From f8a6fc5c8ac248d53710330cf81f0616e220f1d8 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 26 Jan 2026 23:31:37 +0800 Subject: [PATCH 1/2] Fix: Hefei-NAMD interface of file syns_nao.csr and parameter cal_syns --- docs/advanced/input_files/input-main.md | 3 +- source/source_esolver/esolver_ks_lcao.cpp | 36 +- source/source_lcao/FORCE_gamma.cpp | 8 - source/source_lcao/FORCE_k.cpp | 27 - .../module_operator_lcao/overlap_new.cpp | 273 ++++++- .../module_operator_lcao/overlap_new.h | 21 + .../module_operator_lcao/test/CMakeLists.txt | 6 + tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT | 1 + .../02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref | 5 +- .../005_NO_GO_MD_OHK/syns_nao.csr.ref | 14 + tests/03_NAO_multik/57_NO_MD_1O/INPUT | 1 + tests/03_NAO_multik/57_NO_MD_1O/result.ref | 5 +- .../57_NO_MD_1O/syns_nao.csr.ref | 750 ++++++++++++++++++ tests/integrate/tools/catch_properties.sh | 10 + 14 files changed, 1074 insertions(+), 86 deletions(-) create mode 100644 tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref create mode 100644 tests/03_NAO_multik/57_NO_MD_1O/syns_nao.csr.ref diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index c022f0520d..bf422bf3f7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -3472,8 +3472,9 @@ These variables are used to control molecular dynamics calculations. For more in ### cal_syns - **Type**: Boolean -- **Description**: Whether the asynchronous overlap matrix is calculated for Hefei-NAMD. +- **Description**: Whether to calculate and output asynchronous overlap matrix for Hefei-NAMD interface. When enabled, calculates `` by computing overlap between basis functions at atomic positions from previous time step and current time step. The overlap is calculated by shifting atom positions backward by `velocity × md_dt`. Output file: `OUT.*/syns_nao.csr` in CSR format. - **Default**: False +- **Note**: Only works with LCAO basis and molecular dynamics calculations. Requires atomic velocities. Output starts from the second MD step (istep > 0). ### dmax diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 47b6648954..993b839f57 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -12,14 +12,15 @@ #include "../source_lcao/module_ri/exx_opt_orb.h" #endif #include "source_lcao/module_rdmft/rdmft.h" -#include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 +#include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 #include "source_estate/module_dm/init_dm.h" // init dm from electronic wave functions -#include "source_io/ctrl_runner_lcao.h" // use ctrl_runner_lcao() -#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() +#include "source_io/ctrl_runner_lcao.h" // use ctrl_runner_lcao() +#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() #include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao() #include "source_io/print_info.h" #include "source_lcao/rho_tau_lcao.h" // mohan add 20251024 #include "source_lcao/LCAO_set.h" // mohan add 20251111 +#include "source_lcao/module_operator_lcao/overlap_new.h" namespace ModuleESolver { @@ -557,7 +558,34 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep, const this->rdmft_solver, this->deepks, this->exx_nao, this->conv_esolver, this->scf_nmax_flag, istep); - //! 3) Clean up RA, which is used to serach for adjacent atoms + //! 3) Calculate and output asynchronous overlap matrix for Hefei-NAMD + if (PARAM.inp.cal_syns && (istep > 0 || PARAM.inp.init_vel)) + { + // Create a new OverlapNew instance specifically for SR_async calculation + // This allows SR_async to be initialized with velocity-shifted dtau + hamilt::OverlapNew>* overlap_async = + new hamilt::OverlapNew>( + nullptr, // hsk_in: not needed for SR_async calculation + this->kv.kvec_d, + nullptr, // hR_in: not needed for SR_async calculation + nullptr, // SR_in: not needed for SR_async calculation + &ucell, + this->orb_.cutoffs(), + &this->gd, + this->two_center_bundle_.overlap_orb.get()); + + // Use same precision as DMR output (default 8 if not specified) + const int precision = PARAM.inp.out_dmr[0] > 0 ? PARAM.inp.out_dmr[1] : 8; + const Parallel_Orbitals* paraV = hamilt_lcao->getSR()->get_paraV(); + hamilt::HContainer* SR_async = overlap_async->calculate_SR_async(ucell, PARAM.mdp.md_dt, paraV); + overlap_async->output_SR_async_csr(istep, SR_async, precision); + + // Clean up + delete SR_async; + delete overlap_async; + } + + //! 