleBase::TITLE("LCAO_Deepks_Interface", "out_deepks_labels"); ModuleBase::timer::tick("LCAO_Deepks_Interface", "out_deepks_labels"); @@ -456,10 +457,16 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, if (PARAM.inp.deepks_scf) { DeePKS_domain::cal_e_delta_band(dm->get_DMK_vector(), *h_delta, nks, nspin, ParaV, e_delta_band); - std::cout << "E_delta_band = " << std::setprecision(8) << e_delta_band << " Ry" - << " = " << std::setprecision(8) << e_delta_band * ModuleBase::Ry_to_eV << " eV" << std::endl; - std::cout << "E_delta_NN = " << std::setprecision(8) << E_delta << " Ry" - << " = " << std::setprecision(8) << E_delta * ModuleBase::Ry_to_eV << " eV" << std::endl; + if (rank == 0) + { + ofs_running << " DeePKS Energy Correction" << std::endl; + ofs_running << " -----------------------------------------------" << std::endl; + ofs_running << " E_delta_band = " << std::setprecision(8) << e_delta_band << " Ry" + << " = " << std::setprecision(8) << e_delta_band * ModuleBase::Ry_to_eV << " eV" << std::endl; + ofs_running << " E_delta_NN = " << std::setprecision(8) << E_delta << " Ry" + << " = " << std::setprecision(8) << E_delta * ModuleBase::Ry_to_eV << " eV" << std::endl; + ofs_running << " -----------------------------------------------" << std::endl; + } if (PARAM.inp.deepks_out_unittest) { LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, ParaV->nrow, dm->get_DMK_vector()); diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h index 075650b3f0..b92244e119 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h @@ -44,7 +44,8 @@ class LCAO_Deepks_Interface const psi::Psi& psid, const elecstate::DensityMatrix* dm, hamilt::HamiltLCAO* p_ham, - const int rank); + const int rank, + std::ostream& ofs_running); private: std::shared_ptr> ld; From 3378c36d19ed79f5900ace44de9560090e47119d Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Mon, 26 May 2025 20:26:58 +0800 Subject: [PATCH 2/9] Add support for DeePKS Real space Hamiltonian. --- .../module_deepks/LCAO_deepks_interface.cpp | 99 +++++--- .../module_deepks/deepks_vdrpre.cpp | 220 ++++++++++++++++-- .../module_deepks/deepks_vdrpre.h | 25 +- .../module_hcontainer/output_hcontainer.cpp | 7 +- .../module_hcontainer/output_hcontainer.h | 2 +- 5 files changed, 291 insertions(+), 62 deletions(-) diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 4275a6aab1..7dd13b95d7 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -274,14 +274,13 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } // end deepks_out_labels == 1 } // end bandgap label - // not add deepks_out_labels = 2 for HR yet // H(R) matrix part, for HR, base will not be calculated since they are HContainer objects if (PARAM.inp.deepks_v_delta < 0) { // set the output const double sparse_threshold = 1e-10; const int precision = 8; - const std::string file_hrtot = PARAM.globalv.global_out_dir + "deepks_hrtot.csr"; + const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "hamiltonian_r.csr"); hamilt::HContainer* hR_tot = (p_ham->getHR()); if (rank == 0) @@ -290,47 +289,75 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, ofs_hr << "Matrix Dimension of H(R): " << hR_tot->get_nbasis() << std::endl; ofs_hr << "Matrix number of H(R): " << hR_tot->size_R_loop() << std::endl; hamilt::Output_HContainer out_hr(hR_tot, ofs_hr, sparse_threshold, precision); - out_hr.write(); + out_hr.write(true); // write all the matrices, including empty ones ofs_hr.close(); } if (PARAM.inp.deepks_scf) { - const std::string file_vdeltar = PARAM.globalv.global_out_dir + "deepks_hrdelta.csr"; - hamilt::HContainer* h_deltaR = p_ham->get_V_delta_R(); - - if (rank == 0) + if (PARAM.inp.deepks_out_labels == 1) { - std::ofstream ofs_hr(file_vdeltar, std::ios::out); - ofs_hr << "Matrix Dimension of H_delta(R): " << h_deltaR->get_nbasis() << std::endl; - ofs_hr << "Matrix number of H_delta(R): " << h_deltaR->size_R_loop() << std::endl; - hamilt::Output_HContainer out_hr(h_deltaR, ofs_hr, sparse_threshold, precision); - out_hr.write(); - ofs_hr.close(); - } + const std::string file_vdeltar = PARAM.globalv.global_out_dir + "deepks_hrdelta.csr"; + hamilt::HContainer* h_deltaR = p_ham->get_V_delta_R(); + + if (rank == 0) + { + std::ofstream ofs_hr(file_vdeltar, std::ios::out); + ofs_hr << "Matrix Dimension of H_delta(R): " << h_deltaR->get_nbasis() << std::endl; + ofs_hr << "Matrix number of H_delta(R): " << h_deltaR->size_R_loop() << std::endl; + hamilt::Output_HContainer out_hr(h_deltaR, ofs_hr, sparse_threshold, precision); + out_hr.write(true); // write all the matrices, including empty ones + ofs_hr.close(); + } - torch::Tensor phialpha_r_out; - torch::Tensor R_query; - DeePKS_domain::prepare_phialpha_r(nlocal, - lmaxd, - inlmax, - nat, - phialpha, - ucell, - orb, - *ParaV, - GridD, - phialpha_r_out, - R_query); - const std::string file_phialpha_r = PARAM.globalv.global_out_dir + "deepks_phialpha_r.npy"; - const std::string file_R_query = PARAM.globalv.global_out_dir + "deepks_R_query.npy"; - LCAO_deepks_io::save_tensor2npy(file_phialpha_r, phialpha_r_out, rank); - LCAO_deepks_io::save_tensor2npy(file_R_query, R_query, rank); - - torch::Tensor gevdm_out; - DeePKS_domain::prepare_gevdm(nat, lmaxd, inlmax, orb, gevdm, gevdm_out); - const std::string file_gevdm = PARAM.globalv.global_out_dir + "deepks_gevdm.npy"; - LCAO_deepks_io::save_tensor2npy(file_gevdm, gevdm_out, rank); + if (PARAM.inp.deepks_v_delta == -1) + { + int R_size = DeePKS_domain::get_R_size(*h_deltaR); + torch::Tensor vdr_precalc; + DeePKS_domain::cal_vdr_precalc(nlocal, + lmaxd, + inlmax, + nat, + nks, + R_size, + inl2l, + kvec_d, + phialpha, + gevdm, + inl_index, + ucell, + orb, + *ParaV, + GridD, + vdr_precalc); + + const std::string file_vdrpre = PARAM.globalv.global_out_dir + "deepks_vdrpre.npy"; + LCAO_deepks_io::save_tensor2npy(file_vdrpre, vdr_precalc, rank); + } + else if (PARAM.inp.deepks_v_delta == -2) + { + int R_size = DeePKS_domain::get_R_size(*h_deltaR); + torch::Tensor phialpha_r_out; + DeePKS_domain::prepare_phialpha_r(nlocal, + lmaxd, + inlmax, + nat, + R_size, + phialpha, + ucell, + orb, + *ParaV, + GridD, + phialpha_r_out); + const std::string file_phialpha_r = PARAM.globalv.global_out_dir + "deepks_phialpha_r.npy"; + LCAO_deepks_io::save_tensor2npy(file_phialpha_r, phialpha_r_out, rank); + + torch::Tensor gevdm_out; + DeePKS_domain::prepare_gevdm(nat, lmaxd, inlmax, orb, gevdm, gevdm_out); + const std::string file_gevdm = PARAM.globalv.global_out_dir + "deepks_gevdm.npy"; + LCAO_deepks_io::save_tensor2npy(file_gevdm, gevdm_out, rank); + } + } } } diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp index 6ee15925c0..90dae8b8da 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp @@ -14,32 +14,25 @@ #include "module_parameter/parameter.h" void DeePKS_domain::prepare_phialpha_r(const int nlocal, - const int lmaxd, - const int inlmax, - const int nat, - const std::vector*> phialpha, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Parallel_Orbitals& pv, - const Grid_Driver& GridD, - torch::Tensor& phialpha_r_out, - torch::Tensor& R_query) + const int lmaxd, + const int inlmax, + const int nat, + const int R_size, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& phialpha_r_out) { ModuleBase::TITLE("DeePKS_domain", "prepare_phialpha_r"); ModuleBase::timer::tick("DeePKS_domain", "prepare_phialpha_r"); constexpr torch::Dtype dtype = torch::kFloat64; int nlmax = inlmax / nat; int mmax = 2 * lmaxd + 1; - auto size_R = static_cast(phialpha[0]->size_R_loop()); - phialpha_r_out = torch::zeros({size_R, nat, nlmax, nlocal, mmax}, dtype); - R_query = torch::zeros({size_R, 3}, torch::kInt32); - auto accessor = phialpha_r_out.accessor(); - auto R_accessor = R_query.accessor(); - for (int iR = 0; iR < size_R; ++iR) - { - phialpha[0]->loop_R(iR, R_accessor[iR][0], R_accessor[iR][1], R_accessor[iR][2]); - } + phialpha_r_out = torch::zeros({R_size, R_size, R_size, nat, nlmax, nlocal, mmax}, dtype); + auto accessor = phialpha_r_out.accessor(); DeePKS_domain::iterate_ad1( ucell, @@ -81,18 +74,22 @@ void DeePKS_domain::prepare_phialpha_r(const int nlocal, const int nm = 2 * L0 + 1; for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d { - accessor[iR][iat][nl][iw1_all][m1] += overlap->get_value(iw1, ib + m1); + int iRx = DeePKS_domain::mapping_R(dR.x); + int iRy = DeePKS_domain::mapping_R(dR.y); + int iRz = DeePKS_domain::mapping_R(dR.z); + accessor[iRx][iRy][iRz][iat][nl][iw1_all][m1] + += overlap->get_value(iw1, ib + m1); } ib += nm; nl++; } } - } // end iw + } // end iw } ); #ifdef __MPI - int size = size_R * nat * nlmax * nlocal * mmax; + int size = R_size * R_size * R_size * nat * nlmax * nlocal * mmax; double* data_ptr = phialpha_r_out.data_ptr(); Parallel_Reduce::reduce_all(data_ptr, size); @@ -101,4 +98,183 @@ void DeePKS_domain::prepare_phialpha_r(const int nlocal, ModuleBase::timer::tick("DeePKS_domain", "prepare_phialpha_r"); return; } + +void DeePKS_domain::cal_vdr_precalc(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int R_size, + const std::vector& inl2l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& vdr_precalc) +{ + ModuleBase::TITLE("DeePKS_domain", "calc_vdr_precalc"); + ModuleBase::timer::tick("DeePKS_domain", "calc_vdr_precalc"); + + torch::Tensor vdr_pdm + = torch::zeros({R_size, R_size, R_size, nlocal, nlocal, inlmax, (2 * lmaxd + 1), (2 * lmaxd + 1)}, + torch::TensorOptions().dtype(torch::kFloat64)); + auto accessor = vdr_pdm.accessor(); + + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) + { + const int T0 = ucell.iat2it[iat]; + const int I0 = ucell.iat2ia[iat]; + if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr + || phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) + { + return; // to next loop + } + + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); + ModuleBase::Vector3 dR = dR1 - dR2; + int iRx = DeePKS_domain::mapping_R(dR.x); + int iRy = DeePKS_domain::mapping_R(dR.y); + int iRz = DeePKS_domain::mapping_R(dR.z); + + for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + { + const int iw1_all = start1 + iw1; // this is \mu + const int iw1_local = pv.global2local_row(iw1_all); + if (iw1_local < 0) + { + continue; + } + for (int iw2 = 0; iw2 < nw2_tot; ++iw2) + { + const int iw2_all = start2 + iw2; // this is \nu + const int iw2_local = pv.global2local_col(iw2_all); + if (iw2_local < 0) + { + continue; + } + + int ib = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + const int inl = inl_index[T0](I0, L0, N0); + const int nm = 2 * L0 + 1; + + for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d + { + for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d + { + double tmp = overlap_1->get_value(iw1, ib + m1) + * overlap_2->get_value(iw2, ib + m2); + accessor[iRx][iRy][iRz][iw1_all][iw2_all][inl][m1][m2] + += tmp; + } + } + ib += nm; + } + } + } // iw2 + } // iw1 + } + ); + +#ifdef __MPI + const int size = R_size * R_size * R_size * nlocal * nlocal * inlmax * (2 * lmaxd + 1) * (2 * lmaxd + 1); + double* data_ptr = vdr_pdm.data_ptr(); + Parallel_Reduce::reduce_all(data_ptr, size); +#endif + + // transfer v_delta_pdm to v_delta_pdm_vector + int nlmax = inlmax / nat; + std::vector vdr_pdm_vector; + for (int nl = 0; nl < nlmax; ++nl) + { + int nm = 2 * inl2l[nl] + 1; + torch::Tensor vdr_pdm_sliced = vdr_pdm.slice(5, nl, inlmax, nlmax).slice(6, 0, nm, 1).slice(7, 0, nm, 1); + vdr_pdm_vector.push_back(vdr_pdm_sliced); + } + + assert(vdr_pdm_vector.size() == nlmax); + + // einsum for each nl: + std::vector vdr_vector; + for (int nl = 0; nl < nlmax; ++nl) + { + vdr_vector.push_back(at::einsum("pqrxyamn, avmn->pqrxyav", {vdr_pdm_vector[nl], gevdm[nl]})); + } + + vdr_precalc = torch::cat(vdr_vector, -1); + + ModuleBase::timer::tick("DeePKS_domain", "calc_vdr_precalc"); + return; +} + +int DeePKS_domain::mapping_R(int R) +{ + // R_index mapping: index(R) = 2R-1 if R > 0, index(R) = -2R if R <= 0 + // after mapping, the new index [0,1,2,3,4,...] -> old index [0,1,-1,2,-2,...] + // This manipulation makes sure that the new index is natural number + // which makes it available to be used as index in torch::Tensor + int R_index = 0; + if (R > 0) + { + R_index = 2 * R - 1; + } + else + { + R_index = -2 * R; + } + return R_index; +} + +template +int DeePKS_domain::get_R_size(const hamilt::HContainer& hcontainer) +{ + // get R_size from hcontainer + int R_size = 0; + if (hcontainer.size_R_loop() > 0) + { + for (int iR = 0; iR < hcontainer.size_R_loop(); ++iR) + { + ModuleBase::Vector3 R_vec; + hcontainer.loop_R(iR, R_vec.x, R_vec.y, R_vec.z); + int R_min = std::min({R_vec.x, R_vec.y, R_vec.z}); + int R_max = std::max({R_vec.x, R_vec.y, R_vec.z}); + int tmp_R_size = std::max(DeePKS_domain::mapping_R(R_min), DeePKS_domain::mapping_R(R_max)) + 1; + if (tmp_R_size > R_size) + { + R_size = tmp_R_size; + } + } + } + assert(R_size > 0); + return R_size; +} + +template int DeePKS_domain::get_R_size(const hamilt::HContainer& hcontainer); +template int DeePKS_domain::get_R_size>( + const hamilt::HContainer>& hcontainer); #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h index 2ed2a3d5ab..f54ae55e8e 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h @@ -32,14 +32,35 @@ void prepare_phialpha_r(const int nlocal, const int lmaxd, const int inlmax, const int nat, + const int R_size, const std::vector*> phialpha, const UnitCell& ucell, const LCAO_Orbitals& orb, const Parallel_Orbitals& pv, const Grid_Driver& GridD, - torch::Tensor& phialpha_r_out, - torch::Tensor& R_query); + torch::Tensor& phialpha_r_out); +void cal_vdr_precalc(const int nlocal, + const int lmaxd, + const int inlmax, + const int nat, + const int nks, + const int R_size, + const std::vector& inl2l, + const std::vector>& kvec_d, + const std::vector*> phialpha, + const std::vector gevdm, + const ModuleBase::IntArray* inl_index, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& vdr_precalc); + +int mapping_R(int R); + +template +int get_R_size(const hamilt::HContainer& hcontainer); } // namespace DeePKS_domain #endif #endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp index d76deee6d2..58b939e56f 100644 --- a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp @@ -29,7 +29,7 @@ Output_HContainer::Output_HContainer(hamilt::HContainer* hcontainer, } template -void Output_HContainer::write() +void Output_HContainer::write(bool write_empty) { int size_for_loop_R = this->_hcontainer->size_R_loop(); int rx, ry, rz; @@ -60,6 +60,11 @@ void Output_HContainer::write() { this->write_single_R(ix, iy, iz); } + else if (write_empty) + { + _ofs << ix << " " << iy << " " << iz << " 0" << std::endl; + } + } } } diff --git a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h index 63f58f1f0d..ea2226b313 100644 --- a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h +++ b/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h @@ -15,7 +15,7 @@ class Output_HContainer public: Output_HContainer(hamilt::HContainer* hcontainer, std::ostream& ofs, double sparse_threshold = -1, int precision = -1); // write the matrices of all R vectors to the output stream - void write(); + void write(bool write_empty = false); /** * write the matrix of a single R