| /dports/science/ergo/ergo-3.8/source/integrals/ |
| H A D | integrals_1el_single.cc | 57 const IntegralInfo & integralInfo) in do_1e_repulsion_integral_using_symb_info_h() argument
74 int noOfMonomials_1 = integralInfo.monomial_info.no_of_monomials_list[n1]; in do_1e_repulsion_integral_using_symb_info_h()
75 int noOfMonomials_2 = integralInfo.monomial_info.no_of_monomials_list[n2]; in do_1e_repulsion_integral_using_symb_info_h()
88 get_related_integrals_hermite(integralInfo, in do_1e_repulsion_integral_using_symb_info_h()
99 integralInfo.multiply_by_hermite_conversion_matrix_from_right(n1, in do_1e_repulsion_integral_using_symb_info_h()
116 const IntegralInfo & integralInfo) { in do_1e_repulsion_integral_derivatives_using_symb_info() argument
132 int noOfMonomials_1 = integralInfo.monomial_info.no_of_monomials_list[n1]; in do_1e_repulsion_integral_derivatives_using_symb_info()
133 int noOfMonomials_2 = integralInfo.monomial_info.no_of_monomials_list[n2]; in do_1e_repulsion_integral_derivatives_using_symb_info()
145 get_related_integrals_hermite(integralInfo, in do_1e_repulsion_integral_derivatives_using_symb_info()
192 const IntegralInfo & integralInfo) in do_1e_repulsion_integral_using_symb_info() argument
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| H A D | integrals_2el_single.cc | 56 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info_h() argument
79 int noOfMonomials_1 = integralInfo.monomial_info.no_of_monomials_list[n1]; in do_2e_integral_using_symb_info_h()
80 int noOfMonomials_2 = integralInfo.monomial_info.no_of_monomials_list[n2]; in do_2e_integral_using_symb_info_h()
92 get_related_integrals_hermite(integralInfo, in do_2e_integral_using_symb_info_h()
103 integralInfo.multiply_by_hermite_conversion_matrix_from_right(n1, in do_2e_integral_using_symb_info_h()
109 integralInfo.multiply_by_hermite_conversion_matrix_from_left(n1, in do_2e_integral_using_symb_info_h()
115 int monomialIndex1 = integralInfo.monomial_info.monomial_index_list[n1x][n1y][n1z]; in do_2e_integral_using_symb_info_h()
116 int monomialIndex2 = integralInfo.monomial_info.monomial_index_list[n2x][n2y][n2z]; in do_2e_integral_using_symb_info_h()
128 const IntegralInfo & integralInfo) in do_2e_integral_using_symb_info() argument
130 return do_2e_integral_using_symb_info_h(CAM_params, psi1, psi2, integralInfo); in do_2e_integral_using_symb_info()
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| H A D | integrals_2el_explicit.cc | 80 const IntegralInfo & integralInfo) { in do_2e_integral() argument
89 integralInfo); in do_2e_integral()
101 const IntegralInfo & integralInfo) in do_2e_integral_general() argument
145 …Integral = do_2e_integral_using_symb_info(CAM_params_not_used, prim_psi1, prim_psi2, integralInfo); in do_2e_integral_general()
166 const IntegralInfo & integralInfo, in compute_2e_matrix_simple() argument
185 munusila = do_2e_integral(mu, nu, sigma, lambda, basisInfo, integralInfo); in compute_2e_matrix_simple()
186 mulasinu = do_2e_integral(mu, lambda, sigma, nu, basisInfo, integralInfo); in compute_2e_matrix_simple()
205 const IntegralInfo & integralInfo, in compute_J_and_K_integraldriven() argument
230 ergo_real integralValue = do_2e_integral(a, b, c, d, basisInfo, integralInfo); in compute_J_and_K_integraldriven()
324 const IntegralInfo & integralInfo, in compute_2e_matrix_list_explicit() argument
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| H A D | integrals_2el_J.cc | 656 const IntegralInfo* integralInfo; member
735 threadParamsList[i]->integralInfo = &integralInfo; in execute_joblist_J_std_threaded()
1188 threadData[th].integralInfo = &integralInfo; in execute_joblist_J_fmm_thread()
1285 integralInfo, in compute_J_by_boxes_linear()
1297 integralInfo, in compute_J_by_boxes_linear()
1315 integralInfo, in compute_J_by_boxes_linear()
1652 integralInfo, in compute_J_by_boxes_linear()
1667 integralInfo, in compute_J_by_boxes_linear()
1741 integralInfo, in compute_J_by_boxes()
1766 integralInfo, in compute_J_by_boxes()
