| /dports/science/ergo/ergo-3.8/source/integrals/ |
| H A D | basis_func_pair_list.cc | 63 int n = basisInfo.noOfBasisFuncs; in get_maxLimitingFactor()
85 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_maxLimitingFactor()
86 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_maxLimitingFactor()
97 basisInfo, j, in get_maxLimitingFactor()
126 int n = basisInfo.noOfBasisFuncs; in get_basis_func_pair_list_2el()
135 basisInfo, in get_basis_func_pair_list_2el()
166 if(get_maxLimitingFactor(basisInfo, in get_basis_func_pair_list_2el()
193 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_2el()
194 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_2el()
195 …ergo_real dz = basisInfo.basisFuncList[i].centerCoords[2] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_2el()
[all …]
|
| H A D | basis_func_pair_list_1el.cc | 59 int n = basisInfo.noOfBasisFuncs; in get_basis_func_pair_list_1el_for_V()
67 if(compute_extent_for_all_basis_funcs_1el(basisInfo, in get_basis_func_pair_list_1el_for_V()
119 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_1el_for_V()
120 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_1el_for_V()
121 …ergo_real dz = basisInfo.basisFuncList[i].centerCoords[2] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_1el_for_V()
133 basisInfo, j, in get_basis_func_pair_list_1el_for_V()
190 int n = basisInfo.noOfBasisFuncs; in get_basis_func_pair_list_simple()
197 ergo_real A = get_largest_simple_integral(basisInfo); in get_basis_func_pair_list_simple()
238 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_simple()
239 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_basis_func_pair_list_simple()
[all …]
|
| H A D | basis_func_extent.cc | 54 const BasisInfoStruct & basisInfo) in get_M() argument
57 int n = basisInfo.noOfBasisFuncs; in get_M()
61 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in get_M()
68 DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j]; in get_M()
79 compute_extent_for_all_basis_funcs_core(const BasisInfoStruct & basisInfo, in compute_extent_for_all_basis_funcs_core() argument
89 int n = basisInfo.noOfBasisFuncs; in compute_extent_for_all_basis_funcs_core()
92 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in compute_extent_for_all_basis_funcs_core()
126 const BasisInfoStruct & basisInfo, in compute_extent_for_all_basis_funcs_2el() argument
132 ergo_real M = get_M(integralInfo, basisInfo); in compute_extent_for_all_basis_funcs_2el()
136 if(exponentList.get_list_of_available_exponents(basisInfo) != 0) in compute_extent_for_all_basis_funcs_2el()
[all …]
|
| H A D | integrals_1el_kinetic.cc | 157 compute_T_matrix_sparse_linear(const BasisInfoStruct& basisInfo, in compute_T_matrix_sparse_linear() argument
165 int n = basisInfo.noOfBasisFuncs; in compute_T_matrix_sparse_linear()
185 ergo_real A = get_largest_simple_integral(basisInfo); in compute_T_matrix_sparse_linear()
219 BasisFuncStruct* basisFunc_mu = &basisInfo.basisFuncList[mu]; in compute_T_matrix_sparse_linear()
228 …ergo_real dx = basisInfo.basisFuncList[mu].centerCoords[0] - basisInfo.basisFuncList[nu].centerCoo… in compute_T_matrix_sparse_linear()
229 …ergo_real dy = basisInfo.basisFuncList[mu].centerCoords[1] - basisInfo.basisFuncList[nu].centerCoo… in compute_T_matrix_sparse_linear()
230 …ergo_real dz = basisInfo.basisFuncList[mu].centerCoords[2] - basisInfo.basisFuncList[nu].centerCoo… in compute_T_matrix_sparse_linear()
235 BasisFuncStruct* basisFunc_nu = &basisInfo.basisFuncList[nu]; in compute_T_matrix_sparse_linear()
284 compute_T_matrix_full(const BasisInfoStruct& basisInfo, in compute_T_matrix_full() argument
288 int n = basisInfo.noOfBasisFuncs; in compute_T_matrix_full()
[all …]
|
| H A D | integrals_2el_utils.cc | 275 int n = basisInfo.noOfBasisFuncs; in get_list_of_labeled_distrs_maxLimitingFactor()
279 basisInfo, in get_list_of_labeled_distrs_maxLimitingFactor()