vector to the output stream From a11d44a7e2bfc68016ab2ab9b1a98053fb7c6c95 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Mon, 26 May 2025 20:36:47 +0800 Subject: [PATCH 3/9] Fix a merge bug. --- .../module_deepks/LCAO_deepks_interface.cpp | 262 ------------------ 1 file changed, 262 deletions(-) diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 54f85e11bc..45096e4b2d 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -536,268 +536,6 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } // end deepks_out_labels == 1 } // end bandgap label - if (PARAM.inp.deepks_bandgap == 2) - { - const int nocc = (PARAM.inp.nelec + 1) / 2; - const int range = PARAM.inp.deepks_band_range[1] - PARAM.inp.deepks_band_range[0]; - ModuleBase::matrix o_tot(nks, range); - for (int iks = 0; iks < nks; ++iks) - { - // record band gap for each k point (including spin) - for (int ib = 0; ib <= range; ++ib) - { - if (ib + PARAM.inp.deepks_band_range[0] < -1) - { - o_tot(iks, ib) = ekb(iks, nocc + ib + PARAM.inp.deepks_band_range[0]) - ekb(iks, nocc - 1); - } - if (ib + PARAM.inp.deepks_band_range[0] > -1) - { - o_tot(iks, ib - 1) = ekb(iks, nocc + ib + PARAM.inp.deepks_band_range[0]) - ekb(iks, nocc -1); - } - } - } - - const std::string file_otot - = PARAM.globalv.global_out_dir - + (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy"); - LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree - - if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2 - { - if (PARAM.inp.deepks_scf) - { - std::vector wg_hl_range(range); - std::vector> dm_bandgap_range(range); - - // Calculate O_delta - for (int ir = 0; ir <= range; ++ir) - { - if (ir + PARAM.inp.deepks_band_range[0] < -1) - { - wg_hl_range[ir].create(nks, PARAM.inp.nbands); - wg_hl_range[ir].zero_out(); - dm_bandgap_range[ir].resize(nks); - for (int iks = 0; iks < nks; ++iks) - { - wg_hl_range[ir](iks, nocc - 1) = -1.0; - wg_hl_range[ir](iks, nocc + ir + PARAM.inp.deepks_band_range[0]) = 1.0; - } - elecstate::cal_dm(ParaV, wg_hl_range[ir], psi, dm_bandgap_range[ir]); - } - if (ir + PARAM.inp.deepks_band_range[0] > -1) - { - wg_hl_range[ir - 1].create(nks, PARAM.inp.nbands); - wg_hl_range[ir - 1].zero_out(); - dm_bandgap_range[ir - 1].resize(nks); - for (int iks = 0; iks < nks; ++iks) - { - wg_hl_range[ir - 1](iks, nocc - 1) = -1.0; - wg_hl_range[ir - 1](iks, nocc + ir + PARAM.inp.deepks_band_range[0]) = 1.0; - } - elecstate::cal_dm(ParaV, wg_hl_range[ir - 1], psi, dm_bandgap_range[ir - 1]); - } - } - - ModuleBase::matrix o_delta(nks, range); - torch::Tensor orbital_precalc_range; - - for (int ir = 0; ir < range; ++ir) - { - torch::Tensor orbital_precalc_temp; - ModuleBase::matrix o_delta_temp(nks, 1); - DeePKS_domain::cal_orbital_precalc(dm_bandgap_range[ir], - lmaxd, - inlmax, - nat, - nks, - inl2l, - kvec_d, - phialpha, - gevdm, - inl_index, - ucell, - orb, - *ParaV, - GridD, - orbital_precalc_temp); - if (ir == 0) - { - orbital_precalc_range = orbital_precalc_temp; - } - else - { - orbital_precalc_range = torch::cat({orbital_precalc_range, orbital_precalc_temp}, 0); - } - - DeePKS_domain::cal_o_delta(dm_bandgap_range[ir], *h_delta, o_delta_temp, *ParaV, nks, nspin); - for (int iks = 0; iks < nks; ++iks) - { - o_delta(iks, ir) = o_delta_temp(iks, 0); - } - } - - // save obase and orbital_precalc - const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy"; - LCAO_deepks_io::save_tensor2npy(file_orbpre, orbital_precalc_range, rank); - - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree - } // end deepks_scf == 1 - else // deepks_scf == 0 - { - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base - } // end deepks_scf == 0 - } // end deepks_out_labels == 1 - } // end bandgap label - - if (PARAM.inp.deepks_bandgap == 3) - { - const int nocc = (PARAM.inp.nelec + 1) / 2; - ModuleBase::matrix o_tot(nks, 1); - for (int iks = 0; iks < nks; ++iks) - { - // record band gap for each k point (including spin) - o_tot(iks, 0) = ekb(iks, nocc + PARAM.inp.deepks_band_range[1]) - ekb(iks, nocc + PARAM.inp.deepks_band_range[0]); - } - - const std::string file_otot - = PARAM.globalv.global_out_dir - + (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy"); - LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree - - if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2 - { - if (PARAM.inp.deepks_scf) - { - ModuleBase::matrix wg_hl; - std::vector dm_bandgap; - - // Calculate O_delta - wg_hl.create(nks, PARAM.inp.nbands); - dm_bandgap.resize(nks); - wg_hl.zero_out(); - for (int iks = 0; iks < nks; ++iks) - { - wg_hl(iks, nocc + PARAM.inp.deepks_band_range[0]) = -1.0; - wg_hl(iks, nocc + PARAM.inp.deepks_band_range[1]) = 1.0; - } - elecstate::cal_dm(ParaV, wg_hl, psi, dm_bandgap); - - ModuleBase::matrix o_delta(nks, 1); - - // calculate and save orbital_precalc: [nks,NAt,NDscrpt] - torch::Tensor orbital_precalc; - DeePKS_domain::cal_orbital_precalc(dm_bandgap, - lmaxd, - inlmax, - nat, - nks, - inl2l, - kvec_d, - phialpha, - gevdm, - inl_index, - ucell, - orb, - *ParaV, - GridD, - orbital_precalc); - DeePKS_domain::cal_o_delta(dm_bandgap, *h_delta, o_delta, *ParaV, nks, nspin); - - // save obase and orbital_precalc - const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy"; - LCAO_deepks_io::save_tensor2npy(file_orbpre, orbital_precalc, rank); - - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree - } // end deepks_scf == 1 - else // deepks_scf == 0 - { - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base - } // end deepks_scf == 0 - } // end deepks_out_labels == 1 - } // end bandgap label - - if (PARAM.inp.deepks_bandgap == 4) - { - int natom_H = 0; - for(int it = 0; it < ucell.ntype; it++) - { - if(ucell.atoms[it].label == "H") - { - natom_H = ucell.atoms[it].na; - break; - } - } - const int nocc = (PARAM.inp.nelec - natom_H) / 2; - ModuleBase::matrix o_tot(nks, 1); - for (int iks = 0; iks < nks; ++iks) - { - // record band gap for each k point (including spin) - o_tot(iks, 0) = ekb(iks, nocc) - ekb(iks, nocc - 1); - } - - const std::string file_otot - = PARAM.globalv.global_out_dir - + (PARAM.inp.deepks_out_labels == 1 ? "deepks_otot.npy" : "deepks_orbital.npy"); - LCAO_deepks_io::save_matrix2npy(file_otot, o_tot, rank); // Unit: Hartree - - if (PARAM.inp.deepks_out_labels == 1) // don't need these when deepks_out_labels == 2 - { - if (PARAM.inp.deepks_scf) - { - ModuleBase::matrix wg_hl; - std::vector dm_bandgap; - - // Calculate O_delta - wg_hl.create(nks, PARAM.inp.nbands); - dm_bandgap.resize(nks); - wg_hl.zero_out(); - for (int iks = 0; iks < nks; ++iks) - { - wg_hl(iks, nocc - 1) = -1.0; - wg_hl(iks, nocc) = 1.0; - } - elecstate::cal_dm(ParaV, wg_hl, psi, dm_bandgap); - - ModuleBase::matrix o_delta(nks, 1); - - // calculate and save orbital_precalc: [nks,NAt,NDscrpt] - torch::Tensor orbital_precalc; - DeePKS_domain::cal_orbital_precalc(dm_bandgap, - lmaxd, - inlmax, - nat, - nks, - inl2l, - kvec_d, - phialpha, - gevdm, - inl_index, - ucell, - orb, - *ParaV, - GridD, - orbital_precalc); - DeePKS_domain::cal_o_delta(dm_bandgap, *h_delta, o_delta, *ParaV, nks, nspin); - - // save obase and orbital_precalc - const std::string file_orbpre = PARAM.globalv.global_out_dir + "deepks_orbpre.npy"; - LCAO_deepks_io::save_tensor2npy(file_orbpre, orbital_precalc, rank); - - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot - o_delta, rank); // Unit: Hartree - } // end deepks_scf == 1 - else // deepks_scf == 0 - { - const std::string file_obase = PARAM.globalv.global_out_dir + "deepks_obase.npy"; - LCAO_deepks_io::save_matrix2npy(file_obase, o_tot, rank); // no