4) Clean up RA, which is used to serach for adjacent atoms if (!PARAM.inp.cal_force && !PARAM.inp.cal_stress) { this->RA.delete_grid(); diff --git a/source/source_lcao/FORCE_gamma.cpp b/source/source_lcao/FORCE_gamma.cpp index eabfde1436..41dacbdb5a 100644 --- a/source/source_lcao/FORCE_gamma.cpp +++ b/source/source_lcao/FORCE_gamma.cpp @@ -109,14 +109,6 @@ void Force_LCAO::allocate(const UnitCell& ucell, &gd, nullptr); - // calculate asynchronous S matrix to output for Hefei-NAMD - if (PARAM.inp.cal_syns) - { - cal_deri = false; - ModuleBase::timer::tick("Forces", "allocate"); - ModuleBase::WARNING_QUIT("cal_syns", "this function has been broken and will be fixed later."); - } - ModuleBase::timer::tick("Forces", "allocate"); return; } diff --git a/source/source_lcao/FORCE_k.cpp b/source/source_lcao/FORCE_k.cpp index 78d8ffc6ac..1691136fda 100644 --- a/source/source_lcao/FORCE_k.cpp +++ b/source/source_lcao/FORCE_k.cpp @@ -132,33 +132,6 @@ void Force_LCAO>::allocate(const UnitCell& ucell, &gd, nullptr); // delete lm.Hloc_fixedR - // calculate asynchronous S matrix to output for Hefei-NAMD - if (PARAM.inp.cal_syns) - { - cal_deri = false; - - ModuleBase::WARNING_QUIT("cal_syns", "This function has been broken and will be fixed later."); - - LCAO_domain::build_ST_new(fsr, - 'S', - cal_deri, - PARAM.inp.cal_stress, - ucell, - orb, - pv, - two_center_bundle, - &(gd), - nullptr, // delete lm.SlocR - PARAM.inp.cal_syns, - PARAM.inp.dmax); - - for (int ik = 0; ik < nks; ik++) - { - - bool bit = false; // LiuXh, 2017-03-21 - } - } - ModuleBase::timer::tick("Forces", "allocate"); return; } diff --git a/source/source_lcao/module_operator_lcao/overlap_new.cpp b/source/source_lcao/module_operator_lcao/overlap_new.cpp index 09c2b07a34..d6f55eca4c 100644 --- a/source/source_lcao/module_operator_lcao/overlap_new.cpp +++ b/source/source_lcao/module_operator_lcao/overlap_new.cpp @@ -1,14 +1,94 @@ #include "overlap_new.h" -#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/module_operator_lcao/operator_lcao.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" -#include -#include "source_lcao/module_rt/td_info.h" +#include "source_lcao/module_hcontainer/output_hcontainer.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_rt/td_folding.h" +#include "source_lcao/module_rt/td_info.h" + +#include +#include + +namespace +{ + +/// @brief Populate an HContainer with atom pairs based on neighbor search +/// @details Searches for adjacent atoms within orbital cutoff distance and inserts +/// valid atom pairs into the container. This is the common logic shared between +/// SR (overlap matrix) and SR_async (asynchronous overlap for Hefei-NAMD). +/// @tparam TR Data type for real-space matrix elements (double or complex) +/// @param container Target HContainer to populate with atom pairs +/// @param ucell Unit cell containing atomic structure +/// @param grid_driver Grid driver for neighbor searching +/// @param orb_cutoff Orbital cutoff radii for each atom type +/// @param dtau_modifier Optional function to modify dtau before cutoff check (for velocity shifts in NAMD) +/// Signature: void(int iat1, int I1, int T1, ModuleBase::Vector3& dtau) +template +void populate_atom_pairs(hamilt::HContainer* container, + const UnitCell* ucell, + const Grid_Driver* grid_driver, + const std::vector& orb_cutoff, + std::function&)> dtau_modifier = nullptr) +{ + const Parallel_Orbitals* paraV = container->get_paraV(); + + for (int iat1 = 0; iat1 < ucell->nat; iat1++) + { + const auto tau1 = ucell->get_tau(iat1); + int T1 = 0; + int I1 = 0; + ucell->iat2iait(iat1, &I1, &T1); + + AdjacentAtomInfo adjs; + grid_driver->Find_atom(*ucell, tau1, T1, I1, &adjs); + + // Loop over adjacent atoms (including self: ad=0 corresponds to iat1 itself) + for (int ad = 0; ad < adjs.adj_num + 1; ++ad) + { + const int T2 = adjs.ntype[ad]; + const int I2 = adjs.natom[ad]; + const int iat2 = ucell->itia2iat(T2, I2); + + // Skip if atom pair has no local orbitals in parallel distribution + if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0) + { + continue; + } + + const ModuleBase::Vector3& R_index = adjs.box[ad]; + ModuleBase::Vector3 dtau = ucell->cal_dtau(iat1, iat2, R_index); + + // Apply optional dtau modification (e.g., velocity shift for NAMD) + if (dtau_modifier) + { + dtau_modifier(iat1, I1, T1, dtau); + } + + // Skip atoms beyond orbital cutoff distance + // Note: Use strict inequality (<) because at exactly the cutoff distance, + // the theoretical matrix element is zero, but numerical errors can produce + // non-zero values that affect reproducibility. + const double distance = dtau.norm() * ucell->lat0; + const double cutoff_sum = orb_cutoff[T1] + orb_cutoff[T2]; + if (distance >= cutoff_sum) + { + continue; + } + + hamilt::AtomPair atom_pair(iat1, iat2, R_index, paraV); + container->insert_pair(atom_pair); + } + } + + // Allocate memory for matrix elements and initialize to zero + container->allocate(nullptr, true); +} + +} // anonymous