333 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_list_of_labeled_distrs_maxLimitingFactor()
334 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_list_of_labeled_distrs_maxLimitingFactor()
335 …ergo_real dz = basisInfo.basisFuncList[i].centerCoords[2] - basisInfo.basisFuncList[j].centerCoord… in get_list_of_labeled_distrs_maxLimitingFactor()
344 basisInfo, j, in get_list_of_labeled_distrs_maxLimitingFactor()
378 int n = basisInfo.noOfBasisFuncs; in get_list_of_labeled_distrs()
383 basisInfo, in get_list_of_labeled_distrs()
438 …ergo_real dx = basisInfo.basisFuncList[i].centerCoords[0] - basisInfo.basisFuncList[j].centerCoord… in get_list_of_labeled_distrs()
439 …ergo_real dy = basisInfo.basisFuncList[i].centerCoords[1] - basisInfo.basisFuncList[j].centerCoord… in get_list_of_labeled_distrs()
[all …]
|
| H A D | integrals_2el_explicit.cc | 79 const BasisInfoStruct & basisInfo, in do_2e_integral() argument
85 basisInfo, in do_2e_integral()
86 basisInfo, in do_2e_integral()
87 basisInfo, in do_2e_integral()
88 basisInfo, in do_2e_integral()
165 compute_2e_matrix_simple(const BasisInfoStruct & basisInfo, in compute_2e_matrix_simple() argument
172 int nbast = basisInfo.noOfBasisFuncs; in compute_2e_matrix_simple()
204 compute_J_and_K_integraldriven(const BasisInfoStruct & basisInfo, in compute_J_and_K_integraldriven() argument
215 n = basisInfo.noOfBasisFuncs; in compute_J_and_K_integraldriven()
336 n = basisInfo.noOfBasisFuncs; in compute_2e_matrix_list_explicit()
[all …]
|
| H A D | basis_func_extent_1el.cc | 49 compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct & basisInfo, in compute_extent_for_all_basis_funcs_1el() argument
56 if(exponentList.get_list_of_available_exponents(basisInfo) != 0) in compute_extent_for_all_basis_funcs_1el()
61 int n = basisInfo.noOfBasisFuncs; in compute_extent_for_all_basis_funcs_1el()
64 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in compute_extent_for_all_basis_funcs_1el()
71 DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j]; in compute_extent_for_all_basis_funcs_1el()
|
| H A D | integrals_2el_layer.cc | 52 compute_2e_matrix_exchange(const BasisInfoStruct & basisInfo, in compute_2e_matrix_exchange() argument
62 return compute_K_by_boxes_dense(basisInfo, in compute_2e_matrix_exchange()
73 compute_2e_matrix_coulomb(const BasisInfoStruct & basisInfo, in compute_2e_matrix_coulomb() argument
80 if(compute_J_by_boxes(basisInfo, in compute_2e_matrix_coulomb()
|
| H A D | integrals_general.cc | 343 get_largest_simple_integral(const BasisInfoStruct & basisInfo) in get_largest_simple_integral() argument
345 int n = basisInfo.noOfBasisFuncs; in get_largest_simple_integral()
350 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in get_largest_simple_integral()
356 DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j]; in get_largest_simple_integral()
378 ergo_real get_max_basis_func_abs_value(const BasisInfoStruct & basisInfo) { in get_max_basis_func_abs_value() argument
379 int n = basisInfo.noOfBasisFuncs; in get_max_basis_func_abs_value()
382 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in get_max_basis_func_abs_value()
386 DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j]; in get_max_basis_func_abs_value()
404 int n = basisInfo.noOfBasisFuncs; in get_basis_func_extent_list()
407 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in get_basis_func_extent_list()
[all …]
|
| H A D | exponent_list.cc | 43 int ExponentList::get_list_of_available_exponents(const BasisInfoStruct & basisInfo) in get_list_of_available_exponents() argument
45 int n = basisInfo.noOfBasisFuncs; in get_list_of_available_exponents()
49 BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i]; in get_list_of_available_exponents()
55 DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j]; in get_list_of_available_exponents()
|
| H A D | integrals_1el.cc | 60 const BasisInfoStruct& basisInfo, in compute_h_core_matrix_full() argument