scf, o_tot=o_base - } // end deepks_scf == 0 - } // end deepks_out_labels == 1 - } // end bandgap label - // H(R) matrix part, for HR, base will not be calculated since they are HContainer objects if (PARAM.inp.deepks_v_delta < 0) { From bb76e8c071c73b319c8c7dfe18d5c5b6c43c5020 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Thu, 29 May 2025 15:23:45 +0800 Subject: [PATCH 4/9] Add DeePKS V_delta_R support in doc&value_check. --- docs/advanced/input_files/input-main.md | 7 +++++-- source/module_io/read_input_item_deepks.cpp | 10 ++++++++-- 2 files changed, 13 insertions(+), 4 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index d91640bdb4..bf739129ef 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -2167,8 +2167,11 @@ Warning: this function is not robust enough for the current version. Please try - **Type**: int - **Availability**: numerical atomic orbital basis -- **Description**: Include V_delta label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0, ABACUS will output h_base.npy, v_delta.npy and h_tot.npy(h_tot=h_base+v_delta). - Meanwhile, when `deepks_v_delta` equals 1, ABACUS will also output v_delta_precalc.npy, which is used to calculate V_delta during DeePKS training. However, when the number of atoms grows, the size of v_delta_precalc.npy will be very large. In this case, it's recommended to set `deepks_v_delta` as 2, and ABACUS will output phialpha.npy and grad_evdm.npy but not v_delta_precalc.npy. These two files are small and can be used to calculate v_delta_precalc in the procedure of training DeePKS. +- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0 (k space), ABACUS will output `deepks_hbase.npy`, `deepks_vdelta.npy` and `deepks_htot.npy`(htot=hbase+vdelta). When `deepks_out_labels` is true and `deepks_v_delta` < 0 (real space), ABACUS will output `deepks_hrtot.csr`, `deepks_hrdelta.csr`. Some more files output for different settings. + - `deepks_v_delta` = 1: `deepks_vdpre.npy`, which is used to calculate V_delta during DeePKS training. + - `deepks_v_delta` = 2: `deepks_phialpha.npy` and `deepks_gevdm.npy`, which can be used to calculate `deepks_vdpre.npy`. A recommanded method for memory saving. + - `deepks_v_delta` = -1: `deepks_vdrpre.npy`, which is used to calculate V_delta_R during DeePKS training. + - `deepks_v_delta` = -2: `deepks_phialpha_r.npy` and `deepks_gevdm.npy`, which can be used to calculate `deepks_vdrpre.npy`. A recommanded method for memory saving. - **Default**: 0 ### deepks_out_unittest diff --git a/source/module_io/read_input_item_deepks.cpp b/source/module_io/read_input_item_deepks.cpp index 3552b7bed7..a39ecf8e37 100644 --- a/source/module_io/read_input_item_deepks.cpp +++ b/source/module_io/read_input_item_deepks.cpp @@ -85,9 +85,15 @@ void ReadInput::item_deepks() } { Input_Item item("deepks_v_delta"); - item.annotation = ">0 for v_delta label. when output, 1 for v_delta_precalc, 2 for phialpha and grad_evdm ( " - "can save memory )"; + item.annotation = "!=0 for v_delta/v_delta_R label. when output, 1 for vdpre, 2 for phialpha and grad_evdm (can save memory )" + " -1 for vdrpre, -2 for phialpha_r and gevdm (can save memory)"; read_sync_int(input.deepks_v_delta); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.deepks_v_delta < -2 || para.input.deepks_v_delta > 2) + { + ModuleBase::WARNING_QUIT("ReadInput", "deepks_v_delta must be integer in [-2, 2]"); + } + }; this->add_item(item); } { From a5e8214a5b87ce88e5d867a498b78261777fb583 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Thu, 29 May 2025 16:34:56 +0800 Subject: [PATCH 5/9] Add integrate test for deepks_v_delta<0. --- docs/advanced/input_files/input-main.md | 2 +- .../module_deepks/LCAO_deepks_interface.cpp | 2 +- source/module_io/read_input_item_deepks.cpp | 6 ++++ .../103_NO_GO_deepks_vdelta_r_1/INPUT | 32 +++++++++++++++++++ .../09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT | 4 +++ .../103_NO_GO_deepks_vdelta_r_1/README | 1 + .../103_NO_GO_deepks_vdelta_r_1/STRU | 31 ++++++++++++++++++ .../deepks_hrdelta.csr.ref | 6 ++++ .../deepks_hrtot.csr.ref | 6 ++++ .../103_NO_GO_deepks_vdelta_r_1/result.ref | 10 ++++++ .../103_NO_GO_deepks_vdelta_r_2/INPUT | 32 +++++++++++++++++++ .../09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT | 4 +++ .../103_NO_GO_deepks_vdelta_r_2/README | 1 + .../103_NO_GO_deepks_vdelta_r_2/STRU | 31 ++++++++++++++++++ .../deepks_hrdelta.csr.ref | 6 ++++ .../deepks_hrtot.csr.ref | 6 ++++ .../103_NO_GO_deepks_vdelta_r_2/result.ref | 11 +++++++ .../103_NO_KP_deepks_vdelta_r_1/INPUT | 32 +++++++++++++++++++ .../09_DeePKS/103_NO_KP_deepks_vdelta_r_1/KPT | 4 +++ .../103_NO_KP_deepks_vdelta_r_1/README | 1 + .../103_NO_KP_deepks_vdelta_r_1/STRU | 31 ++++++++++++++++++ .../deepks_hrdelta.csr.ref | 6 ++++ .../deepks_hrtot.csr.ref | 6 ++++ .../103_NO_KP_deepks_vdelta_r_1/result.ref | 10 ++++++ .../103_NO_KP_deepks_vdelta_r_2/INPUT | 32 +++++++++++++++++++ .../09_DeePKS/103_NO_KP_deepks_vdelta_r_2/KPT | 4 +++ .../103_NO_KP_deepks_vdelta_r_2/README | 1 + .../103_NO_KP_deepks_vdelta_r_2/STRU | 31 ++++++++++++++++++ .../deepks_hrdelta.csr.ref | 6 ++++ .../deepks_hrtot.csr.ref | 6 ++++ .../103_NO_KP_deepks_vdelta_r_2/result.ref | 11 +++++++ tests/09_DeePKS/CASES_CPU.txt | 4 +++ .../tools/catch_deepks_properties.sh | 29 +++++++++++++++-- 33 files changed, 400 insertions(+), 5 deletions(-) create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/INPUT create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/README create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/STRU create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/result.ref create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/INPUT create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/README create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/STRU create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref create mode 100644 tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/result.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/INPUT create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/KPT create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/README create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/STRU create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/result.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/INPUT create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/KPT create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/README create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/STRU create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref create mode 100644 tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/result.ref diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index bf739129ef..a1ef701286 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -2060,7 +2060,7 @@ Warning: this function is not robust enough for the current version. Please try - **Description**: Print labels and descriptors for DeePKS in OUT.