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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() argument
87 integralInfo.GetMMLimitTable().get_minimum_multipole_degree_needed(r_1, in check_if_multipoles_can_be_used()
98 integralInfo.GetMMLimitTable().get_minimum_multipole_degree_needed(r_2, in check_if_multipoles_can_be_used()
120 create_list_of_multipoles_for_box(const IntegralInfo& integralInfo, in create_list_of_multipoles_for_box() argument
147 distr.monomialInts[0] = integralInfo.monomial_info.monomial_list[monomialIndex].ix; in create_list_of_multipoles_for_box()
148 distr.monomialInts[1] = integralInfo.monomial_info.monomial_list[monomialIndex].iy; in create_list_of_multipoles_for_box()
149 distr.monomialInts[2] = integralInfo.monomial_info.monomial_list[monomialIndex].iz; in create_list_of_multipoles_for_box()
156 if(compute_multipole_moments(integralInfo, &distr, &multipole) != 0) { in create_list_of_multipoles_for_box()
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| H A D | integrals_2el_explicit.h | 49 const IntegralInfo & integralInfo);
59 const IntegralInfo & integralInfo);
62 const IntegralInfo & integralInfo,
69 const IntegralInfo & integralInfo,
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| H A D | integrals_2el_layer.cc | 53 const IntegralInfo & integralInfo, in compute_2e_matrix_exchange() argument
63 integralInfo, in compute_2e_matrix_exchange()
74 const IntegralInfo & integralInfo, in compute_2e_matrix_coulomb() argument
81 integralInfo, in compute_2e_matrix_coulomb()
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| H A D | integrals_1el_potential.cc | 623 get_related_integrals_hermite(integralInfo, in do_interaction_recursive()
667 get_related_integrals_hermite(integralInfo, in do_interaction_recursive()
728 if(do_interaction_recursive(integralInfo, in do_interaction_recursive()
885 get_related_integrals_hermite(integralInfo, in do_interaction_recursive_2()
1109 const IntegralInfo& integralInfo, in compute_V_and_gradient_linear() argument
1201 if(create_nuclei_mm_tree(integralInfo, in compute_V_and_gradient_linear()
1272 compute_multipole_moments(integralInfo, in compute_V_and_gradient_linear()
1416 const IntegralInfo& integralInfo, in compute_V_hierarchical() argument
1475 if(create_nuclei_mm_tree(integralInfo, in compute_V_hierarchical()
1551 integralInfo); in simplePrimVintegralSingle()
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| H A D | integrals_1el_potential.h | 48 const IntegralInfo & integralInfo);
51 const IntegralInfo& integralInfo,
58 const IntegralInfo& integralInfo,
72 const IntegralInfo& integralInfo,
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| H A D | integrals_2el_repeating.cc | 77 integralInfo = b; in IntegratorWithMemory()
114 int noOfMonomials = integralInfo->monomial_info.no_of_monomials_list[n1]; in do_2e_integral()
122 int monomialIndex = integralInfo->monomial_info.monomial_index_list[nx][ny][nz]; in do_2e_integral()
165 get_related_integrals_hermite(*integralInfo, in do_2e_integral()
176 integralInfo->multiply_by_hermite_conversion_matrix_from_right(n1, in do_2e_integral()
182 integralInfo->multiply_by_hermite_conversion_matrix_from_left(n1, in do_2e_integral()
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| H A D | integrals_1el_single.h | 48 const IntegralInfo & integralInfo);
53 const IntegralInfo & integralInfo);
59 const IntegralInfo & integralInfo);
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| /dports/science/ergo/ergo-3.8/source/basisset/ |
| H A D | basisinfo.h | 138 const IntegralInfo & integralInfo,
148 const IntegralInfo & integralInfo,
157 const IntegralInfo& integralInfo,
163 const IntegralInfo & integralInfo,
170 int normalizeShells(const IntegralInfo& integralInfo);
174 int getSimplePrimitivesAll(const IntegralInfo& integralInfo);
204 (const IntegralInfo& integralInfo, BasisFuncStruct* basisFunc, int use_6_d_funcs);
206 ergo_real getShellFactor(const IntegralInfo& integralInfo,