namespace template hamilt::OverlapNew>::OverlapNew(HS_Matrix_K* hsk_in, @@ -28,55 +108,27 @@ hamilt::OverlapNew>::OverlapNew(HS_Matrix_K* hs assert(this->ucell != nullptr); assert(this->SR != nullptr); #endif - // initialize SR to allocate sparse overlap matrix memory - // Only initialize if SR_in is not nullptr (for force calculation, SR_in can be nullptr) + // Initialize SR to allocate sparse overlap matrix memory. + // Only initialize if SR_in is not nullptr (for force calculation, SR_in can be nullptr). if (SR_in != nullptr) { this->initialize_SR(GridD_in); } } -// initialize_SR() +template +hamilt::OverlapNew>::~OverlapNew() +{ +} + template void hamilt::OverlapNew>::initialize_SR(const Grid_Driver* GridD) { ModuleBase::TITLE("OverlapNew", "initialize_SR"); ModuleBase::timer::tick("OverlapNew", "initialize_SR"); - auto* paraV = this->SR->get_paraV(); // get parallel orbitals from HR - // TODO: if paraV is nullptr, AtomPair can not use paraV for constructor, I will repair it in the future. - for (int iat1 = 0; iat1 < ucell->nat; iat1++) - { - auto tau1 = ucell->get_tau(iat1); - int T1=0; - int I1=0; - ucell->iat2iait(iat1, &I1, &T1); - AdjacentAtomInfo adjs; - GridD->Find_atom(*ucell, tau1, T1, I1, &adjs); - for (int ad = 0; ad < adjs.adj_num + 1; ++ad) - { - const int T2 = adjs.ntype[ad]; - const int I2 = adjs.natom[ad]; - int iat2 = ucell->itia2iat(T2, I2); - if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0) - { - continue; - } - const ModuleBase::Vector3& R_index = adjs.box[ad]; - // choose the real adjacent atoms - // Note: the distance of atoms should less than the cutoff radius, - // When equal, the theoretical value of matrix element is zero, - // but the calculated value is not zero due to the numerical error, which would lead to result changes. - if (this->ucell->cal_dtau(iat1, iat2, R_index).norm() * this->ucell->lat0 - >= orb_cutoff_[T1] + orb_cutoff_[T2]) - { - continue; - } - hamilt::AtomPair tmp(iat1, iat2, R_index, paraV); - SR->insert_pair(tmp); - } - } - // allocate the memory of BaseMatrix in SR, and set the new values to zero - SR->allocate(nullptr, true); + + populate_atom_pairs(this->SR, this->ucell, GridD, this->orb_cutoff_); + ModuleBase::timer::tick("OverlapNew", "initialize_SR"); } @@ -271,6 +323,143 @@ TK* hamilt::OverlapNew>::getSk() return nullptr; } +//============================================================================== +// Asynchronous overlap matrix methods for Hefei-NAMD interface +// These methods calculate by shifting atom positions backward +// using atomic velocities, enabling non-adiabatic molecular dynamics calculations. +//============================================================================== + +template +hamilt::HContainer* hamilt::OverlapNew>::calculate_SR_async(const UnitCell& ucell_in, + const double md_dt, + const Parallel_Orbitals* paraV) +{ + ModuleBase::TITLE("OverlapNew", "calculate_SR_async"); + ModuleBase::timer::tick("OverlapNew", "calculate_SR_async"); + + // Initialize SR_async for Hefei-NAMD asynchronous overlap calculation + // This is done here to use the exact dtau with velocity shifts + hamilt::HContainer* SR_async = new hamilt::HContainer(paraV); + + // Define velocity shift modifier for dtau + // This shifts atom1 backward to its position at (t - dt), + // giving the overlap needed for NAMD. + const double vel_to_dtau = md_dt / ModuleBase::AU_to_FS / ucell_in.lat0; + auto velocity_shift = [&ucell_in, vel_to_dtau](int iat1, int I1, int T1, ModuleBase::Vector3& dtau) { + const Atom* atom1 = &ucell_in.atoms[T1]; + for (int dim = 0; dim < 3; dim++) + { + dtau[dim] += atom1->vel[I1][dim] * vel_to_dtau; + } + }; + + // Populate atom pairs with velocity-shifted dtau for cutoff checking + populate_atom_pairs(SR_async, &ucell_in, this->gridD, this->orb_cutoff_, velocity_shift); + + // Calculate overlap matrix elements with velocity-shifted dtau +#ifdef _OPENMP +#pragma omp parallel for +#endif + for (int iap = 0; iap < SR_async->size_atom_pairs(); ++iap) + { + hamilt::AtomPair& atom_pair = SR_async->get_atom_pair(iap); + const int iat1 = atom_pair.get_atom_i(); + const int iat2 = atom_pair.get_atom_j(); + const Parallel_Orbitals* paraV_local = atom_pair.get_paraV(); + + // Get atom type and index for velocity lookup + int T1 = 0; + int I1 = 0; + ucell_in.iat2iait(iat1, &I1, &T1); + const Atom* atom1 = &ucell_in.atoms[T1]; + + for (int iR = 0; iR < atom_pair.get_R_size(); ++iR) + { + const ModuleBase::Vector3 R_index = atom_pair.get_R_index(iR); + ModuleBase::Vector3 dtau = ucell_in.cal_dtau(iat1, iat2, R_index); + + // Apply velocity shift to dtau + for (int dim = 0; dim < 