${suffix}. The names of these files start with "deepks". - 0 : No output. - 1 : Output intermediate files needed during DeePKS training. - - 2 : Output target labels for label preperation. The label files are named as `deepks_.npy`, where the units and formats are the same as label files `.npy` required for training, except that the first dimension (`nframes`) is excluded. System structrue files are also given in `deepks_atom.npy` and `deepks_box.npy` in the unit of *Bohr*, which means `lattice_constant` should be set to 1 when training. + - 2 : Output target labels for label preperation. The label files are named as `deepks_.npy` or `deepks_.csr`, where the units and formats are the same as label files `.npy` or `.csr` required for training, except that the first dimension (`nframes`) is excluded. System structrue files are also given in `deepks_atom.npy` and `deepks_box.npy` in the unit of *Bohr*, which means `lattice_constant` should be set to 1 when training. - **Note**: When `deepks_out_labels` equals **1**, the path of a numerical descriptor (an `orb` file) is needed to be specified under the `NUMERICAL_DESCRIPTOR` tag in the `STRU` file. For example: ```text diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 6ad8b95681..ba592c4a20 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -359,7 +359,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, // set the output const double sparse_threshold = 1e-10; const int precision = 8; - const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "hamiltonian_r.csr"); + const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr"); hamilt::HContainer* hR_tot = (p_ham->getHR()); if (rank == 0) diff --git a/source/module_io/read_input_item_deepks.cpp b/source/module_io/read_input_item_deepks.cpp index a39ecf8e37..c6ff334ab6 100644 --- a/source/module_io/read_input_item_deepks.cpp +++ b/source/module_io/read_input_item_deepks.cpp @@ -48,6 +48,12 @@ void ReadInput::item_deepks() Input_Item item("deepks_bandgap"); item.annotation = ">0 for bandgap label"; read_sync_int(input.deepks_bandgap); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.deepks_bandgap < 0 || para.input.deepks_bandgap > 3) + { + ModuleBase::WARNING_QUIT("ReadInput", "deepks_bandgap must be integer in [0, 3]"); + } + }; this->add_item(item); } { diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/INPUT new file mode 100644 index 0000000000..ca4032ee9d --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.8 + +#Parameters (6.File) +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/README b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/README new file mode 100644 index 0000000000..2e0f27ba4a --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/README @@ -0,0 +1 @@ +test hamiltonian label (deepks_v_delta = -1) output for deepks_out_labels = 1, for gamma_only H2O molecule \ No newline at end of file diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/STRU b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/STRU new file mode 100644 index 0000000000..de2439d324 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE2PZ-1.0.upf +O 15.9994 O_ONCV_PBE2PZ-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +../Model_ProjOrb/2au_20Ry_jle.orb + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +15 0 0 +0 15 0 +0 0 15 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1 +-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1 +O +0 +1 +-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref new file mode 100644 index 0000000000..82fa87c452 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H_delta(R): 23 +Matrix number of H_delta(R): 1 +0 0 0 144 + -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref new file mode 100644 index 0000000000..48eaf60c3a --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H(R): 23 +Matrix number of H(R): 1 +0 0 0 144 + -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/result.ref new file mode 100644 index 0000000000..52bf57f2b9 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/result.ref @@ -0,0 +1,10 @@ +etotref -466.043171161868 +etotperatomref -155.3477237206 +deepks_desc 2.319019 +deepks_dm_eig 10.787022245391764 +deepks_e_label 17.12676450564565 +deepks_edelta 0.09815855485768665 +deepks_hr_label_pass 0 +deepks_vdelta_r_pass 0 +deepks_vdrp 176.1482475142101 +totaltimeref 2.69 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/INPUT new file mode 100644 index 0000000000..be2febd2d5 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.8 + +#Parameters (6.File) +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/README b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/README new file mode 100644 index 0000000000..a2ef65dcc9 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/README @@ -0,0 +1 @@ +test hamiltonian label (deepks_v_delta = -2) output for deepks_out_labels = 1, for gamma_only H2O molecule \ No newline at end of file diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/STRU b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/STRU new file mode 100644 index 0000000000..de2439d324 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE2PZ-1.0.upf +O 15.9994 O_ONCV_PBE2PZ-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +../Model_ProjOrb/2au_20Ry_jle.orb + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +15 0 0 +0 15 0 +0 0 15 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1 +-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1 +O +0 +1 +-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref new file mode 100644 index 0000000000..82fa87c452 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H_delta(R): 23 +Matrix number of H_delta(R): 1 +0 0 0 144 + -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref new file mode 100644 index 0000000000..48eaf60c3a --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H(R): 23 +Matrix number of H(R): 1 +0 0 0 144 + -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/result.ref new file mode 100644 index 0000000000..3de8b5a4c8 --- /dev/null +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/result.ref @@ -0,0 +1,11 @@ +etotref -466.0431711618678 +etotperatomref -155.3477237206 +deepks_desc 2.319019 +deepks_dm_eig 10.787022245391771 +deepks_e_label 17.126764505645642 +deepks_edelta 0.09815855485768665 +deepks_hr_label_pass 0 +deepks_vdelta_r_pass 0 +deepks_phialpha_r 73.40481582340394 +deepks_gevdm 54.0 +totaltimeref 1.81 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/INPUT new file mode 100644 index 0000000000..ca4032ee9d --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.8 + +#Parameters (6.File) +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/KPT b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/KPT new file mode 100644 index 0000000000..f227532d18 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0.5 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/README b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/README new file mode 100644 index 0000000000..7815c8ced9 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/README @@ -0,0 +1 @@ +test hamiltonian label (deepks_v_delta = -1) output for deepks_out_labels = 1, for multi-k H2O molecule \ No newline at end of file diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/STRU b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/STRU new file mode 100644 index 0000000000..de2439d324 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE2PZ-1.0.upf +O 15.9994 O_ONCV_PBE2PZ-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +../Model_ProjOrb/2au_20Ry_jle.orb + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +15 0 0 +0 15 0 +0 0 15 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1 +-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1 +O +0 +1 +-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref new file mode 100644 index 0000000000..82fa87c452 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H_delta(R): 23 +Matrix number of H_delta(R): 1 +0 0 0 144 + -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref new file mode 100644 index 0000000000..48eaf60c3a --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H(R): 