222 IntegralInfo* integralInfo,
235 const IntegralInfo* integralInfo,
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| H A D | basisinfo.cc | 245 integralInfo, in computeIntegralOfSquareOfBasisFunc()
364 setup_shells_multi_basis(const IntegralInfo& integralInfo, in setup_shells_multi_basis() argument
434 const IntegralInfo & integralInfo, in addBasisfuncsForPoint() argument
467 integralInfo, in addBasisfuncsForPoint()
479 const IntegralInfo& integralInfo, in addBasisfuncsForAtomList() argument
501 if(setup_shells_multi_basis(integralInfo, in addBasisfuncsForAtomList()
533 if(this->normalizeShells(integralInfo) != 0) in addBasisfuncsForAtomList()
540 if(this->getSimplePrimitivesAll(integralInfo) != 0) in addBasisfuncsForAtomList()
643 integralInfo, in addBasisfuncsForMolecule()
656 const IntegralInfo & integralInfo, in getNoOfBasisFuncsForAtomType() argument
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| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | vmat_test.cc | 87 integralInfo, in test_S_V_comparison()
119 integralInfo, in test_S_V_comparison()
180 integralInfo, in test_V_by_explicit_comparison()
200 integralInfo, in test_V_by_explicit_comparison()
218 integralInfo, in test_V_by_explicit_comparison()
267 integralInfo); in test_V_by_explicit_comparison()
349 integralInfo, in test_V_by_explicit_comparison_tight()
369 integralInfo, in test_V_by_explicit_comparison_tight()
402 integralInfo); in test_V_by_explicit_comparison_tight()
424 IntegralInfo integralInfo(true); in main() local
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| H A D | gradient_test.cc | 75 ergo_real elecNuclEnergy = get_electron_nuclear_attraction_energy(integralInfo, in get_nucl_energy_for_given_mol_and_dens()
101 ergo_real E1 = get_nucl_energy_for_given_mol_and_dens(integralInfo, in get_gradient_using_finite_differences()
112 ergo_real E2 = get_nucl_energy_for_given_mol_and_dens(integralInfo, in get_gradient_using_finite_differences()
154 integralInfo); in get_gradient_using_explicit_integrals()
166 test_gradient_by_explicit_comparison(const IntegralInfo & integralInfo) in test_gradient_by_explicit_comparison() argument
197 integralInfo, in test_gradient_by_explicit_comparison()
253 if(get_gradient_using_finite_differences(integralInfo, in test_gradient_by_explicit_comparison()
266 if(get_gradient_using_explicit_integrals(integralInfo, in test_gradient_by_explicit_comparison()
281 integralInfo, in test_gradient_by_explicit_comparison()
333 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() argument
64 list[i] = integralInfo.BoysFunction_expensive(n, x, noOfIntegrationIntervals); in BoysFuncAccurate()
84 IntegralInfo integralInfo(true); in main() local
85 integralInfo.init(); in main()
114 ergo_real boysFuncResultRef = BoysFuncAccurate(n, x, integralInfo); in main()
115 ergo_real boysFuncResult = integralInfo.BoysFunction(n, x); in main()
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| H A D | jmat_extrapolate_test.cc | 57 const IntegralInfo & integralInfo; member in Jworkertest
69 integralInfo(integralInfo_), in Jworkertest()
82 integralInfo, in ComputeMatrix()
106 IntegralInfo integralInfo(true); in main() local
147 0, NULL, integralInfo, 0, 0, 0) != 0) { in main()
205 Jworkertest worker(D, integralInfo, bis, J_K_params, permutationHML); in main()
239 if(compute_J_by_boxes_sparse(bis, integralInfo, J_K_params, J_1, D) != 0) in main()
246 if(compute_J_by_boxes_sparse(bis, integralInfo, J_K_params, J_2, D) != 0) in main()
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| H A D | many_h_atoms_test.cc | 75 const IntegralInfo & integralInfo, in get_HML_J() argument
83 integralInfo, in get_HML_J()
92 const IntegralInfo & integralInfo, in get_HML_K() argument
102 integralInfo, in get_HML_K()
113 const IntegralInfo & integralInfo, in get_HML_G_matrix() argument
120 get_HML_J(sizeBlockInfo, integralInfo, bis, permutationHML, D, J); in get_HML_G_matrix()
180 IntegralInfo integralInfo(true); in get_energy() local
