From 03dbbe6fbc0a44634d2619f96bbad1095f25320a Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Thu, 3 Apr 2025 17:05:41 +0800 Subject: [PATCH 1/4] Refactor: add class Cal_ldos --- source/module_esolver/esolver_ks_lcao.cpp | 10 ++ source/module_esolver/esolver_ks_pw.cpp | 9 +- source/module_io/cal_ldos.cpp | 106 +++++++++++++++++++--- source/module_io/cal_ldos.h | 21 ++++- 4 files changed, 123 insertions(+), 23 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 642b45b774..a70bf8b352 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -8,6 +8,7 @@ #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_io/berryphase.h" +#include "module_io/cal_ldos.h" #include "module_io/cube_io.h" #include "module_io/dos_nao.h" #include "module_io/io_dmk.h" @@ -419,6 +420,15 @@ void ESolver_KS_LCAO::after_all_runners(UnitCell& ucell) this->p_hamilt); } + // out ldos + if (PARAM.inp.out_ldos) + { + ModuleIO::Cal_ldos::cal_ldos_lcao(reinterpret_cast*>(this->pelec), + this->psi[0], + this->Pgrid, + ucell); + } + // 6) print out exchange-correlation potential if (PARAM.inp.out_mat_xc) { diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 23ffd297dd..a656b4e040 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -855,10 +855,11 @@ void ESolver_KS_PW::after_all_runners(UnitCell& ucell) // out ldos if (PARAM.inp.out_ldos) { - ModuleIO::cal_ldos(reinterpret_cast>*>(this->pelec), - this->psi[0], - this->Pgrid, - ucell); + ModuleIO::Cal_ldos>::cal_ldos_pw( + reinterpret_cast>*>(this->pelec), + this->psi[0], + this->Pgrid, + ucell); } //! 5) Calculate the spillage value, used to generate numerical atomic orbitals diff --git a/source/module_io/cal_ldos.cpp b/source/module_io/cal_ldos.cpp index 7947ad1b47..92f3d30124 100644 --- a/source/module_io/cal_ldos.cpp +++ b/source/module_io/cal_ldos.cpp @@ -1,13 +1,18 @@ #include "cal_ldos.h" #include "cube_io.h" +#include "module_base/blas_connector.h" +#include "module_base/scalapack_connector.h" + +#include namespace ModuleIO { -void cal_ldos(const elecstate::ElecStatePW>* pelec, - const psi::Psi>& psi, - const Parallel_Grid& pgrid, - const UnitCell& ucell) +template +void Cal_ldos::cal_ldos_pw(const elecstate::ElecStatePW>* pelec, + const psi::Psi>& psi, + const Parallel_Grid& pgrid, + const UnitCell& ucell) { // energy range for ldos (efermi as reference) const double emin = PARAM.inp.stm_bias < 0 ? PARAM.inp.stm_bias : 0; @@ -19,13 +24,13 @@ void cal_ldos(const elecstate::ElecStatePW>* pelec, for (int ik = 0; ik < pelec->klist->get_nks(); ++ik) { psi.fix_k(ik); - double efermi = pelec->eferm.get_efval(pelec->klist->isk[ik]); + const double efermi = pelec->eferm.get_efval(pelec->klist->isk[ik]); int nbands = psi.get_nbands(); for (int ib = 0; ib < nbands; ib++) { pelec->basis->recip2real(&psi(ib, 0), wfcr.data(), ik); - double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV; + const double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV; if (eigenval >= emin && eigenval <= emax) { for (int ir = 0; ir < pelec->basis->nrxx; ir++) @@ -42,14 +47,85 @@ void cal_ldos(const elecstate::ElecStatePW>* pelec, } #ifdef __LCAO -// lcao multi-k case -// void cal_ldos(elecstate::ElecState* pelec, const psi::Psi>& psi, std::vector& ldos) -// { -// } - -// // lcao Gamma_only case -// void cal_ldos(elecstate::ElecState* pelec, const psi::Psi& psi, std::vector& ldos) -// { -// } +template +void Cal_ldos::cal_ldos_lcao(const elecstate::ElecStateLCAO* pelec, + const psi::Psi& psi, + const Parallel_Grid& pgrid, + const UnitCell& ucell) +{ + // energy range for ldos (efermi as reference) + const double emin = PARAM.inp.stm_bias < 0 ? PARAM.inp.stm_bias : 0; + const double emax = PARAM.inp.stm_bias > 0 ? PARAM.inp.stm_bias : 0; + + // calulate dm-like + const int nbands_local = psi.get_nbands(); + const int nbasis_local = psi.get_nbasis(); + + // psi.T * wk * psi.conj() + // result[ik](iw1,iw2) = \sum_{ib} psi[ik](ib,iw1).T * wk(k) * psi[ik](ib,iw2).conj() + for (int ik = 0; ik < psi.get_nk(); ++ik) + { + psi.fix_k(ik); + const double efermi = pelec->eferm.get_efval(pelec->klist->isk[ik]); + + // T* dmk_pointer = DM.get_DMK_pointer(ik); + + psi::Psi wk_psi(1, psi.get_nbands(), psi.get_nbasis(), psi.get_nbasis(), true); + const T* ppsi = psi.get_pointer(); + T* pwk_psi = wk_psi.get_pointer(); + + // #ifdef _OPENMP + // #pragma omp parallel for schedule(static, 1024) + // #endif + // for (int i = 0; i < wk_psi.size(); ++i) + // { + // pwk_psi[i] = my_conj(ppsi[i]); + // } + + // int ib_global = 0; + // for (int ib_local = 0; ib_local < nbands_local; ++ib_local) + // { + // while (ib_local != ParaV->global2local_col(ib_global)) + // { + // ++ib_global; + // if (ib_global >= wg.nc) + // { + // ModuleBase::WARNING_QUIT("cal_ldos", "please check global2local_col!"); + // } + // } + + // const double eigenval = (pelec->ekb(ik, ib_global) - efermi) * ModuleBase::Ry_to_eV; + // if (eigenval >= emin && eigenval <= emax) + // { + // for (int ir = 0; ir < pelec->basis->nrxx; ir++) + // ldos[ir] += pelec->klist->wk[ik] * norm(wfcr[ir]); + // } + + // double* wg_wfc_pointer = &(wk_psi(0, ib_local, 0)); + // BlasConnector::scal(nbasis_local, pelec->klist->wk[ik], wg_wfc_pointer, 1); + // } + + // // C++: dm(iw1,iw2) = psi(ib,iw1).T * wk_psi(ib,iw2) + // #ifdef __MPI + // psiMulPsiMpi(wk_psi, psi, dmk_pointer, ParaV->desc_wfc, ParaV->desc); + // #else + // psiMulPsi(wk_psi, psi, dmk_pointer); + // #endif + } +} + +template class Cal_ldos; // Gamma_only case +template class Cal_ldos>; // multi-k case + +double my_conj(double x) +{ + return x; +} + +std::complex my_conj(const std::complex& z) +{ + return {z.real(), -z.imag()}; +} + #endif } // namespace elecstate diff --git a/source/module_io/cal_ldos.h b/source/module_io/cal_ldos.h index e761b6f200..6eee90a823 100644 --- a/source/module_io/cal_ldos.h +++ b/source/module_io/cal_ldos.h @@ -1,16 +1,29 @@ #ifndef CAL_LDOS_H #define CAL_LDOS_H +#include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/elecstate_pw.h" namespace ModuleIO { +template +class Cal_ldos +{ + public: + Cal_ldos(){}; + ~Cal_ldos(){}; + + static void cal_ldos_pw(const elecstate::ElecStatePW>* pelec, + const psi::Psi>& psi, + const Parallel_Grid& pgrid, + const UnitCell& ucell); -void cal_ldos(const elecstate::ElecStatePW>* pelec, - const psi::Psi>& psi, - const Parallel_Grid& pgrid, - const UnitCell& ucell); + static void cal_ldos_lcao(const elecstate::ElecStateLCAO* pelec, + const psi::Psi& psi, + const Parallel_Grid& pgrid, + const UnitCell& ucell); +}; // namespace Cal_ldos } // namespace ModuleIO #endif // CAL_LDOS_H \ No newline at end of file From dbc9f7d28ed5ff3d3ce255b59d56bfddc04f54e6 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Thu, 3 Apr 2025 21:12:08 +0800 Subject: [PATCH 2/4] Test: add tests for pw ldos --- source/module_esolver/esolver_ks_lcao.cpp | 2 +- source/module_esolver/esolver_ks_pw.cpp | 2 +- source/module_io/cal_ldos.cpp | 3 +- source/module_io/read_input_item_output.cpp | 13 +- .../module_io/read_input_item_postprocess.cpp | 2 +- source/module_io/test/read_input_ptest.cpp | 3 +- source/module_io/test/support/INPUT | 2 +- .../test_serial/read_input_item_test.cpp | 2 +- source/module_parameter/input_parameter.h | 2 +- tests/integrate/101_PW_15_pseudopots/INPUT | 3 + .../101_PW_15_pseudopots/LDOS.cube.ref | 2312 +++++++++++++++++ .../integrate/101_PW_15_pseudopots/result.ref | 7 +- tests/integrate/tools/catch_properties.sh | 11 + 13 files changed, 2351 insertions(+), 13 deletions(-) create mode 100644 tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index a70bf8b352..ec11f4d085 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -421,7 +421,7 @@ void ESolver_KS_LCAO::after_all_runners(UnitCell& ucell) } // out