23 +Matrix number of H(R): 1 +0 0 0 144 + -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/result.ref new file mode 100644 index 0000000000..8cf8bb775d --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/result.ref @@ -0,0 +1,10 @@ +etotref -466.0431711618676 +etotperatomref -155.3477237206 +deepks_desc 2.319019 +deepks_dm_eig 10.787022245391773 +deepks_e_label 17.126764505645635 +deepks_edelta 0.09815855485768665 +deepks_hr_label_pass 0 +deepks_vdelta_r_pass 0 +deepks_vdrp 176.14824751421054 +totaltimeref 3.58 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/INPUT new file mode 100644 index 0000000000..be2febd2d5 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.8 + +#Parameters (6.File) +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/KPT b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/KPT new file mode 100644 index 0000000000..f227532d18 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0.5 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/README b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/README new file mode 100644 index 0000000000..0145f066e4 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/README @@ -0,0 +1 @@ +test hamiltonian label (deepks_v_delta = -2) output for deepks_out_labels = 1, for multi-k H2O molecule \ No newline at end of file diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/STRU b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/STRU new file mode 100644 index 0000000000..de2439d324 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE2PZ-1.0.upf +O 15.9994 O_ONCV_PBE2PZ-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +../Model_ProjOrb/2au_20Ry_jle.orb + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +15 0 0 +0 15 0 +0 0 15 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1 +-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1 +O +0 +1 +-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref new file mode 100644 index 0000000000..82fa87c452 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H_delta(R): 23 +Matrix number of H_delta(R): 1 +0 0 0 144 + -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref new file mode 100644 index 0000000000..48eaf60c3a --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -0,0 +1,6 @@ +Matrix Dimension of H(R): 23 +Matrix number of H(R): 1 +0 0 0 144 + -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 + 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/result.ref new file mode 100644 index 0000000000..3fce0adcd5 --- /dev/null +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/result.ref @@ -0,0 +1,11 @@ +etotref -466.043171161868 +etotperatomref -155.3477237206 +deepks_desc 2.319019 +deepks_dm_eig 10.787022245391766 +deepks_e_label 17.12676450564565 +deepks_edelta 0.09815855485768665 +deepks_hr_label_pass 0 +deepks_vdelta_r_pass 0 +deepks_phialpha_r 73.40481582340394 +deepks_gevdm 54.0 +totaltimeref 1.81 diff --git a/tests/09_DeePKS/CASES_CPU.txt b/tests/09_DeePKS/CASES_CPU.txt index 153f74fe2b..a1704fcab1 100644 --- a/tests/09_DeePKS/CASES_CPU.txt +++ b/tests/09_DeePKS/CASES_CPU.txt @@ -21,5 +21,9 @@ 103_NO_KP_deepks_vdelta_1 103_NO_GO_deepks_vdelta_2 103_NO_KP_deepks_vdelta_2 +103_NO_GO_deepks_vdelta_r_1 +103_NO_KP_deepks_vdelta_r_1 +103_NO_GO_deepks_vdelta_r_2 +103_NO_KP_deepks_vdelta_r_2 104_NO_GO_deepks_out_2 104_NO_KP_deepks_out_2 \ No newline at end of file diff --git a/tests/integrate/tools/catch_deepks_properties.sh b/tests/integrate/tools/catch_deepks_properties.sh index 2d5f398580..f420ad19ff 100644 --- a/tests/integrate/tools/catch_deepks_properties.sh +++ b/tests/integrate/tools/catch_deepks_properties.sh @@ -1,4 +1,6 @@ #!/bin/bash +COMPARE_SCRIPT="../../integrate/tools/CompareFile.py" + sum_file(){ line=`grep -vc '^$' $1` inc=1 @@ -82,24 +84,45 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 1 ]; then echo "deepks_oprec $deepks_oprec" >> $1 fi # For deepks_v_delta > 0 - if ! test -z "$deepks_v_delta" && [ $deepks_v_delta > 0 ]; then + if ! test -z "$deepks_v_delta" && [ $deepks_v_delta -gt 0 ]; then deepks_h_label=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_htot.npy` echo "deepks_h_label $deepks_h_label" >>$1 deepks_vdelta=`python3 ../tools/get_sum_delta.py OUT.autotest/deepks_htot.npy OUT.autotest/deepks_hbase.npy` echo "deepks_vdelta $deepks_vdelta" >>$1 # For deepks_v_delta = 1 - if [ $deepks_v_delta == 1 ]; then + if [ $deepks_v_delta -eq 1 ]; then deepks_vdp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdpre.npy ` echo "deepks_vdp $deepks_vdp" >> $1 fi # For deepks_v_delta = 2 - if [ $deepks_v_delta == 2 ]; then + if [ $deepks_v_delta -eq 2 ]; then deepks_phialpha=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha.npy ` echo "deepks_phialpha $deepks_phialpha" >> $1 deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy ` echo "deepks_gevdm $deepks_gevdm" >> $1 fi fi + # For deepks_v_delta < 0 + if ! test -z "$deepks_v_delta" && [ $deepks_v_delta -lt 0 ]; then + hrtotref=OUT.autotest/deepks_hrtot.csr.ref + hrtotcal=OUT.autotest/deepks_hrtot.csr + python3 $COMPARE_SCRIPT "deepks_hrtot.csr.ref" "OUT.autotest/deepks_hrtot.csr" 8 + echo "deepks_hr_label_pass $?" >>$1 + python3 $COMPARE_SCRIPT "deepks_hrdelta.csr.ref" "OUT.autotest/deepks_hrdelta.csr" 8 + echo "deepks_vdelta_r_pass $?" >>$1 + # For deepks_v_delta = -1 + if [ $deepks_v_delta -eq -1 ]; then + deepks_vdrp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdrpre.npy ` + echo "deepks_vdrp $deepks_vdrp" >> $1 + fi + # For deepks_v_delta = -2 + if [ $deepks_v_delta -eq -2 ]; then + deepks_phialpha_r=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha_r.npy ` + echo "deepks_phialpha_r $deepks_phialpha_r" >> $1 + deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy ` + echo "deepks_gevdm $deepks_gevdm" >> $1 + fi + fi else echo "Warning: deepks_out_labels = 1 requires deepks_scf = 1" exit 1 From 859c5e4ab3da3ffaa714c289ec62c4b820811d13 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Thu, 29 May 2025 16:37:27 +0800 Subject: [PATCH 6/9] Remove redundant code. --- tests/integrate/tools/catch_deepks_properties.sh | 2 -- 1 file changed, 2 deletions(-) diff --git a/tests/integrate/tools/catch_deepks_properties.sh b/tests/integrate/tools/catch_deepks_properties.sh index f420ad19ff..d79d1d683d 100644 --- a/tests/integrate/tools/catch_deepks_properties.sh +++ b/tests/integrate/tools/catch_deepks_properties.sh @@ -104,8 +104,6 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 1 ]; then fi # For deepks_v_delta < 0 if ! test -z "$deepks_v_delta" && [ $deepks_v_delta -lt 0 ]; then - hrtotref=OUT.autotest/deepks_hrtot.csr.ref - hrtotcal=OUT.autotest/deepks_hrtot.csr python3 $COMPARE_SCRIPT "deepks_hrtot.csr.ref" "OUT.autotest/deepks_hrtot.csr" 8 echo "deepks_hr_label_pass $?" >>$1 python3 $COMPARE_SCRIPT "deepks_hrdelta.csr.ref" "OUT.autotest/deepks_hrdelta.csr" 8 From 6652b77bce01b02877cb085d69d549f527160edb Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Thu, 29 May 2025 16:43:32 +0800 Subject: [PATCH 7/9] Fix the bug that DeePKS integrate test output 0/1 file. --- tests/integrate/tools/catch_deepks_properties.