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Searched defs:integralInfo (Results 1 – 25 of 47) sorted by relevance

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/dports/science/ergo/ergo-3.8/source/integrals/
H A Dintegrals_2el_layer.cc53 const IntegralInfo & integralInfo, in compute_2e_matrix_exchange()
74 const IntegralInfo & integralInfo, in compute_2e_matrix_coulomb()
H A Dintegrals_2el_explicit.cc80 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()
H A Dintegrals_1el_single.cc57 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()
H A Dintegrals_2el_single.cc56 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info_h()
128 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info()
H A Dbasis_func_extent.cc53 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()
H A Dintegrals_2el_J.cc303 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()
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H A Dintegrals_2el_J_mm_utils.cc44 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()
H A Dintegrals_1el.cc59 compute_h_core_matrix_full(const IntegralInfo& integralInfo, in compute_h_core_matrix_full()
H A Dintegrals_2el_utils.cc126 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()
H A Dbasis_func_pair_list.cc56 const IntegralInfo & integralInfo, in get_maxLimitingFactor()
120 const IntegralInfo & integralInfo, in get_basis_func_pair_list_2el()
/dports/science/ergo/ergo-3.8/source/test/
H A Dgradient_test.cc67 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
H A Dvmat_test.cc69 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
H A Dexplicit_integral_test.cc43 int try_integral_diffs(const IntegralInfo & integralInfo, ergo_real h) { in try_integral_diffs()
155 IntegralInfo integralInfo(true); in main() local
H A Dboys_function_test.cc56 static ergo_real BoysFuncAccurate(int n, ergo_real x, const IntegralInfo & integralInfo) { in BoysFuncAccurate()
84 IntegralInfo integralInfo(true); in main() local
H A Djmat_extrapolate_test.cc57 const IntegralInfo & integralInfo; member in Jworkertest
106 IntegralInfo integralInfo(true); in main() local
H A Dtmat_test.cc45 IntegralInfo integralInfo(true); in main() local
H A Dmany_h_atoms_test.cc75 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
H A Dnaive_response_test.cc85 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
/dports/science/ergo/ergo-3.8/source/basisset/
H A Dbasisinfo.cc239 (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()
/dports/science/ergo/ergo-3.8/source/utilities/
H A Dintegral_matrix_wrappers.cc87 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()
H A Ddensity_projection.cc63 const IntegralInfo* integralInfo, in load_density_and_project_full()
126 const IntegralInfo* integralInfo, in load_density_and_project_sparse()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dxc_matrix_sparse.cc75 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()
/dports/science/ergo/ergo-3.8/source/scf/
H A Dscf_utils.cc133 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()
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H A DSCF_general.h82 const IntegralInfo& integralInfo; variable
/dports/science/ergo/ergo-3.8/source/
H A Dbin2m.cc72 IntegralInfo integralInfo(true); in main() local

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