ldos - if (PARAM.inp.out_ldos) + if (PARAM.inp.out_ldos[0]) { ModuleIO::Cal_ldos::cal_ldos_lcao(reinterpret_cast*>(this->pelec), this->psi[0], diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index a656b4e040..9f9ebdcff2 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -853,7 +853,7 @@ void ESolver_KS_PW::after_all_runners(UnitCell& ucell) } // out ldos - if (PARAM.inp.out_ldos) + if (PARAM.inp.out_ldos[0]) { ModuleIO::Cal_ldos>::cal_ldos_pw( reinterpret_cast>*>(this->pelec), diff --git a/source/module_io/cal_ldos.cpp b/source/module_io/cal_ldos.cpp index 92f3d30124..4e8ecd7b3a 100644 --- a/source/module_io/cal_ldos.cpp +++ b/source/module_io/cal_ldos.cpp @@ -43,7 +43,8 @@ void Cal_ldos::cal_ldos_pw(const elecstate::ElecStatePW> fn << PARAM.globalv.global_out_dir << "LDOS_" << PARAM.inp.stm_bias << "eV" << ".cube"; - ModuleIO::write_vdata_palgrid(pgrid, ldos.data(), 0, PARAM.inp.nspin, 0, fn.str(), 0, &ucell, 11, 0); + const int precision = PARAM.inp.out_ldos[1]; + ModuleIO::write_vdata_palgrid(pgrid, ldos.data(), 0, PARAM.inp.nspin, 0, fn.str(), 0, &ucell, precision, 0); } #ifdef __LCAO diff --git a/source/module_io/read_input_item_output.cpp b/source/module_io/read_input_item_output.cpp index e4f7d59d78..a26993ece1 100644 --- a/source/module_io/read_input_item_output.cpp +++ b/source/module_io/read_input_item_output.cpp @@ -145,8 +145,17 @@ void ReadInput::item_output() } { Input_Item item("out_ldos"); - item.annotation = "output local density of states"; - read_sync_bool(input.out_ldos); + item.annotation = "output local density of states, second parameter controls the precision"; + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count != 1 && count != 2) + { + ModuleBase::WARNING_QUIT("ReadInput", "out_ldos should have 1 or 2 values"); + } + para.input.out_ldos[0] = assume_as_boolean(item.str_values[0]); + para.input.out_ldos[1] = (count == 2) ? std::stoi(item.str_values[1]) : 3; + }; + sync_intvec(input.out_ldos, 2, 0); this->add_item(item); } { diff --git a/source/module_io/read_input_item_postprocess.cpp b/source/module_io/read_input_item_postprocess.cpp index fec3cbf7fe..11eb0e7954 100644 --- a/source/module_io/read_input_item_postprocess.cpp +++ b/source/module_io/read_input_item_postprocess.cpp @@ -58,7 +58,7 @@ void ReadInput::item_postprocess() item.annotation = "bias voltage used to calculate ldos"; read_sync_double(input.stm_bias); item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.input.out_ldos && para.input.stm_bias == 0.0) + if (para.input.out_ldos[0] && para.input.stm_bias == 0.0) { ModuleBase::WARNING_QUIT("ReadInput", "a nonzero stm_bias is required for ldos calculation"); } diff --git a/source/module_io/test/read_input_ptest.cpp b/source/module_io/test/read_input_ptest.cpp index f72796268c..ee17de7dcf 100644 --- a/source/module_io/test/read_input_ptest.cpp +++ b/source/module_io/test/read_input_ptest.cpp @@ -201,7 +201,8 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.out_wfc_pw, 0); EXPECT_EQ(param.inp.out_wfc_r, 0); EXPECT_EQ(param.inp.out_dos, 0); - EXPECT_EQ(param.inp.out_ldos, true); + EXPECT_EQ(param.inp.out_ldos[0], 1); + EXPECT_EQ(param.inp.out_ldos[1], 3); EXPECT_EQ(param.inp.out_band[0], 0); EXPECT_EQ(param.inp.out_band[1], 8); EXPECT_EQ(param.inp.out_proj_band, 0); diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT index f168ee2eab..2b70f7c836 100644 --- a/source/module_io/test/support/INPUT +++ b/source/module_io/test/support/INPUT @@ -65,7 +65,7 @@ out_pot 2 #output realspace potential out_wfc_pw 0 #output wave functions out_wfc_r 0 #output wave functions in realspace out_dos 0 #output energy and dos -out_ldos True #output local density of states +out_ldos 1 #output local density of states, second parameter controls the precision out_band 0 #output energy and band structure out_proj_band FaLse #output projected band structure restart_save f #print to disk every step for restart diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/module_io/test_serial/read_input_item_test.cpp index 21d3e3f3c2..bb96a58316 100644 --- a/source/module_io/test_serial/read_input_item_test.cpp +++ b/source/module_io/test_serial/read_input_item_test.cpp @@ -393,7 +393,7 @@ TEST_F(InputTest, Item_test) } { // stm_bias auto it = find_label("stm_bias", readinput.input_lists); - param.input.out_ldos = true; + param.input.out_ldos[0] = 1; param.input.stm_bias = 0.0; testing::internal::CaptureStdout(); diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h index 73d6671bd3..b3b08150c7 100644 --- a/source/module_parameter/input_parameter.h +++ b/source/module_parameter/input_parameter.h @@ -363,7 +363,7 @@ struct Input_para int printe = 0; ///< Print out energy for each band for every printe step, default is scf_nmax std::vector out_band = {0, 8}; ///< band calculation pengfei 2014-10-13 int out_dos = 0; ///< dos calculation. mohan add 20090909 - bool out_ldos = false; ///< ldos calculation + std::vector out_ldos = {0, 3}; ///< ldos calculation bool out_mul = false; ///< qifeng add 2019-9-10 bool out_proj_band = false; ///< projected band structure calculation jiyy add 2022-05-11 std::string out_level = "ie"; ///< control the output information. diff --git a/tests/integrate/101_PW_15_pseudopots/INPUT b/tests/integrate/101_PW_15_pseudopots/INPUT index a2944455c4..0fe9d3b8db 100644 --- a/tests/integrate/101_PW_15_pseudopots/INPUT +++ b/tests/integrate/101_PW_15_pseudopots/INPUT @@ -23,3 +23,6 @@ smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.7 + +out_ldos 1 +stm_bias 2 \ No newline at end of file diff --git a/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref b/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref new file mode 100644 index 0000000000..0a5814755a --- /dev/null +++ b/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref @@ -0,0 +1,2312 @@ +STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x +1 (nspin) +2 0.0 0.0 0.0 +24 0.000000 0.212500 0.212500 +24 0.212500 0.000000 0.212500 +24 0.212500 0.212500 0.000000 + 14 4.000000 0.000000 0.000000 0.000000 + 14 4.000000 2.550000 2.550000 2.550000 + 1.383e-10 8.485e-01 2.965e+00 5.332e+00 6.939e+00 7.337e+00 + 6.718e+00 5.582e+00 4.395e+00 3.421e+00 2.748e+00 2.380e+00 + 2.304e+00 2.510e+00 2.999e+00 3.773e+00 4.821e+00 6.052e+00 + 7.199e+00 7.796e+00 7.324e+00 5.586e+00 3.072e+00 8.651e-01 + 4.823e-01 1.172e+00 2.488e+00 3.939e+00 4.917e+00 5.112e+00 + 4.668e+00 3.974e+00 3.361e+00 2.959e+00 2.762e+00 2.729e+00 + 2.831e+00 3.060e+00 3.435e+00 3.990e+00 4.731e+00 5.523e+00 + 6.028e+00 5.831e+00 4.755e+00 3.104e+00 1.537e+00 5.997e-01 + 1.792e+00 1.869e+00 2.334e+00 2.987e+00 3.422e+00 3.445e+00 + 3.212e+00 3.002e+00 2.960e+00 3.064e+00 3.228e+00 3.381e+00 + 3.487e+00 3.561e+00 3.669e+00 3.895e+00 4.262e+00 4.614e+00 + 4.647e+00 4.166e+00 3.336e+00 2.580e+00 2.154e+00 1.939e+00 + 3.473e+00 2.882e+00 2.612e+00 2.586e+00 2.577e+00 2.538e+00 + 2.613e+00 2.898e+00 3.339e+00 3.802e+00 4.151e+00 4.295e+00 + 4.214e+00 3.984e+00 3.744e+00 3.637e+00 3.710e+00 3.841e+00 + 3.849e+00 3.743e+00 3.754e+00 4.008e+00 4.244e+00 4.066e+00 + 4.826e+00 3.770e+00 3.018e+00 2.579e+00 2.405e+00 2.539e+00 + 3.005e+00 3.712e+00 4.488e+00 5.135e+00 5.469e+00 5.391e+00 + 4.955e+00 4.343e+00 3.782e+00 3.456e+00 3.435e+00 3.653e+00 + 4.027e+00 4.592e+00 5.380e+00 6.145e+00 6.401e+00 5.876e+00 + 5.464e+00 4.287e+00 3.425e+00 2.974e+00 2.988e+00 3.468e+00 + 4.304e+00 5.321e+00 6.291e+00 6.935e+00 7.018e+00 6.510e+00 + 5.621e+00 4.663e+00 3.909e+00 3.536e+00 3.610e+00 4.080e+00 + 4.863e+00 5.881e+00 6.935e+00 7.620e+00 7.548e+00 6.701e+00 + 5.542e+00 4.586e+00 3.986e+00 3.874e+00 4.284e+00 5.131e+00 + 6.265e+00 7.482e+00 8.469e+00 8.851e+00 