/dports/science/ergo/ergo-3.8/source/integrals/ |
H A D | integrals_2el_layer.cc | 53 const IntegralInfo & integralInfo, in compute_2e_matrix_exchange() 74 const IntegralInfo & integralInfo, in compute_2e_matrix_coulomb()
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H A D | integrals_2el_explicit.cc | 80 const IntegralInfo & integralInfo) { in do_2e_integral() 101 const IntegralInfo & integralInfo) in do_2e_integral_general() 166 const IntegralInfo & integralInfo, in compute_2e_matrix_simple() 205 const IntegralInfo & integralInfo, in compute_J_and_K_integraldriven() 324 const IntegralInfo & integralInfo, in compute_2e_matrix_list_explicit()
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H A D | integrals_1el_single.cc | 57 const IntegralInfo & integralInfo) in do_1e_repulsion_integral_using_symb_info_h() 116 const IntegralInfo & integralInfo) { in do_1e_repulsion_integral_derivatives_using_symb_info() 192 const IntegralInfo & integralInfo) in do_1e_repulsion_integral_using_symb_info()
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H A D | integrals_2el_single.cc | 56 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info_h() 128 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info()
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H A D | basis_func_extent.cc | 53 get_M(const IntegralInfo & integralInfo, in get_M() 125 compute_extent_for_all_basis_funcs_2el(const IntegralInfo & integralInfo, in compute_extent_for_all_basis_funcs_2el()
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H A D | integrals_2el_J.cc | 303 const IntegralInfo & integralInfo, in get_list_of_labeled_distrs_maxLimitingFactor_linear() 347 const IntegralInfo & integralInfo, in get_list_of_labeled_distrs_linear() 611 const IntegralInfo & integralInfo, in execute_joblist_J_std_serial() 656 const IntegralInfo* integralInfo; member 718 const IntegralInfo & integralInfo, in execute_joblist_J_std_threaded() 1017 const IntegralInfo& integralInfo, in execute_joblist_J_fmm_shared() 1111 execute_joblist_J_fmm_serial(const IntegralInfo& integralInfo, in execute_joblist_J_fmm_serial() 1137 const IntegralInfo* integralInfo; member 1261 const IntegralInfo & integralInfo, in compute_J_by_boxes_linear() 1729 const IntegralInfo & integralInfo, in compute_J_by_boxes() [all …]
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H A D | integrals_2el_J_mm_utils.cc | 44 check_if_multipoles_can_be_used(const IntegralInfo & integralInfo, in check_if_multipoles_can_be_used() 120 create_list_of_multipoles_for_box(const IntegralInfo& integralInfo, in create_list_of_multipoles_for_box()
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H A D | integrals_1el.cc | 59 compute_h_core_matrix_full(const IntegralInfo& integralInfo, in compute_h_core_matrix_full()
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H A D | integrals_2el_utils.cc | 126 allocate_buffers_needed_by_integral_code(const IntegralInfo & integralInfo, in allocate_buffers_needed_by_integral_code() 177 const IntegralInfo & integralInfo, in get_related_integrals_h() 270 const IntegralInfo & integralInfo, in get_list_of_labeled_distrs_maxLimitingFactor() 370 const IntegralInfo & integralInfo, in get_list_of_labeled_distrs()
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H A D | basis_func_pair_list.cc | 56 const IntegralInfo & integralInfo, in get_maxLimitingFactor() 120 const IntegralInfo & integralInfo, in get_basis_func_pair_list_2el()
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/dports/science/ergo/ergo-3.8/source/test/ |
H A D | gradient_test.cc | 67 static ergo_real get_nucl_energy_for_given_mol_and_dens(const IntegralInfo& integralInfo, in get_nucl_energy_for_given_mol_and_dens() 85 static int get_gradient_using_finite_differences(const IntegralInfo& integralInfo, in get_gradient_using_finite_differences() 126 static int get_gradient_using_explicit_integrals(const IntegralInfo& integralInfo, in get_gradient_using_explicit_integrals() 166 test_gradient_by_explicit_comparison(const IntegralInfo & integralInfo) in test_gradient_by_explicit_comparison() 333 IntegralInfo integralInfo(true); in main() local
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H A D | vmat_test.cc | 69 test_S_V_comparison(const IntegralInfo & integralInfo) in test_S_V_comparison() 157 test_V_by_explicit_comparison(const IntegralInfo & integralInfo) in test_V_by_explicit_comparison() 322 test_V_by_explicit_comparison_tight(const IntegralInfo & integralInfo) in test_V_by_explicit_comparison_tight() 424 IntegralInfo integralInfo(true); in main() local
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H A D | explicit_integral_test.cc | 43 int try_integral_diffs(const IntegralInfo & integralInfo, ergo_real h) { in try_integral_diffs() 155 IntegralInfo integralInfo(true); in main() local