67 int n = basisInfo.noOfBasisFuncs; in compute_h_core_matrix_full()
77 if(compute_T_matrix_full(basisInfo, threshold, &T[0]) != 0) in compute_h_core_matrix_full()
89 if(compute_V_matrix_full(basisInfo, integralInfo, nAtoms, atomList, threshold, &V[0]) != 0) in compute_h_core_matrix_full()
|
| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | vmat_test.cc | 59 getMatrixPermutation(basisInfo, in preparePermutations()
82 BasisInfoStruct basisInfo; in test_S_V_comparison() local
118 if(compute_V_sparse(basisInfo, in test_S_V_comparison()
175 BasisInfoStruct basisInfo; in test_V_by_explicit_comparison() local
199 if(compute_V_sparse(basisInfo, in test_V_by_explicit_comparison()
244 int n = basisInfo.noOfBasisFuncs; in test_V_by_explicit_comparison()
259 int nPrims = get_product_simple_primitives(basisInfo, i, basisInfo, j, list, maxCount, 0); in test_V_by_explicit_comparison()
344 BasisInfoStruct basisInfo; in test_V_by_explicit_comparison_tight() local
368 if(compute_V_sparse(basisInfo, in test_V_by_explicit_comparison_tight()
382 int n = basisInfo.noOfBasisFuncs; in test_V_by_explicit_comparison_tight()
[all …]
|
| H A D | gradient_test.cc | 58 getMatrixPermutation(basisInfo, in preparePermutations()
69 const BasisInfoStruct& basisInfo, in get_nucl_energy_for_given_mol_and_dens() argument
77 basisInfo, in get_nucl_energy_for_given_mol_and_dens()
86 const BasisInfoStruct& basisInfo, in get_gradient_using_finite_differences() argument
103 basisInfo, in get_gradient_using_finite_differences()
114 basisInfo, in get_gradient_using_finite_differences()
137 int n = basisInfo.noOfBasisFuncs; in get_gradient_using_explicit_integrals()
146 int nPrims = get_product_simple_primitives(basisInfo, i, basisInfo, j, list, maxCount, 0); in get_gradient_using_explicit_integrals()
192 BasisInfoStruct basisInfo; in test_gradient_by_explicit_comparison() local
254 basisInfo, in test_gradient_by_explicit_comparison()
[all …]
|
| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | scf_utils.h | 62 const BasisInfoStruct& basisInfo,
78 const BasisInfoStruct& basisInfo,
89 const BasisInfoStruct& basisInfo,
97 const BasisInfoStruct & basisInfo,
224 const BasisInfoStruct & basisInfo,
233 const BasisInfoStruct & basisInfo,
249 do_density_images(const BasisInfoStruct & basisInfo,
259 const BasisInfoStruct & basisInfo,
272 const BasisInfoStruct & basisInfo,
287 const BasisInfoStruct & basisInfo,
[all …]
|
| H A D | scf_utils.cc | 122 basisInfo(basisInfo_), in Jworker()
134 const BasisInfoStruct & basisInfo; member in Jworker
193 basisInfo(basisInfo_), in Kworker()
207 const BasisInfoStruct & basisInfo; member in Kworker
273 basisInfo(basisInfo_), in Vxc_worker()
338 basisInfo, in do_acc_scan_Vxc()
419 int n = basisInfo.noOfBasisFuncs; in compute_h_core_matrix_simple_dense()
423 basisInfo, in compute_h_core_matrix_simple_dense()
476 int n = basisInfo.noOfBasisFuncs; in compute_h_core_matrix_sparse()
506 if(compute_V_sparse(basisInfo, in compute_h_core_matrix_sparse()
[all …]
|
| H A D | SCF_unrestricted.cc | 165 int n = basisInfo.noOfBasisFuncs; in get_starting_guess_density()
186 basisInfo, in get_starting_guess_density()
290 int n = basisInfo.noOfBasisFuncs; in add_random_disturbance_to_starting_guess()
437 basisInfo.noOfBasisFuncs); in get_2e_part_and_energy()
439 basisInfo.noOfBasisFuncs); in get_2e_part_and_energy()
518 int n = basisInfo.noOfBasisFuncs; in output_sparsity_S_F_D()
560 int n = basisInfo.noOfBasisFuncs; in get_FDSminusSDF()
975 int n = basisInfo.noOfBasisFuncs; in output_density_images()
1004 do_density_images(basisInfo, in output_density_images()
1236 basisInfo, in do_mulliken_pop_stuff()
[all …]
|
| H A D | SCF_restricted.cc | 147 int n = basisInfo.noOfBasisFuncs; in get_starting_guess_density()
243 int n = basisInfo.noOfBasisFuncs; in add_random_disturbance_to_starting_guess()
332 basisInfo, in get_2e_part_and_energy()