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/integrate/tools/catch_deepks_properties.sh b/tests/integrate/tools/catch_deepks_properties.sh index d79d1d683d..1903f01c84 100644 --- a/tests/integrate/tools/catch_deepks_properties.sh +++ b/tests/integrate/tools/catch_deepks_properties.sh @@ -91,14 +91,14 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 1 ]; then echo "deepks_vdelta $deepks_vdelta" >>$1 # For deepks_v_delta = 1 if [ $deepks_v_delta -eq 1 ]; then - deepks_vdp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdpre.npy ` + deepks_vdp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdpre.npy` echo "deepks_vdp $deepks_vdp" >> $1 fi # For deepks_v_delta = 2 if [ $deepks_v_delta -eq 2 ]; then - deepks_phialpha=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha.npy ` + deepks_phialpha=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha.npy` echo "deepks_phialpha $deepks_phialpha" >> $1 - deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy ` + deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy` echo "deepks_gevdm $deepks_gevdm" >> $1 fi fi @@ -110,14 +110,14 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 1 ]; then echo "deepks_vdelta_r_pass $?" >>$1 # For deepks_v_delta = -1 if [ $deepks_v_delta -eq -1 ]; then - deepks_vdrp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdrpre.npy ` + deepks_vdrp=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_vdrpre.npy` echo "deepks_vdrp $deepks_vdrp" >> $1 fi # For deepks_v_delta = -2 if [ $deepks_v_delta -eq -2 ]; then - deepks_phialpha_r=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha_r.npy ` + deepks_phialpha_r=`python3 ../tools/get_sum_abs.py OUT.autotest/deepks_phialpha_r.npy` echo "deepks_phialpha_r $deepks_phialpha_r" >> $1 - deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy ` + deepks_gevdm=`python3 ../tools/get_sum_numpy.py OUT.autotest/deepks_gevdm.npy` echo "deepks_gevdm $deepks_gevdm" >> $1 fi fi From ed63b3510952263139cdf5561395773fd318c2b3 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Fri, 20 Jun 2025 17:09:32 +0800 Subject: [PATCH 8/9] Add UT for DeePKS H(R). --- .../module_deepks/test/LCAO_deepks_test.cpp | 30 ++ .../module_deepks/test/LCAO_deepks_test.h | 2 + .../module_deepks/test/main_deepks.cpp | 1 + .../100_NO_GO_deepks_UT/vdrpre_ref.dat | 320 ++++++++++++++++++ .../100_NO_KP_deepks_UT/vdrpre_ref.dat | 108 ++++++ 5 files changed, 461 insertions(+) create mode 100644 tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat create mode 100644 tests/09_DeePKS/100_NO_KP_deepks_UT/vdrpre_ref.dat diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp index 70ad67ee6f..ea7fe86081 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -293,6 +293,36 @@ void test_deepks::check_vdpre() this->compare_with_ref("v_delta_precalc.dat", "vdpre_ref.dat"); } +template +void test_deepks::check_vdrpre() +{ + std::vector gevdm; + torch::Tensor vdrpre; + DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl2l, this->ld.pdm, gevdm); + // normally use hR to get R_size, here use phialpha[0] only for test case + int R_size = DeePKS_domain::get_R_size(*(this->ld.phialpha[0])); + DeePKS_domain::cal_vdr_precalc(PARAM.sys.nlocal, + this->ld.lmaxd, + this->ld.inlmax, + ucell.nat, + kv.nkstot, + R_size, + this->ld.inl2l, + kv.kvec_d, + this->ld.phialpha, + gevdm, + this->ld.inl_index, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + vdrpre); + // vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0) + torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 1, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1); + DeePKS_domain::check_tensor(vdrpre_sliced, "vdr_precalc.dat", 0); // 0 for rank + this->compare_with_ref("vdr_precalc.dat", "vdrpre_ref.dat"); +} + template void test_deepks::check_edelta(std::vector& descriptor) { diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 27f98785a0..03c9c8d015 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -99,6 +99,8 @@ class test_deepks void check_vdpre(); + void check_vdrpre(); + void check_edelta(std::vector& descriptor); // calculate V_delta diff --git a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp index ebb22c5c9e..a80e07db69 100644 --- a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp @@ -75,6 +75,7 @@ void run_tests(test_deepks& test) test.check_orbpre(); test.check_vdpre(); + test.check_vdrpre(); test.check_edelta(descriptor); test.check_e_deltabands(); diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat new file mode 100644 index 0000000000..974bec83c4 --- /dev/null +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat @@ -0,0 +1,320 @@ +0.5369422513 0.361355308 0.08806486249 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0.0001085254047 7.176902103e-05 5.852636604e-05 5.506831979e-05 4.747128362e-05 0.08203099855 8.306610194e-08 0.1359609918 0.009081386798 5.657391906e-09 0.01196712578 5.443671855e-05 2.267692166e-12 6.454709571e-05 4.074384328e-08 2.322477595e-15 4.516263572e-08 1.806939314e-09 9.637884248e-05 0.0001200645114 3.505088244e-13 0.0001259530711 0.0003880768169 2.442170179e-14 0.0001806923474 0.0003300259584 4.99498452e-09 5.220474437e-13 0.0003140465704 2.043748954e-14 6.916995033e-05 0.0001161425193 3.068538768e-15 6.841874488e-06 0.0001365406311 3.090610852e-13 1.118320353e-06 0.0001219538312 2.402303536e-14 6.135362753e-06 0.0001061573737 1.022791965e-14 9.682037194e-06 9.16160885e-05 3.68494155e-19 0.008475895408 0.1732522102 1.124213962e-07 0.02297182624 3.162356928e-20 0.0009869192534 0.006480627332 3.316210437e-10 0.000596346401 -7.543441011e-22 6.030566529e-06 7.772448169e-05 1.30481064e-11 1.025243196e-05 -1.238784211e-24 6.172455307e-07 3.424236285e-06 8.919401295e-14 8.102047562e-08 -4.395296128e-21 1.7510264e-07 5.995061664e-14 0.0002921369044 3.675876272e-05 2.26305628e-21 1.275281687e-06 4.63766704e-13 0.0003051743252 0.0002630933887 2.015335135e-21 3.588497215e-06 5.404957302e-12 0.0003430215163 6.96043537e-05 2.416580836e-21 2.144710129e-06 2.269021791e-12 0.0002012220718 3.895281572e-05 -2.236334575e-21 3.844113255e-09 1.769841843e-15 0.0001178597097 2.092539475e-05 6.439958555e-22 6.145570316e-08 3.010474493e-14 2.166322872e-05 9.000390998e-05 6.105276282e-22 1.298476432e-12 5.281220211e-07 2.249656267e-13 0.0001117973318 2.014791259e-21 1.467994913e-07 7.105028029e-14 4.480358687e-05 5.317998557e-05 -9.635311147e-22 6.039698986e-08 2.877678924e-14 3.246588878e-06 8.011602699e-05 +0.4945189387 0.307421443 0.1319654046 0.03941143222 0.01673841645 0.005001509027 0.002982067969 0.0008721944031 0.0006739086684 0.0001662005827 0.000162668234 2.726728507e-05 3.849627959e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 From 3ebc74ee8cae8baa45d14d9063fba4d16388c40a Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Fri, 20 Jun 2025 17:14:33 +0800 Subject: [PATCH 9/9] clang-format change. --- .../module_deepks/LCAO_deepks_interface.cpp | 60 ++++++++-------- .../module_deepks/LCAO_deepks_interface.h | 2 +- .../module_deepks/deepks_check.cpp | 27 ++++--- .../module_deepks/test/LCAO_deepks_test.cpp | 71 +++++++++---------- .../module_deepks/test/LCAO_deepks_test.h | 4 +- 5 files changed, 86 insertions(+), 78 deletions(-) diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index 0076b8c250..28f3fb14df 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -2,12 +2,12 @@ #include "LCAO_deepks_interface.h" #include "LCAO_deepks_io.h" // mohan add 2024-07-22 -#include "source_base/global_variable.h" -#include "source_base/tool_title.h" #include "module_elecstate/cal_dm.