3; dim++) + { + dtau[dim] += atom1->vel[I1][dim] * vel_to_dtau; + } + + TR* data_pointer = atom_pair.get_pointer(iR); + this->cal_SR_IJR(iat1, iat2, paraV_local, dtau, data_pointer); + } + } + + // For gamma-only calculations, apply symmetry constraint + if (std::is_same::value) + { + SR_async->fix_gamma(); + } + + ModuleBase::timer::tick("OverlapNew", "calculate_SR_async"); + return SR_async; +} + +template +void hamilt::OverlapNew>::output_SR_async_csr(const int istep, + hamilt::HContainer* SR_async, + const int precision) +{ + if (SR_async == nullptr) + { + return; + } + + ModuleBase::TITLE("OverlapNew", "output_SR_async_csr"); + ModuleBase::timer::tick("OverlapNew", "output_SR_async_csr"); + +#ifdef __MPI + // Gather distributed SR_async to rank 0 for serial output + const Parallel_Orbitals* paraV = SR_async->get_paraV(); + const int nbasis = SR_async->get_nbasis(); + + Parallel_Orbitals serial_paraV; + serial_paraV.init(nbasis, nbasis, nbasis, paraV->comm()); + serial_paraV.set_serial(nbasis, nbasis); + serial_paraV.set_atomic_trace(this->ucell->get_iat2iwt(), this->ucell->nat, nbasis); + + hamilt::HContainer SR_async_serial(&serial_paraV); + hamilt::gatherParallels(*SR_async, &SR_async_serial, 0); +#else + hamilt::HContainer& SR_async_serial = *SR_async; +#endif + + // Only rank 0 writes the output file + if (GlobalV::MY_RANK == 0) + { + const std::string filename = PARAM.globalv.global_out_dir + "syns_nao.csr"; + std::ofstream ofs; + + // First step creates new file, subsequent steps append + if (istep <= 0) + { + ofs.open(filename); + } + else + { + ofs.open(filename, std::ios::app); + } + + // Write header information + ofs << "IONIC_STEP: " << istep + 1 << std::endl; + ofs << "Matrix Dimension of S_async(R): " << SR_async_serial.get_nbasis() << std::endl; + ofs << "Matrix number of S_async(R): " << SR_async_serial.size_R_loop() << std::endl; + + // Write matrix data in CSR format + const double sparse_threshold = 1e-10; + hamilt::Output_HContainer output_handler(&SR_async_serial, ofs, sparse_threshold, precision); + output_handler.write(); + + ofs.close(); + } + + ModuleBase::timer::tick("OverlapNew", "output_SR_async_csr"); +} + // Include force/stress implementation #include "overlap_force_stress.hpp" diff --git a/source/source_lcao/module_operator_lcao/overlap_new.h b/source/source_lcao/module_operator_lcao/overlap_new.h index b561671a32..872f14ba29 100644 --- a/source/source_lcao/module_operator_lcao/overlap_new.h +++ b/source/source_lcao/module_operator_lcao/overlap_new.h @@ -46,6 +46,8 @@ class OverlapNew> : public OperatorLCAO const Grid_Driver* GridD_in, const TwoCenterIntegrator* intor); + ~OverlapNew(); + virtual void contributeHR() override; virtual void contributeHk(int ik) override; @@ -130,6 +132,25 @@ class OverlapNew> : public OperatorLCAO // if k vector is not changed, then do nothing and return // default of kvec_d_old is (-10,-10,-10), which is not a valid k vector ModuleBase::Vector3 kvec_d_old = ModuleBase::Vector3(-10, -10, -10); + + public: + /** + * @brief calculate asynchronous overlap matrix for Hefei-NAMD + * Calculates by shifting atom positions backward + * @param ucell unit cell with current atomic positions and velocities + * @param md_dt molecular dynamics time step (in fs) + * @param paraV parallel orbitals object for matrix distribution + * @return pointer to the created SR_async container (caller must delete) + */ + hamilt::HContainer* calculate_SR_async(const UnitCell& ucell, const double md_dt, const Parallel_Orbitals* paraV); + + /** + * @brief output asynchronous overlap matrix in CSR format + * @param istep current ionic step number + * @param SR_async pointer to the asynchronous overlap matrix container + * @param precision output precision for floating point numbers + */ + void output_SR_async_csr(const int istep, hamilt::HContainer* SR_async, const int precision = 8); }; } // namespace hamilt diff --git a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt index 8ea1c83079..5c6f5cdfea 100644 --- a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt +++ b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt @@ -6,6 +6,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_overlapnew.cpp ../overlap_new.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp + ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp + ../../../source_io/sparse_matrix.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../source_hamilt/operator.cpp @@ -17,6 +19,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_overlapnew_serial.cpp ../overlap_new.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp + ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp + ../../../source_io/sparse_matrix.