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H A D | boys_function_test.cc | 56 static ergo_real BoysFuncAccurate(int n, ergo_real x, const IntegralInfo & integralInfo) { in BoysFuncAccurate() 84 IntegralInfo integralInfo(true); in main() local
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H A D | jmat_extrapolate_test.cc | 57 const IntegralInfo & integralInfo; member in Jworkertest 106 IntegralInfo integralInfo(true); in main() local
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H A D | tmat_test.cc | 45 IntegralInfo integralInfo(true); in main() local
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H A D | many_h_atoms_test.cc | 75 const IntegralInfo & integralInfo, in get_HML_J() 92 const IntegralInfo & integralInfo, in get_HML_K() 113 const IntegralInfo & integralInfo, in get_HML_G_matrix() 180 IntegralInfo integralInfo(true); in get_energy() local
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H A D | naive_response_test.cc | 85 const IntegralInfo & integralInfo, in get_HML_J() 102 const IntegralInfo & integralInfo, in get_HML_K() 123 const IntegralInfo & integralInfo, in get_HML_G_matrix() 223 const IntegralInfo & integralInfo, in do_HF_HML() 360 IntegralInfo integralInfo(true); in main() local
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/dports/science/ergo/ergo-3.8/source/basisset/ |
H A D | basisinfo.cc | 239 (const IntegralInfo& integralInfo, BasisFuncStruct* basisFunc, int use_6_d_funcs) in computeIntegralOfSquareOfBasisFunc() 277 SquareFuncIntegrator::getShellFactor(const IntegralInfo& integralInfo, in getShellFactor() 364 setup_shells_multi_basis(const IntegralInfo& integralInfo, in setup_shells_multi_basis() 434 const IntegralInfo & integralInfo, in addBasisfuncsForPoint() 479 const IntegralInfo& integralInfo, in addBasisfuncsForAtomList() 583 const IntegralInfo& integralInfo, in addBasisfuncsForMolecule() 656 const IntegralInfo & integralInfo, in getNoOfBasisFuncsForAtomType() 715 int BasisInfoStruct::normalizeShells(const IntegralInfo& integralInfo) in normalizeShells() 831 int BasisInfoStruct::getSimplePrimitivesAll(const IntegralInfo& integralInfo) in getSimplePrimitivesAll()
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/dports/science/ergo/ergo-3.8/source/utilities/ |
H A D | integral_matrix_wrappers.cc | 87 const IntegralInfo& integralInfo, in compute_V_sparse() 169 const IntegralInfo& integralInfo, in compute_V_sparse_hierarchical() 238 const IntegralInfo& integralInfo, in compute_gradient_of_nucl_and_trDV() 304 get_electron_nuclear_attraction_energy(const IntegralInfo& integralInfo, in get_electron_nuclear_attraction_energy() 332 const IntegralInfo& integralInfo, in compute_T_sparse_linear() 597 const IntegralInfo& integralInfo, in compute_J_by_boxes_sparse() 795 const IntegralInfo& integralInfo, in compute_K_by_boxes_sparse() 893 const IntegralInfo& integralInfo, in compute_K_by_boxes_sparse_nosymm()
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H A D | density_projection.cc | 63 const IntegralInfo* integralInfo, in load_density_and_project_full() 126 const IntegralInfo* integralInfo, in load_density_and_project_sparse()
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/dports/science/ergo/ergo-3.8/source/dft/ |
H A D | xc_matrix_sparse.cc | 75 const IntegralInfo& integralInfo; member in XCEvaluator 274 getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo, in getXC_mt() 330 getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo, in getXC_seq() 418 getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo, in getUXC_seq()
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/dports/science/ergo/ergo-3.8/source/scf/ |
H A D | scf_utils.cc | 133 const IntegralInfo & integralInfo; member in Jworker 159 const IntegralInfo & integralInfo, in do_acc_scan_J() 206 const IntegralInfo & integralInfo; member in Kworker 236 const IntegralInfo & integralInfo, in do_acc_scan_K() 288 const IntegralInfo & integralInfo; member in Vxc_worker 321 const IntegralInfo & integralInfo, in do_acc_scan_Vxc() 1018 const IntegralInfo& integralInfo, in get_2e_matrix_and_energy_simple_HF_sparse() 1081 const IntegralInfo& integralInfo, in get_2e_matrices_and_energy_simple_HF_sparse_unrestricted() 1164 const IntegralInfo& integralInfo, in get_2e_matrix_and_energy_simple_sparse() 1533 const IntegralInfo& integralInfo, in get_2e_matrix_and_energy_sparse() [all …]
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H A D | SCF_general.h | 82 const IntegralInfo& integralInfo; variable
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/dports/science/ergo/ergo-3.8/source/ |
H A D | bin2m.cc | 72 IntegralInfo integralInfo(true); in main() local
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