8.435e+00 7.384e+00 + 6.099e+00 4.950e+00 4.168e+00 3.874e+00 4.090e+00 4.736e+00 + 5.671e+00 6.709e+00 7.563e+00 7.896e+00 7.538e+00 6.636e+00 + 5.449e+00 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6.603e-01 2.182e+00 5.826e+00 9.281e+00 1.092e+01 + 1.059e+01 9.045e+00 7.068e+00 5.165e+00 3.585e+00 2.439e+00 + 1.771e+00 1.591e+00 1.895e+00 2.683e+00 3.945e+00 5.634e+00 + 7.635e+00 9.700e+00 1.132e+01 1.165e+01 9.917e+00 6.266e+00 diff --git a/tests/integrate/101_PW_15_pseudopots/result.ref b/tests/integrate/101_PW_15_pseudopots/result.ref index 1b0b9343b5..4fc203ea87 100644 --- a/tests/integrate/101_PW_15_pseudopots/result.ref +++ b/tests/integrate/101_PW_15_pseudopots/result.ref @@ -1,6 +1,7 @@ -etotref -197.1405644352682 -etotperatomref -98.5702822176 +etotref -197.140564404074 +etotperatomref -98.5702822020 +LDOS.cube_pass 0 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref +totaltimeref 0.27 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index f8d25085b5..3d76e6e37d 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -69,6 +69,7 @@ has_mat_t=$(get_input_key_value "out_mat_t" "INPUT") has_mat_dh=$(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") +has_ldos=$(get_input_key_value "out_ldos" "INPUT") esolver_type=$(get_input_key_value "esolver_type" "INPUT") rdmft=$(get_input_key_value "rdmft" "INPUT") #echo $running_path @@ -375,6 +376,16 @@ if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \ echo "SPIN1_TAU.cube_pass $?" >>$1 fi +#--------------------------------------- +# local density of states +# echo $has_ldos +#--------------------------------------- +if ! test -z "$has_ldos" && [ $has_ldos == 1 ]; then + stm_bias=$(get_input_key_value "stm_bias" "OUT.autotest/INPUT") + python3 ../tools/CompareFile.py LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8 + echo "LDOS.cube_pass $?" >> $1 +fi + #--------------------------------------- # wave functions in real space # echo "$has_wfc_r" ## test out_wfc_r > 0 From 9708a0217f3ac9c73d3d0c1ae24f0e984784bc1f Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Fri, 4 Apr 2025 08:42:01 +0800 Subject: [PATCH 3/4] fix complie bug --- source/module_io/cal_ldos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_io/cal_ldos.cpp b/source/module_io/cal_ldos.cpp index 4e8ecd7b3a..a014dc93df 100644 --- a/source/module_io/cal_ldos.cpp +++ b/source/module_io/cal_ldos.cpp @@ -115,9 +115,6 @@ void Cal_ldos::cal_ldos_lcao(const elecstate::ElecStateLCAO* pelec, } } -template class Cal_ldos; // Gamma_only case -template class Cal_ldos>; // multi-k case - double my_conj(double x) { return x; @@ -129,4 +126,7 @@ std::complex my_conj(const std::complex& z) } #endif + +template class Cal_ldos; // Gamma_only case +template class Cal_ldos>; // multi-k case } // namespace elecstate From d73d14b495aa1d1fcf744fd8a90ce37cc61d6e6d Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Fri, 4 Apr 2025 23:13:09 +0800 Subject: [PATCH 4/4] reduce size of LDOS.cube.ref --- .../101_PW_15_pseudopots/LDOS.cube.ref | 2474 ++--------------- tests/integrate/101_PW_15_pseudopots/STRU | 2 +- .../integrate/101_PW_15_pseudopots/result.ref | 6 +- 3 files changed, 170 insertions(+), 2312 deletions(-) diff --git a/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref b/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref index 0a5814755a..14debf4b5f 100644 --- a/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref +++ b/tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref @@ -1,2312 +1,170 @@ STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 (nspin) 2 0.0 0.0 0.0 -24 0.000000 0.212500 0.212500 -24 0.212500 0.000000 0.212500 -24 0.212500 0.212500 0.000000 +9 0.000000 0.277778 0.277778 +9 0.277778 0.000000 0.277778 +9 0.277778 0.277778 0.000000 14 4.000000 0.000000 0.000000 0.000000 - 14 4.000000 2.550000 2.550000 2.550000 - 1.383e-10 8.485e-01 2.965e+00 5.332e+00 6.939e+00 7.337e+00 - 6.718e+00 5.582e+00 4.395e+00 3.421e+00 2.748e+00 2.380e+00 - 2.304e+00 2.510e+00 2.999e+00 3.773e+00 4.821e+00 6.052e+00 - 7.199e+00 7.796e+00 7.324e+00 5.586e+00 3.072e+00 8.651e-01 - 4.823e-01 1.172e+00 2.488e+00 3.939e+00 4.917e+00 5.112e+00 - 4.668e+00 3.974e+00 3.361e+00 2.959e+00 2.762e+00 2.729e+00 - 2.831e+00 3.060e+00 3.435e+00 3.990e+00 4.731e+00 5.523e+00 - 6.028e+00 5.831e+00 4.755e+00 3.104e+00 1.537e+00 5.997e-01 - 1.792e+00 1.869e+00 2.334e+00 2.987e+00 3.422e+00 3.445e+00 - 3.212e+00 3.002e+00 2.960e+00 3.064e+00 3.228e+00 3.381e+00 - 3.487e+00 3.561e+00 3.669e+00 3.895e+00 4.262e+00 4.614e+00 - 4.647e+00 4.166e+00 3.336e+00 2.580e+00 2.154e+00 1.939e+00 - 3.473e+00 2.882e+00 2.612e+00 2.586e+00 2.577e+00 2.538e+00 - 2.613e+00 2.898e+00 3.339e+00 3.802e+00 4.151e+00 4.295e+00 - 4.214e+00 3.984e+00 3.744e+00 3.637e+00 3.710e+00 3.841e+00 - 3.849e+00 3.743e+00 3.754e+00 4.008e+00 4.244e+00 4.066e+00 - 4.826e+00 3.770e+00 3.018e+00 2.579e+00 2.405e+00 2.539e+00 - 3.005e+00 3.712e+00 4.488e+00 5.135e+00 5.469e+00 5.391e+00 - 4.955e+00 4.343e+00 3.782e+00 3.456e+00 3.435e+00 3.653e+00 - 4.027e+00 4.592e+00 5.380e+00 6.145e+00 6.401e+00 5.876e+00 - 5.464e+00 4.287e+00 3.425e+00 2.974e+00 2.988e+00 3.468e+00 - 4.304e+00 5.321e+00 6.291e+00 6.935e+00 7.018e+00 6.510e+00 - 5.621e+00 4.663e+00 3.909e+00 3.536e+00 3.610e+00 4.080e+00 - 4.863e+00 5.881e+00 6.935e+00 7.620e+00 7.548e+00 6.701e+00 - 5.542e+00 4.586e+00 3.986e+00 3.874e+00 4.284e+00 5.131e+00 - 6.265e+00 7.482e+00 8.469e+00 8.851e+00 8.435e+00 7.384e+00 - 6.099e+00 4.950e+00 4.168e+00 3.874e+00 4.090e+00 4.736e+00 - 5.671e+00 6.709e+00 7.563e+00 7.896e+00 7.538e+00 6.636e+00 - 5.449e+00 4.953e+00 4.850e+00 5.225e+00 6.039e+00 7.179e+00 - 8.491e+00 9.707e+00 1.041e+01 1.025e+01 9.233e+00 7.764e+00 - 6.311e+00 5.172e+00 4.477e+00 4.276e+00 4.543e+00 5.159e+00 - 5.953e+00 6.718e+00 7.217e+00 7.264e+00 6.852e+00 6.161e+00 - 5.461e+00 5.519e+00 5.952e+00 6.763e+00 7.863e+00 9.122e+00 - 1.035e+01 1.120e+01 1.132e+01 1.054e+01 9.149e+00 7.602e+00 - 6.255e+00 5.259e+00 4.670e+00 4.495e+00 4.680e+00 5.103e+00 - 5.614e+00 6.057e+00 6.290e+00 6.249e+00 5.993e+00 5.672e+00 - 5.635e+00 6.204e+00 7.062e+00 8.132e+00 9.277e+00 1.033e+01 - 1.108e+01 1.129e+01 1.079e+01 9.704e+00 8.362e+00 7.064e+00 - 5.969e+00 5.138e+00 4.605e+00 4.372e+00 4.389e+00 4.569e+00 - 4.814e+00 5.034e+00 5.164e+00 5.207e+00 5.230e+00 5.338e+00 - 5.905e+00 6.843e+00 7.913e+00 8.963e+00 9.812e+00 1.031e+01 - 1.036e+01 9.958e+00 9.199e+00 8.256e+00 7.281e+00 6.349e+00 - 5.499e+00 4.778e+00 4.235e+00 3.891e+00 3.728e+00 3.708e+00 - 3.783e+00 3.912e+00 4.079e+00 4.310e+00 4.657e+00 5.175e+00 - 6.186e+00 7.282e+00 8.284e+00 8.989e+00 9.250e+00 9.053e+00 - 8.536e+00 7.907e+00 7.316e+00 6.782e+00 6.233e+00 5.607e+00 - 4.915e+00 4.228e+00 3.626e+00 3.164e+00 2.864e+00 2.726e+00 - 2.737e+00 2.887e+00 3.183e+00 3.648e+00 4.305e+00 5.162e+00 - 6.412e+00 7.418e+00 8.067e+00 8.192e+00 7.788e+00 7.066e+00 - 6.354e+00 5.899e+00 5.714e+00 5.616e+00 5.395e+00 4.949e+00 - 4.310e+00 3.588e+00 2.907e+00 2.357e+00 1.985e+00 1.812e+00 - 1.846e+00 2.097e+00 2.570e+00 3.271e+00 4.187e+00 5.272e+00 - 6.548e+00 7.232e+00 7.327e+00 6.805e+00 5.881e+00 4.960e+00 - 4.420e+00 4.383e+00 4.657e+00 4.907e+00 4.869e+00 4.460e+00 - 3.767e+00 2.961e+00 2.208e+00 1.612e+00 1.226e+00 1.083e+00 - 1.210e+00 1.612e+00 2.279e+00 3.188e+00 4.294e+00 5.482e+00 - 6.601e+00 6.790e+00 6.255e+00 5.175e+00 3.987e+00 3.197e+00 - 3.095e+00 3.582e+00 4.265e+00 4.715e+00 4.681e+00 4.157e+00 - 3.323e+00 2.413e+00 1.607e+00 9.995e-01 6.460e-01 5.921e-01 - 8.616e-01 1.442e+00 2.298e+00 3.388e+00 4.617e+00 5.786e+00 - 6.612e+00 6.218e+00 5.089e+00 3.637e+00 2.476e+00 2.107e+00 - 2.613e+00 3.622e+00 4.565e+00 4.997e+00 4.765e+00 3.999e+00 - 2.979e+00 1.968e+00 1.128e+00 5.429e-01 2.703e-01 3.548e-01 - 7.997e-01 1.570e+00 2.620e+00 3.875e+00 5.164e+00 6.190e+00 - 6.644e+00 5.656e+00 4.038e+00 2.443e+00 1.610e+00 1.908e+00 - 3.092e+00 4.489e+00 5.437e+00 5.596e+00 4.999e+00 3.926e+00 - 2.716e+00 1.621e+00 7.779e-01 2.596e-01 1.190e-01 3.794e-01 - 1.022e+00 2.004e+00 3.265e+00 4.668e+00 5.941e+00 6.709e+00 - 6.752e+00 5.173e+00 3.176e+00 1.693e+00 1.503e+00 2.663e+00 - 4.469e+00 5.993e+00 6.639e+00 6.308e+00 5.256e+00 3.871e+00 - 2.498e+00 1.360e+00 5.651e-01 1.711e-01 2.063e-01 6.711e-01 - 1.541e+00 2.772e+00 4.258e+00 5.768e+00 6.938e+00 7.360e+00 - 6.879e+00 4.657e+00 2.412e+00 1.384e+00 2.196e+00 4.318e+00 - 6.527e+00 7.816e+00 7.868e+00 6.915e+00 5.401e+00 3.754e+00 - 2.287e+00 1.178e+00 5.022e-01 2.853e-01 5.305e-01 1.233e+00 - 2.373e+00 3.880e+00 5.572e+00 7.129e+00 8.125e+00 8.123e+00 - 6.738e+00 3.847e+00 1.680e+00 1.634e+00 3.756e+00 6.696e+00 - 8.869e+00 9.514e+00 8.774e+00 7.192e+00 5.307e+00 3.517e+00 - 2.070e+00 1.085e+00 5.944e-01 5.940e-01 1.081e+00 2.059e+00 - 3.493e+00 5.261e+00 7.110e+00 8.656e+00 9.397e+00 8.815e+00 - 5.895e+00 2.634e+00 1.224e+00 2.692e+00 6.064e+00 9.269e+00 - 1.082e+01 1.053e+01 9.015e+00 6.976e+00 4.926e+00 3.172e+00 - 1.878e+00 1.102e+00 8.426e-01 1.087e+00 1.842e+00 3.102e+00 - 4.800e+00 6.764e+00 8.695e+00 1.013e+01 1.041e+01 8.956e+00 - 4.177e+00 1.370e+00 1.464e+00 4.459e+00 8.382e+00 1.105e+01 - 1.160e+01 1.045e+01 8.455e+00 6.285e+00 4.333e+00 2.797e+00 - 1.765e+00 1.252e+00 1.248e+00 1.747e+00 2.755e+00 4.243e+00 - 6.107e+00 8.146e+00 1.000e+01 1.105e+01 1.050e+01 7.934e+00 - 2.088e+00 6.596e-01 2.343e+00 6.040e+00 9.516e+00 1.118e+01 - 1.086e+01 9.293e+00 7.266e+00 5.306e+00 3.675e+00 2.486e+00 - 1.777e+00 1.548e+00 1.792e+00 2.509e+00 3.688e+00 5.275e+00 - 7.144e+00 9.043e+00 1.048e+01 1.070e+01 9.013e+00 5.608e+00 - 5.285e-01 6.293e-01 3.050e+00 6.353e+00 8.839e+00 9.656e+00 - 8.986e+00 7.494e+00 5.798e+00 4.277e+00 3.099e+00 2.320e+00 - 1.949e+00 1.982e+00 2.413e+00 3.240e+00 4.441e+00 5.950e+00 - 7.594e+00 9.005e+00 9.578e+00 8.660e+00 6.099e+00 2.810e+00 - 6.806e-01 1.608e+00 3.071e+00 4.574e+00 5.521e+00 5.630e+00 - 5.076e+00 4.272e+00 3.557e+00 3.064e+00 2.783e+00 2.668e+00 - 2.692e+00 2.845e+00 3.146e+00 3.625e+00 4.279e+00 4.974e+00 - 5.382e+00 5.117e+00 4.044e+00 2.503e+00 1.155e+00 5.058e-01 - 7.673e-01 1.146e+00 1.922e+00 2.836e+00 3.435e+00 3.509e+00 - 3.245e+00 2.966e+00 2.847e+00 2.871e+00 2.956e+00 3.031e+00 - 3.067e+00 3.077e+00 3.119e+00 3.271e+00 3.541e+00 3.756e+00 - 3.602e+00 2.906e+00 1.896e+00 1.066e+00 7.001e-01 6.603e-01 - 1.308e+00 1.140e+00 1.336e+00 1.716e+00 1.967e+00 2.034e+00 - 2.113e+00 2.357e+00 2.742e+00 3.141e+00 3.424e+00 3.507e+00 - 3.378e+00 3.102e+00 2.807e+00 2.624e+00 2.572e+00 2.491e+00 - 2.181e+00 1.700e+00 1.380e+00 1.434e+00 1.639e+00 1.601e+00 - 2.260e+00 1.632e+00 1.321e+00 1.231e+00 1.253e+00 1.451e+00 - 1.910e+00 2.579e+00 3.303e+00 3.895e+00 4.183e+00 4.079e+00 - 3.631e+00 3.007e+00 2.415e+00 2.020e+00 1.858e+00 1.823e+00 - 1.837e+00 2.016e+00 2.492e+00 3.086e+00 3.339e+00 2.984e+00 - 3.171e+00 2.258e+00 1.639e+00 1.346e+00 1.418e+00 1.884e+00 - 2.670e+00 3.624e+00 4.538e+00 5.147e+00 5.227e+00 4.743e+00 - 3.891e+00 2.965e+00 2.220e+00 1.812e+00 1.779e+00 2.057e+00 - 2.593e+00 3.381e+00 4.284e+00 4.916e+00 4.892e+00 4.188e+00 - 3.766e+00 2.855e+00 2.280e+00 2.151e+00 2.501e+00 3.253e+00 - 4.285e+00 5.434e+00 6.402e+00 6.806e+00 6.432e+00 5.434e+00 - 4.215e+00 3.142e+00 2.421e+00 2.151e+00 2.349e+00 2.941e+00 - 3.816e+00 4.819e+00 5.672e+00 6.024e+00 5.691e+00 4.819e+00 - 4.167e+00 3.574e+00 3.376e+00 3.644e+00 4.325e+00 5.324e+00 - 6.549e+00 7.775e+00 8.551e+00 8.449e+00 7.452e+00 6.002e+00 - 4.617e+00 3.586e+00 2.996e+00 2.877e+00 3.214e+00 3.900e+00 - 4.769e+00 5.606e+00 6.153e+00 6.206e+00 5.749e+00 4.976e+00 - 