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/module_hcontainer/output_hcontainer.h" #include "module_parameter/parameter.h" +#include "source_base/global_variable.h" +#include "source_base/tool_title.h" template LCAO_Deepks_Interface::LCAO_Deepks_Interface(std::shared_ptr> ld_in) : ld(ld_in) @@ -359,7 +359,9 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, // set the output const double sparse_threshold = 1e-10; const int precision = 8; - const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr"); + const std::string file_hrtot + = PARAM.globalv.global_out_dir + + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr"); hamilt::HContainer* hR_tot = (p_ham->getHR()); if (rank == 0) @@ -394,21 +396,21 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, int R_size = DeePKS_domain::get_R_size(*h_deltaR); torch::Tensor vdr_precalc; DeePKS_domain::cal_vdr_precalc(nlocal, - lmaxd, - inlmax, - nat, - nks, - R_size, - inl2l, - kvec_d, - phialpha, - gevdm, - inl_index, - ucell, - orb, - *ParaV, - GridD, - vdr_precalc); + lmaxd, + inlmax, + nat, + nks, + R_size, + inl2l, + kvec_d, + phialpha, + gevdm, + inl_index, + ucell, + orb, + *ParaV, + GridD, + vdr_precalc); const std::string file_vdrpre = PARAM.globalv.global_out_dir + "deepks_vdrpre.npy"; LCAO_deepks_io::save_tensor2npy(file_vdrpre, vdr_precalc, rank); @@ -418,16 +420,16 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, int R_size = DeePKS_domain::get_R_size(*h_deltaR); torch::Tensor phialpha_r_out; DeePKS_domain::prepare_phialpha_r(nlocal, - lmaxd, - inlmax, - nat, - R_size, - phialpha, - ucell, - orb, - *ParaV, - GridD, - phialpha_r_out); + lmaxd, + inlmax, + nat, + R_size, + phialpha, + ucell, + orb, + *ParaV, + GridD, + phialpha_r_out); const std::string file_phialpha_r = PARAM.globalv.global_out_dir + "deepks_phialpha_r.npy"; LCAO_deepks_io::save_tensor2npy(file_phialpha_r, phialpha_r_out, rank); @@ -571,7 +573,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, << " = " << std::setprecision(8) << e_delta_band * ModuleBase::Ry_to_eV << " eV" << std::endl; ofs_running << " E_delta_NN = " << std::setprecision(8) << E_delta << " Ry" << " = " << std::setprecision(8) << E_delta * ModuleBase::Ry_to_eV << " eV" << std::endl; - ofs_running << " -----------------------------------------------" << std::endl; + ofs_running << " -----------------------------------------------" << std::endl; } if (PARAM.inp.deepks_out_unittest) { diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h index dc90c47764..e0de9451a1 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h @@ -3,9 +3,9 @@ #ifdef __MLALGO #include "LCAO_deepks.h" +#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_check.cpp b/source/module_hamilt_lcao/module_deepks/deepks_check.cpp index f8dc5c4269..e3c8515e0b 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_check.cpp +++ b/source/module_hamilt_lcao/module_deepks/deepks_check.cpp @@ -9,7 +9,8 @@ void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string& { return; } - using T_tensor = typename std::conditional>::value, c10::complex, T>::type; + using T_tensor = + typename std::conditional>::value, c10::complex, T>::type; std::ofstream ofs(filename.c_str()); ofs << std::setprecision(10); @@ -21,15 +22,18 @@ void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string& // stride for each dimension std::vector strides(ndim, 1); - for (int i = ndim - 2; i >= 0; --i) { + for (int i = ndim - 2; i >= 0; --i) + { strides[i] = strides[i + 1] * sizes[i + 1]; } - for (int64_t idx = 0; idx < numel; ++idx) { + for (int64_t idx = 0; idx < numel; ++idx) + { // index to multi-dimensional indices std::vector indices(ndim); int64_t tmp = idx; - for (int d = 0; d < ndim; ++d) { + for (int d = 0; d < ndim; ++d) + { indices[d] = tmp / strides[d]; tmp = tmp % strides[d]; } @@ -39,9 +43,12 @@ void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string& ofs << *tmp_ptr; // print space or newline - if ( ( (idx+1) % sizes[ndim-1] ) == 0 ) { + if (((idx + 1) % sizes[ndim - 1]) == 0) + { ofs << std::endl; - } else { + } + else + { ofs << " "; } } @@ -49,7 +56,11 @@ void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string& ofs.close(); } -template void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string& filename, const int rank); -template void DeePKS_domain::check_tensor>(const torch::Tensor& tensor, const std::string& filename, const int rank); +template void DeePKS_domain::check_tensor(const torch::Tensor& tensor, + const std::string& filename, + const int rank); +template void DeePKS_domain::check_tensor>(const torch::Tensor& tensor, + const std::string& filename, + const int rank); #endif diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp index ea7fe86081..62198a484b 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -250,20 +250,20 @@ void test_deepks::check_orbpre() torch::Tensor orbpre; DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl2l, this->ld.pdm, gevdm); DeePKS_domain::cal_orbital_precalc(dm, - this->ld.lmaxd, - this->ld.inlmax, - ucell.nat, - kv.nkstot, - this->ld.inl2l, - kv.kvec_d, - this->ld.phialpha, - gevdm, - this->ld.inl_index, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - orbpre); + this->ld.lmaxd, + this->ld.inlmax, + ucell.nat, + kv.nkstot, + this->ld.inl2l, + kv.kvec_d, + this->ld.phialpha, + gevdm, + this->ld.inl_index, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + orbpre); DeePKS_domain::check_tensor(orbpre, "orbital_precalc.dat", 0); // 0 for rank this->compare_with_ref("orbital_precalc.dat", "orbpre_ref.dat"); } @@ -300,23 +300,23 @@ void test_deepks::check_vdrpre() torch::Tensor vdrpre; DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl2l, this->ld.pdm, gevdm); // normally use hR to get R_size, here use phialpha[0] only for test case - int R_size = DeePKS_domain::get_R_size(*(this->ld.phialpha[0])); + int R_size = DeePKS_domain::get_R_size(*(this->ld.phialpha[0])); DeePKS_domain::cal_vdr_precalc(PARAM.sys.nlocal, - this->ld.lmaxd, - this->ld.inlmax, - ucell.nat, - kv.nkstot, - R_size, - this->ld.inl2l, - kv.kvec_d, - this->ld.phialpha, - gevdm, - this->ld.inl_index, - ucell, - ORB, - ParaO, - Test_Deepks::GridD, - vdrpre); + this->ld.lmaxd, + this->ld.inlmax, + ucell.nat, + kv.nkstot, + R_size, + this->ld.inl2l, + kv.kvec_d, + this->ld.phialpha, + gevdm, + this->ld.inl_index, + ucell, + ORB, + ParaO, + Test_Deepks::GridD, + vdrpre); // vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0) torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 1, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1); DeePKS_domain::check_tensor(vdrpre_sliced, "vdr_precalc.dat", 0); // 0 for rank @@ -439,12 +439,7 @@ void test_deepks::check_o_delta() const int nks = kv.nkstot; ModuleBase::matrix o_delta; o_delta.create(nks, 1); - DeePKS_domain::cal_o_delta(dm, - ld.V_delta, - o_delta, - ParaO, - nks, - nspin); + DeePKS_domain::cal_o_delta(dm, ld.V_delta, o_delta, ParaO, nks, nspin); std::ofstream ofs("o_delta.dat"); ofs << std::setprecision(10); o_delta.print(ofs); @@ -476,8 +471,8 @@ void test_deepks::compare_with_ref(const std::string f1, const std::string f2 return; } } - else if (word1[0] == '(' && word1[word1.size() - 1] == ')' && - word2[0] == '(' && word2[word2.size() - 1] == ')') // complex number + else if (word1[0] == '(' && word1[word1.size() - 1] == ')' && word2[0] == '(' + && word2[word2.size() - 1] == ')') // complex number { std::string word1_str = word1.substr(1, word1.size() - 2); std::string word2_str = word2.substr(1, word2.size() - 2); diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 03c9c8d015..0edfd9fb0a 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -1,10 +1,10 @@ #include "klist.h" -#include "source_base/global_function.h" -#include "source_base/global_variable.h" #include "module_basis/module_ao/ORB_read.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" +#include "source_base/global_function.h" +#include "source_base/global_variable.h" //#include "parallel_orbitals.h" #include "../LCAO_deepks.h"