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../source_hamilt/operator.cpp @@ -28,6 +32,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_overlapnew_cd.cpp ../overlap_new.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp + ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp + ../../../source_io/sparse_matrix.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../source_hamilt/operator.cpp diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT index 44098ce286..fd15b37aea 100644 --- a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT +++ b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT @@ -25,6 +25,7 @@ md_tchain 4 md_tfirst 10 md_tfreq 0.1 init_vel 1 +cal_syns 1 chg_extrap first-order diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref index 7b1358e3e3..9380ec04cc 100644 --- a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref +++ b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref @@ -1,7 +1,8 @@ -etotref -196.630444282306 +etotref -196.6304442823057 etotperatomref -98.3152221412 totalforceref 0.717564 totalstressref 1315.352481 CompareH_pass 0 CompareS_pass 0 -totaltimeref 0.90 +CompareSYNS_pass 0 +totaltimeref 0.65 diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref new file mode 100644 index 0000000000..29f7263b89 --- /dev/null +++ b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref @@ -0,0 +1,14 @@ +IONIC_STEP: 1 +Matrix Dimension of S_async(R): 26 +Matrix number of S_async(R): 1 +0 0 0 672 + 1.48884702e+00 1.85694239e+00 6.18410216e-04 1.02317953e-03 2.27825967e-04 5.31949313e-04 8.80126883e-04 1.95973296e-04 -3.46325308e-08 -4.65312583e-07 -1.03607610e-07 1.78729234e-07 -1.71423305e-07 1.23628926e+00 2.25011133e+00 -1.79623656e-04 -2.96479664e-04 -6.77644829e-05 -2.16219916e-04 -3.57062591e-04 -8.11718240e-05 -2.88642704e-07 -2.74679535e-04 -1.23304119e-03 1.48962708e-06 -7.45280058e-04 1.85694239e+00 4.31652581e+00 -8.55474517e-04 -1.41541011e-03 -3.15161843e-04 -6.70323180e-04 -1.10907120e-03 -2.46951009e-04 2.84840341e-07 -8.47694190e-07 -1.88752270e-07 -1.46999918e-06 -3.12295916e-07 2.25011133e+00 3.67664181e+00 2.42849251e-04 4.00695387e-04 9.19329690e-05 2.72995970e-04 4.50568777e-04 1.03049703e-04 3.92825612e-07 4.42631910e-04 1.98404692e-03 -2.02729662e-06 1.19936645e-03 -6.18410216e-04 8.55474517e-04 5.44530326e-01 -3.18722059e-06 -7.09680952e-07 5.83143304e-01 -3.51939860e-06 -7.83646241e-07 -1.34332057e-03 -2.33089470e-03 -5.19007331e-04 3.42374099e-09 3.81985399e-09 1.79623656e-04 -2.42849251e-04 -1.24840188e-01 -2.75135667e-04 -1.23461686e-03 -1.17065004e-01 -2.45460287e-04 -1.09960094e-03 8.95769861e-04 -2.35566958e-04 -4.95120502e-05 2.16335581e-09 -4.82748090e-01 -1.02317953e-03 1.41541011e-03 -3.18722059e-06 5.44527701e-01 -1.17419053e-06 -3.51939860e-06 5.83139932e-01 -1.29656740e-06 1.11127833e-03 -1.40878816e-03 3.81985399e-09 -1.92478677e-03 -5.19005646e-04 2.96479664e-04 -4.00695387e-04 -2.75135667e-04 -1.24838174e-01 -7.46258545e-04 -2.45460287e-04 -1.17062891e-01 -6.64750516e-04 -7.41034221e-04 -1.41651798e-04 -4.82748090e-01 1.28351130e-03 -4.95109811e-05 -2.27825967e-04 3.15161843e-04 -7.09680952e-07 -1.17419053e-06 5.44531631e-01 -7.83646241e-07 -1.29656740e-06 5.83144981e-01 2.47443628e-04 3.81985399e-09 -1.40879501e-03 4.28586621e-04 -2.33089846e-03 6.77644829e-05 -9.19329690e-05 -1.23461686e-03 -7.46258545e-04 -1.24841190e-01 -1.09960094e-03 -6.64750516e-04 -1.17066054e-01 -1.65004430e-04 -4.82748090e-01 -1.41656124e-04 -2.85794987e-04 -2.35569334e-04 -5.31949313e-04 6.70323180e-04 5.83143304e-01 -3.51939860e-06 -7.83646241e-07 6.96112581e-01 -5.32399396e-06 -1.18546677e-06 -1.90724848e-03 -2.92521245e-03 -6.51341920e-04 7.82874212e-09 4.22307437e-09 2.16219916e-04 -2.72995970e-04 -1.17065004e-01 -2.45460287e-04 -1.09960094e-03 -6.46184801e-02 -2.10000264e-04 -9.35600793e-04 8.98733339e-04 -6.33163284e-04 -1.38844494e-04 5.12112671e-09 -4.19174765e-01 -8.80126883e-04 1.10907120e-03 -3.51939860e-06 5.83139932e-01 -1.29656740e-06 -5.32399396e-06 6.96107168e-01 -1.96139142e-06 1.57779626e-03 -1.76799004e-03 4.22307436e-09 -2.73281468e-03 -6.51338068e-04 3.57062591e-04 -4.50568777e-04 -2.45460287e-04 -1.17062891e-01 -6.64750516e-04 -2.10000264e-04 -6.46166208e-02 -5.65889231e-04 -7.43482987e-04 -3.82154228e-04 -4.19174765e-01 1.28775593e-03 -1.38841966e-04 -1.95973296e-04 2.46951009e-04 -7.83646241e-07 -1.29656740e-06 5.83144981e-01 -1.18546677e-06 -1.96139142e-06 6.96115274e-01 3.51320158e-04 4.22307436e-09 -1.76800570e-03 6.08508216e-04 -2.92522105e-03 8.11718240e-05 -1.03049703e-04 -1.09960094e-03 -6.64750516e-04 -1.17066054e-01 -9.35600793e-04 -5.65889231e-04 -6.46194049e-02 -1.65551088e-04 -4.19174765e-01 -3.82164470e-04 -2.86740368e-04 -6.33168911e-04 -3.46325308e-08 2.84840341e-07 1.34332057e-03 -1.11127833e-03 -2.47443628e-04 1.90724848e-03 -1.57779626e-03 -3.51320158e-04 9.91148755e-01 -3.51624346e-06 -7.82944396e-07 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1.32236696e-01 5.80494331e-07 -3.99082369e-04 1.78729234e-07 -1.46999918e-06 -3.42374099e-09 1.92478677e-03 -4.28586621e-04 -7.82874212e-09 2.73281468e-03 -6.08508216e-04 7.65728634e-06 -6.09023833e-06 1.35610767e-06 9.91145788e-01 1.48962708e-06 -2.02729662e-06 -2.16335581e-09 -1.28351130e-03 2.85794987e-04 -5.12112671e-09 -1.28775593e-03 2.86740368e-04 -4.40662955e-06 -2.62414619e-06 5.80494331e-07 -5.10931650e-01 -6.41902276e-09 -1.71423305e-07 -3.12295916e-07 -3.81985399e-09 5.19005646e-04 2.33089846e-03 -4.22307437e-09 6.51338068e-04 2.92522105e-03 2.59079895e-06 -2.11180788e-06 -9.48435982e-06 1.13698413e+00 -7.45280058e-04 1.19936645e-03 4.82748090e-01 4.95109811e-05 2.35569334e-04 4.19174765e-01 1.38841966e-04 6.33168911e-04 1.11837462e-06 -1.79933501e-03 -3.99082369e-04 -6.41902276e-09 1.32233943e-01 1.23628926e+00 2.25011133e+00 1.79623656e-04 2.96479664e-04 6.77644829e-05 2.16219916e-04 3.57062591e-04 8.11718240e-05 -2.88642704e-07 -2.74679535e-04 -1.23304119e-03 1.48962708e-06 -7.45280058e-04 1.48884702e+00 1.85694239e+00 -6.18410216e-04 -1.02317953e-03 -2.27825967e-04 -5.31949313e-04 -8.80126883e-04 -1.95973296e-04 -3.46325308e-08 -4.65312583e-07 -1.03607610e-07 1.78729234e-07 -1.71423305e-07 2.25011133e+00 3.67664181e+00 -2.42849251e-04 -4.00695387e-04 -9.19329690e-05 -2.72995970e-04 -4.50568777e-04 -1.03049703e-04 3.92825612e-07 4.42631910e-04 1.98404692e-03 -2.02729662e-06 1.19936645e-03 1.85694239e+00 4.31652581e+00 8.55474517e-04 1.41541011e-03 3.15161843e-04 6.70323180e-04 1.10907120e-03 2.46951009e-04 2.84840341e-07 -8.47694190e-07 -1.88752270e-07 -1.46999918e-06 -3.12295916e-07 -1.79623656e-04 2.42849251e-04 -1.24840188e-01 -2.75135667e-04 -1.23461686e-03 -1.17065004e-01 -2.45460287e-04 -1.09960094e-03 -8.95769861e-04 2.35566958e-04 4.95120502e-05 -2.16335581e-09 4.82748090e-01 6.18410216e-04 -8.55474517e-04 5.44530326e-01 -3.18722059e-06 -7.09680952e-07 5.83143304e-01 -3.51939860e-06 -7.83646241e-07 1.34332057e-03 2.33089470e-03 5.19007331e-04 -3.42374099e-09 -3.81985399e-09 -2.96479664e-04 4.00695387e-04 -2.75135667e-04 -1.24838174e-01 -7.46258545e-04 -2.45460287e-04 -1.17062891e-01 -6.64750516e-04 7.41034221e-04 1.41651798e-04 4.82748090e-01 -1.28351130e-03 4.95109811e-05 1.02317953e-03 -1.41541011e-03 -3.18722059e-06 5.44527701e-01 -1.17419053e-06 -3.51939860e-06 5.83139932e-01 -1.29656740e-06 -1.11127833e-03 1.40878816e-03 -3.81985399e-09 1.92478677e-03 5.19005646e-04 -6.77644829e-05 9.19329690e-05 -1.23461686e-03 -7.46258545e-04 -1.24841190e-01 -1.09960094e-03 -6.64750516e-04 -1.17066054e-01 1.65004430e-04 4.82748090e-01 1.41656124e-04 2.85794987e-04 2.35569334e-04 2.27825967e-04 -3.15161843e-04 -7.09680952e-07 -1.17419053e-06 5.44531631e-01 -7.83646241e-07 -1.29656740e-06 5.83144981e-01 -2.47443628e-04 -3.81985399e-09 1.40879501e-03 -4.28586621e-04 2.33089846e-03 -2.16219916e-04 2.72995970e-04 -1.17065004e-01 -2.45460287e-04 -1.09960094e-03 -6.46184801e-02 -2.10000264e-04 -9.35600793e-04 -8.98733339e-04 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-3.51320158e-04 -4.22307436e-09 1.76800570e-03 -6.08508216e-04 2.92522105e-03 -2.88642704e-07 3.92825612e-07 8.95769861e-04 -7.41034221e-04 -1.65004430e-04 8.98733339e-04 -7.43482987e-04 -1.65551088e-04 -5.10933358e-01 -1.51322828e-06 -3.39223792e-07 -4.40662955e-06 1.11837462e-06 -3.46325308e-08 2.84840341e-07 -1.34332057e-03 1.11127833e-03 2.47443628e-04 -1.90724848e-03 1.57779626e-03 3.51320158e-04 9.91148755e-01 -3.51624346e-06 -7.82944396e-07 7.65728634e-06 2.59079895e-06 -2.74679535e-04 4.42631910e-04 -2.35566958e-04 -1.41651798e-04 -4.82748090e-01 -6.33163284e-04 -3.82154228e-04 -4.19174765e-01 -1.51322828e-06 1.32232574e-01 -1.08712966e-03 -2.62414619e-06 -1.79933501e-03 -4.65312583e-07 -8.47694190e-07 -2.33089470e-03 -1.40878816e-03 3.81985399e-09 -2.92521245e-03 -1.76799004e-03 4.22307436e-09 -3.51624346e-06 1.13698095e+00 -3.49408070e-06 -6.09023833e-06 -2.11180788e-06 -1.23304119e-03 1.98404692e-03 -4.95120502e-05 -4.82748090e-01 -1.41656124e-04 -1.38844494e-04 -4.19174765e-01 -3.82164470e-04 -3.39223792e-07 -1.08712966e-03 1.32236696e-01 5.80494331e-07 -3.99082369e-04 -1.03607610e-07 -1.88752270e-07 -5.19007331e-04 3.81985399e-09 -1.40879501e-03 -6.51341920e-04 4.22307436e-09 -1.76800570e-03 -7.82944396e-07 -3.49408070e-06 1.13699053e+00 1.35610767e-06 -9.48435982e-06 1.48962708e-06 -2.02729662e-06 2.16335581e-09 1.28351130e-03 -2.85794987e-04 5.12112671e-09 1.28775593e-03 -2.86740368e-04 -4.40662955e-06 -2.62414619e-06 5.80494331e-07 -5.10931650e-01 -6.41902276e-09 1.78729234e-07 -1.46999918e-06 3.42374099e-09 -1.92478677e-03 4.28586621e-04 7.82874212e-09 -2.73281468e-03 6.08508216e-04 7.65728634e-06 -6.09023833e-06 1.35610767e-06 9.91145788e-01 -7.45280058e-04 1.19936645e-03 -4.82748090e-01 -4.95109811e-05 -2.35569334e-04 -4.19174765e-01 -1.38841966e-04 -6.33168911e-04 1.11837462e-06 -1.79933501e-03 -3.99082369e-04 -6.41902276e-09 1.32233943e-01 -1.71423305e-07 -3.12295916e-07 3.81985399e-09 -5.19005646e-04 -2.33089846e-03 4.22307437e-09 -6.51338068e-04 -2.92522105e-03 2.59079895e-06 -2.11180788e-06 -9.48435982e-06 1.13698413e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 + 0 26 52 78 104 130 156 182 208 234 260 286 311 336 362 388 414 440 466 492 518 544 570 596 622 647 672 +IONIC_STEP: 2 +Matrix Dimension of S_async(R): 26 +Matrix number of S_async(R): 1 +0 0 0 672 + 1.48884702e+00 1.85694239e+00 6.18410216e-04 1.02317953e-03 2.27825967e-04 5.31949313e-04 8.80126883e-04 1.95973296e-04 -3.46325308e-08 -4.65312583e-07 -1.03607610e-07 1.78729234e-07 -1.71423305e-07 1.23628926e+00 2.25011133e+00 1.78268263e-04 2.95660465e-04 6.40854004e-05 2.14928436e-04 3.56282021e-04 7.76662314e-05 -2.88642782e-07 2.74415143e-04 1.23298232e-03 1.48962786e-06 7.45182656e-04 1.85694239e+00 4.31652581e+00 -8.55474517e-04 -1.41541011e-03 -3.15161843e-04 -6.70323180e-04 -1.10907120e-03 -2.46951009e-04 2.84840341e-07 -8.47694190e-07 -1.88752270e-07 -1.46999918e-06 -3.12295916e-07 2.25011133e+00 3.67664181e+00 -2.40747321e-04 -3.99424983e-04 -8.62274868e-05 -2.70885145e-04 -4.49292996e-04 -9.73200783e-05 3.92825601e-07 -4.40829656e-04 -1.98364563e-03 -2.02729681e-06 -1.19870250e-03 -6.18410216e-04 8.55474517e-04 5.44530326e-01 -3.18722059e-06 -7.09680952e-07 5.83143304e-01 -3.51939860e-06 -7.83646241e-07 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15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 + 0 26 52 78 104 130 156 182 208 234 260 286 311 336 362 388 414 440 466 492 518 544 570 596 622 647 672 diff --git a/tests/03_NAO_multik/57_NO_MD_1O/INPUT b/tests/03_NAO_multik/57_NO_MD_1O/INPUT index da92254752..e68225b521 100644 --- a/tests/03_NAO_multik/57_NO_MD_1O/INPUT +++ b/tests/03_NAO_multik/57_NO_MD_1O/INPUT @@ -24,6 +24,7 @@ mixing_beta 0.7 md_tfirst 10 md_tfreq 0.1 init_vel 1 +cal_syns 1 chg_extrap first-order diff --git a/tests/03_NAO_multik/57_NO_MD_1O/result.ref b/tests/03_NAO_multik/57_NO_MD_1O/result.ref index 95c9705706..10ce17abe0 100644 --- a/tests/03_NAO_multik/57_NO_MD_1O/result.ref +++ b/tests/03_NAO_multik/57_NO_MD_1O/result.ref @@ -1,5 +1,6 @@ -etotref -203.5228729135615 +etotref -203.5228729135715 etotperatomref -101.7614364568 totalforceref 12.870552 totalstressref 1579.045899 -totaltimeref 1.60 +CompareSYNS_pass 0 +totaltimeref 1.32 diff --git a/tests/03_NAO_multik/57_NO_MD_1O/syns_nao.csr.ref b/tests/03_NAO_multik/57_NO_MD_1O/syns_nao.csr.ref new file mode 100644 index 0000000000..cd1ec459d5 --- /dev/null +++ b/tests/03_NAO_multik/57_NO_MD_1O/syns_nao.csr.ref @@ -0,0 +1,750 @@ +IONIC_STEP: 1 +Matrix Dimension of S_async(R): 26 +Matrix number of S_async(R): 93 +-2 -1 0 169 + 1.68716785e-06 1.80473051e-05 8.83829730e-06 -1.41070482e-06 -5.30618499e-06 -2.96288397e-05 4.72914017e-06 1.77880534e-05 4.00411283e-06 -1.37163068e-06 -5.15921264e-06 -1.43923483e-06 8.23476046e-07 1.80473051e-05 1.92686388e-04 9.48656396e-05 -1.51417643e-05 -5.69538018e-05 -3.17179177e-04 5.06258363e-05 1.90422581e-04 4.31566421e-05 -1.47835430e-05 -5.56063984e-05 -1.55121859e-05 8.87548941e-06 -8.83829730e-06 -9.48656396e-05 -4.57597237e-05 7.45155832e-06 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a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index c0d0d5fd3f..5b06184ce9 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -78,6 +78,7 @@ out_pband=$(get_input_key_value "out_proj_band" "INPUT") toW90=$(get_input_key_value "towannier90" "INPUT") has_mat_r=$(get_input_key_value "out_mat_r" "INPUT") has_mat_t=$(get_input_key_value "out_mat_t" "INPUT") +has_mat_syns=$(get_input_key_value "cal_syns" "INPUT") has_mat_dh=$(get_input_key_value "out_mat_dh" "INPUT") has_scan=$(get_input_key_value "dft_functional" "INPUT") out_chg=$(get_input_key_value "out_chg" "INPUT") @@ -416,6 +417,15 @@ if ! test -z "$has_mat_t" && [ $has_mat_t == 1 ]; then echo "ComparerTR_pass $?" >>$1 fi +#----------------------------------- +# Asynchronous overlap matrix for Hefei-NAMD +#----------------------------------- +#echo $has_mat_syns +if ! test -z "$has_mat_syns" && [ $has_mat_syns == 1 ]; then + python3 $COMPARE_SCRIPT syns_nao.csr.ref