4.638e+00 4.577e+00 4.903e+00 5.590e+00 6.547e+00 7.709e+00 - 8.959e+00 9.947e+00 1.017e+01 9.386e+00 7.911e+00 6.332e+00 - 5.052e+00 4.177e+00 3.702e+00 3.628e+00 3.919e+00 4.457e+00 - 5.075e+00 5.594e+00 5.852e+00 5.777e+00 5.430e+00 4.983e+00 - 5.297e+00 5.807e+00 6.604e+00 7.590e+00 8.658e+00 9.721e+00 - 1.060e+01 1.094e+01 1.045e+01 9.237e+00 7.759e+00 6.436e+00 - 5.414e+00 4.679e+00 4.225e+00 4.065e+00 4.165e+00 4.432e+00 - 4.750e+00 5.009e+00 5.135e+00 5.129e+00 5.069e+00 5.081e+00 - 6.066e+00 7.030e+00 8.113e+00 9.149e+00 9.989e+00 1.052e+01 - 1.064e+01 1.024e+01 9.381e+00 8.303e+00 7.264e+00 6.357e+00 - 5.561e+00 4.876e+00 4.349e+00 4.023e+00 3.890e+00 3.905e+00 - 4.009e+00 4.148e+00 4.305e+00 4.509e+00 4.825e+00 5.327e+00 - 6.784e+00 7.981e+00 9.053e+00 9.772e+00 9.989e+00 9.713e+00 - 9.101e+00 8.376e+00 7.721e+00 7.185e+00 6.681e+00 6.096e+00 - 5.406e+00 4.685e+00 4.038e+00 3.539e+00 3.221e+00 3.080e+00 - 3.095e+00 3.250e+00 3.552e+00 4.035e+00 4.734e+00 5.663e+00 - 7.299e+00 8.437e+00 9.150e+00 9.223e+00 8.651e+00 7.708e+00 - 6.828e+00 6.331e+00 6.224e+00 6.247e+00 6.109e+00 5.671e+00 - 4.980e+00 4.175e+00 3.408e+00 2.789e+00 2.375e+00 2.185e+00 - 2.220e+00 2.485e+00 2.995e+00 3.765e+00 4.788e+00 6.010e+00 - 7.510e+00 8.290e+00 8.376e+00 7.700e+00 6.516e+00 5.352e+00 - 4.715e+00 4.754e+00 5.196e+00 5.587e+00 5.603e+00 5.167e+00 - 4.397e+00 3.494e+00 2.645e+00 1.976e+00 1.550e+00 1.397e+00 - 1.531e+00 1.963e+00 2.696e+00 3.712e+00 4.957e+00 6.300e+00 - 7.397e+00 7.601e+00 6.969e+00 5.682e+00 4.253e+00 3.312e+00 - 3.219e+00 3.841e+00 4.685e+00 5.241e+00 5.236e+00 4.681e+00 - 3.779e+00 2.786e+00 1.904e+00 1.246e+00 8.695e-01 8.143e-01 - 1.101e+00 1.724e+00 2.660e+00 3.860e+00 5.212e+00 6.497e+00 - 7.028e+00 6.563e+00 5.290e+00 3.660e+00 2.356e+00 1.941e+00 - 2.507e+00 3.639e+00 4.709e+00 5.230e+00 5.035e+00 4.264e+00 - 3.209e+00 2.153e+00 1.275e+00 6.671e-01 3.872e-01 4.779e-01 - 9.451e-01 1.758e+00 2.869e+00 4.193e+00 5.546e+00 6.612e+00 - 6.533e+00 5.423e+00 3.691e+00 2.020e+00 1.151e+00 1.451e+00 - 2.681e+00 4.170e+00 5.234e+00 5.498e+00 4.969e+00 3.930e+00 - 2.733e+00 1.641e+00 7.956e-01 2.737e-01 1.335e-01 4.024e-01 - 1.060e+00 2.057e+00 3.327e+00 4.728e+00 5.980e+00 6.694e+00 - 6.055e+00 4.396e+00 2.418e+00 9.966e-01 8.253e-01 1.950e+00 - 3.740e+00 5.331e+00 6.109e+00 5.917e+00 4.974e+00 3.671e+00 - 2.361e+00 1.263e+00 4.853e-01 9.366e-02 1.294e-01 5.934e-01 - 1.449e+00 2.640e+00 4.061e+00 5.484e+00 6.538e+00 6.811e+00 - 5.668e+00 3.542e+00 1.523e+00 6.512e-01 1.418e+00 3.381e+00 - 5.503e+00 6.867e+00 7.098e+00 6.333e+00 4.975e+00 3.452e+00 - 2.076e+00 1.019e+00 3.616e-01 1.436e-01 3.789e-01 1.052e+00 - 2.127e+00 3.526e+00 5.075e+00 6.453e+00 7.229e+00 7.013e+00 - 5.247e+00 2.723e+00 9.430e-01 9.941e-01 2.891e+00 5.545e+00 - 7.633e+00 8.424e+00 7.931e+00 6.581e+00 4.876e+00 3.218e+00 - 1.857e+00 9.135e-01 4.305e-01 4.168e-01 8.685e-01 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8.557e-01 3.092e-09 diff --git a/tests/integrate/101_PW_15_pseudopots/STRU b/tests/integrate/101_PW_15_pseudopots/STRU index 0041740d12..c374e6fc02 100644 --- a/tests/integrate/101_PW_15_pseudopots/STRU +++ b/tests/integrate/101_PW_15_pseudopots/STRU @@ -2,7 +2,7 @@ ATOMIC_SPECIES Si 14 Si_ONCV_PBE-1.0.upf upf201 LATTICE_CONSTANT -10.2 // add lattice constant +5 // add lattice constant LATTICE_VECTORS 0.0 0.5 0.5 diff --git a/tests/integrate/101_PW_15_pseudopots/result.ref b/tests/integrate/101_PW_15_pseudopots/result.ref index 4fc203ea87..60735dc192 100644 --- a/tests/integrate/101_PW_15_pseudopots/result.ref +++ b/tests/integrate/101_PW_15_pseudopots/result.ref @@ -1,7 +1,7 @@ -etotref -197.140564404074 -etotperatomref -98.5702822020 +etotref 13.59535887413501 +etotperatomref 6.7976794371 LDOS.cube_pass 0 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.27 +totaltimeref 0.19