251 0, NULL, integralInfo, 0, 0, 0) != 0) in get_energy()
292 integralInfo, in get_energy()
306 integralInfo, in get_energy()
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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() argument
91 0, NULL, integralInfo, 0, 0, 0) != 0) { in try_integral_diffs()
106 integralList[caseIdx][i][j][k][l] = do_2e_integral(i, k, l, j, bis, integralInfo); in try_integral_diffs()
155 IntegralInfo integralInfo(true); in main() local
156 integralInfo.init(); in main()
162 if(try_integral_diffs(integralInfo, h) != 0) in main()
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| H A D | naive_response_test.cc | 85 const IntegralInfo & integralInfo, in get_HML_J() argument
93 integralInfo, in get_HML_J()
102 const IntegralInfo & integralInfo, in get_HML_K() argument
112 integralInfo, in get_HML_K()
123 const IntegralInfo & integralInfo, in get_HML_G_matrix() argument
223 const IntegralInfo & integralInfo, in do_HF_HML() argument
360 IntegralInfo integralInfo(true); in main() local
418 0, NULL, integralInfo, 0, 0, 0) != 0) in main()
444 integralInfo, in main()
457 integralInfo, in main()
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| /dports/science/ergo/ergo-3.8/source/utilities/ |
| H A D | integral_matrix_wrappers.h | 49 const IntegralInfo& integralInfo,
59 const IntegralInfo& integralInfo,
70 const IntegralInfo& integralInfo,
80 get_electron_nuclear_attraction_energy(const IntegralInfo& integralInfo,
91 const IntegralInfo& integralInfo,
127 const IntegralInfo& integralInfo,
136 const IntegralInfo& integralInfo,
146 const IntegralInfo& integralInfo,
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| H A D | integral_matrix_wrappers.cc | 87 const IntegralInfo& integralInfo, in compute_V_sparse() argument
133 integralInfo, in compute_V_sparse()
284 integralInfo, in compute_gradient_of_nucl_and_trDV()
318 integralInfo, in get_electron_nuclear_attraction_energy()
332 const IntegralInfo& integralInfo, in compute_T_sparse_linear() argument
619 integralInfo, in compute_J_by_boxes_sparse()
654 integralInfo, in compute_J_by_boxes_sparse()
825 integralInfo, in compute_K_by_boxes_sparse()
839 integralInfo, in compute_K_by_boxes_sparse()
923 integralInfo, in compute_K_by_boxes_sparse_nosymm()
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| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | scf_utils.h | 56 compute_h_core_matrix_sparse(const IntegralInfo& integralInfo,
76 compute_h_core_matrix_simple_dense(const IntegralInfo& integralInfo,
87 get_gradient_for_given_mol_and_dens(const IntegralInfo& integralInfo,
136 write_2el_integral_m_file(const BasisInfoStruct & basisInfo, const IntegralInfo & integralInfo);
141 const IntegralInfo& integralInfo,
162 const IntegralInfo& integralInfo,
180 const IntegralInfo& integralInfo,
258 const IntegralInfo & integralInfo,
271 const IntegralInfo & integralInfo,
286 const IntegralInfo & integralInfo,
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| H A D | scf_utils.cc | 147 integralInfo, in ComputeMatrix()
337 integralInfo, in do_acc_scan_Vxc()
490 integralInfo, in compute_h_core_matrix_sparse()
507 integralInfo, in compute_h_core_matrix_sparse()
679 integralInfo, in compute_h_core_matrix_sparse()
1189 integralInfo, in get_2e_matrix_and_energy_simple_sparse()
1215 integralInfo, in get_2e_matrix_and_energy_simple_sparse()
1373 integralInfo, in get_2e_matrices_and_energy_simple_sparse_unrestricted()
1389 integralInfo, in get_2e_matrices_and_energy_simple_sparse_unrestricted()
1615 integralInfo, in get_2e_matrix_and_energy_sparse()
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | xc_matrix_sparse.h | 52 real getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
58 real getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
64 real getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
70 real getUXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
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