OUT.autotest/syns_nao.csr 8 + echo "CompareSYNS_pass $?" >>$1 +fi + #----------------------------------- # matrix #----------------------------------- From 617b96f2cfbf3a85e7ccbcc66ced2af4cf2c993b Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 27 Jan 2026 12:06:51 +0800 Subject: [PATCH 2/2] refactor: esolver to ctrl_scf_lcao --- source/source_esolver/esolver_ks_lcao.cpp | 32 ++------------------- source/source_io/ctrl_scf_lcao.cpp | 35 +++++++++++++++++++++++ 2 files changed, 37 insertions(+), 30 deletions(-) diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 993b839f57..1236b65361 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -20,7 +20,6 @@ #include "source_io/print_info.h" #include "source_lcao/rho_tau_lcao.h" // mohan add 20251024 #include "source_lcao/LCAO_set.h" // mohan add 20251111 -#include "source_lcao/module_operator_lcao/overlap_new.h" namespace ModuleESolver { @@ -555,37 +554,10 @@ void ESolver_KS_LCAO::after_scf(UnitCell& ucell, const int istep, const PARAM.inp, this->kv, this->pelec, this->dmat.dm, this->pv, this->gd, this->psi, hamilt_lcao, this->dftu, this->two_center_bundle_, this->orb_, this->pw_wfc, this->pw_rho, this->pw_big, this->sf, - this->rdmft_solver, this->deepks, this->exx_nao, + this->rdmft_solver, this->deepks, this->exx_nao, this->conv_esolver, this->scf_nmax_flag, istep); - //! 3) Calculate and output asynchronous overlap matrix for Hefei-NAMD - if (PARAM.inp.cal_syns && (istep > 0 || PARAM.inp.init_vel)) - { - // Create a new OverlapNew instance specifically for SR_async calculation - // This allows SR_async to be initialized with velocity-shifted dtau - hamilt::OverlapNew>* overlap_async = - new hamilt::OverlapNew>( - nullptr, // hsk_in: not needed for SR_async calculation - this->kv.kvec_d, - nullptr, // hR_in: not needed for SR_async calculation - nullptr, // SR_in: not needed for SR_async calculation - &ucell, - this->orb_.cutoffs(), - &this->gd, - this->two_center_bundle_.overlap_orb.get()); - - // Use same precision as DMR output (default 8 if not specified) - const int precision = PARAM.inp.out_dmr[0] > 0 ? PARAM.inp.out_dmr[1] : 8; - const Parallel_Orbitals* paraV = hamilt_lcao->getSR()->get_paraV(); - hamilt::HContainer* SR_async = overlap_async->calculate_SR_async(ucell, PARAM.mdp.md_dt, paraV); - overlap_async->output_SR_async_csr(istep, SR_async, precision); - - // Clean up - delete SR_async; - delete overlap_async; - } - - //! 4) Clean up RA, which is used to serach for adjacent atoms + //! 3) Clean up RA, which is used to serach for adjacent atoms if (!PARAM.inp.cal_force && !PARAM.inp.cal_stress) { this->RA.delete_grid(); diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/ctrl_scf_lcao.cpp index e2e5588289..58c7286671 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/ctrl_scf_lcao.cpp @@ -31,6 +31,7 @@ #include "source_io/to_qo.h" // use toQO #include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes #include "source_lcao/rho_tau_lcao.h" // mohan add 2025-10-24 +#include "source_lcao/module_operator_lcao/overlap_new.h" // use hamilt::OverlapNew for NAMD template void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, @@ -459,6 +460,40 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, tqo.calculate(); } + //------------------------------------------------------------------ + //! 18) Calculate and output asynchronous overlap matrix for Hefei-NAMD + //------------------------------------------------------------------ + if (inp.cal_syns && (istep > 0 || inp.init_vel)) + { + ModuleBase::TITLE("ModuleIO", "output_namd_async_overlap"); + ModuleBase::timer::tick("ModuleIO", "output_namd_async_overlap"); + + // Create a new OverlapNew instance specifically for SR_async calculation + // This allows SR_async to be initialized with velocity-shifted dtau + hamilt::OverlapNew>* overlap_async = + new hamilt::OverlapNew>( + nullptr, // hsk_in: not needed for SR_async calculation + kv.kvec_d, + nullptr, // hR_in: not needed for SR_async calculation + nullptr, // SR_in: not needed for SR_async calculation + &ucell, + orb.cutoffs(), + &gd, + two_center_bundle.overlap_orb.get()); + + // Use same precision as DMR output (default 8 if not specified) + const int precision = inp.out_dmr[0] > 0 ? inp.out_dmr[1] : 8; + const Parallel_Orbitals* paraV = p_hamilt->getSR()->get_paraV(); + hamilt::HContainer* SR_async = overlap_async->calculate_SR_async(ucell, PARAM.mdp.md_dt, paraV); + overlap_async->output_SR_async_csr(istep, SR_async, precision); + + // Clean up + delete SR_async; + delete overlap_async; + + ModuleBase::timer::tick("ModuleIO", "output_namd_async_overlap"); + } + ModuleBase::timer::tick("ModuleIO", "ctrl_scf_lcao"); }