347 basisInfo, in get_2e_part_and_energy()
364 basisInfo, in get_2e_part_and_energy()
591 int n = basisInfo.noOfBasisFuncs; in output_sparsity_S_F_D()
631 int n = basisInfo.noOfBasisFuncs; in get_FDSminusSDF()
742 int n = basisInfo.noOfBasisFuncs; in get_new_density_matrix()
910 int n = basisInfo.noOfBasisFuncs; in save_full_matrices_for_matlab()
1053 do_density_images(basisInfo, in output_density_images()
[all …]
|
| /dports/science/ergo/ergo-3.8/source/utilities/ |
| H A D | integral_matrix_wrappers.h | 48 compute_V_sparse(const BasisInfoStruct& basisInfo,
58 compute_V_sparse_hierarchical(const BasisInfoStruct& basisInfo,
69 compute_gradient_of_nucl_and_trDV(const BasisInfoStruct& basisInfo,
82 const BasisInfoStruct& basisInfo,
90 compute_T_sparse_linear(const BasisInfoStruct& basisInfo,
99 compute_overlap_matrix_sparse(const BasisInfoStruct& basisInfo,
117 compute_operator_matrix_sparse_symm(const BasisInfoStruct& basisInfo,
126 compute_J_by_boxes_sparse(const BasisInfoStruct& basisInfo,
135 compute_K_by_boxes_sparse(const BasisInfoStruct& basisInfo,
145 compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct& basisInfo,
|
| H A D | integral_matrix_wrappers.cc | 95 int n = basisInfo.noOfBasisFuncs; in compute_V_sparse()
180 int n = basisInfo.noOfBasisFuncs; in compute_V_sparse_hierarchical()
245 int n = basisInfo.noOfBasisFuncs; in compute_gradient_of_nucl_and_trDV()
317 if(compute_V_sparse(basisInfo, in get_electron_nuclear_attraction_energy()
337 int n = basisInfo.noOfBasisFuncs; in compute_T_sparse_linear()
439 int n = basisInfo.noOfBasisFuncs; in compute_overlap_matrix_sparse()
535 basisInfo, in compute_operator_matrix_sparse_symm()
824 if(create_CSR_for_K(basisInfo, in compute_K_by_boxes_sparse()
838 if(compute_K_by_boxes(basisInfo, in compute_K_by_boxes_sparse()
922 if(create_CSR_for_K(basisInfo, in compute_K_by_boxes_sparse_nosymm()
[all …]
|
| H A D | dipole_moment.cc | 45 const BasisInfoStruct & basisInfo, in compute_dipole_moment_onecoord() argument
62 if(compute_operator_matrix_sparse_symm(basisInfo, ix, iy, iz, opMatrix, permutationHML) != 0) in compute_dipole_moment_onecoord()
75 const BasisInfoStruct & basisInfo, in get_dipole_moment() argument
82 …ergo_real dipole_moment_x = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
83 …ergo_real dipole_moment_y = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
84 …ergo_real dipole_moment_z = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
93 const BasisInfoStruct & basisInfo, in get_dipole_moment_fullmat() argument
100 size_block_info = prepareMatrixSizesAndBlocks(basisInfo.noOfBasisFuncs, 1000, 10, 10, 10); in get_dipole_moment_fullmat()
109 return get_dipole_moment(D, basisInfo, size_block_info, permutationHML, molecule, logArea, label); in get_dipole_moment_fullmat()
|
| H A D | density_description_file.cc | 530 int n = basisInfo.noOfBasisFuncs; in ddf_writeShellListAndDensityMatricesToFile()
531 int nShells = basisInfo.noOfShells; in ddf_writeShellListAndDensityMatricesToFile()
645 int n = basisInfo.noOfBasisFuncs; in ddf_writeShellListAndDensityMatricesToFile_sparse()
649 int nShells = basisInfo.noOfShells; in ddf_writeShellListAndDensityMatricesToFile_sparse()
981 basisInfo->noOfShells = nShells; in ddf_read_shells_and_density_matrices()
1090 (*basisInfo)->noOfShells = nShells; in ddf_read_shells_and_density_matrices_sparse()
1091 (*basisInfo)->shellList = shellList; in ddf_read_shells_and_density_matrices_sparse()
1173 if((*basisInfo)->get_basis_funcs() != 0) in ddf_load_density()
1180 (*basisInfo)->noOfBasisFuncs); in ddf_load_density()
1198 BasisInfoStruct **basisInfo, in ddf_load_density_sparse() argument
[all …]
|
| H A D | density_description_file.h | 44 int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct & basisInfo,
61 int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct & basisInfo,
75 BasisInfoStruct **basisInfo,
85 BasisInfoStruct **basisInfo,
|
| H A D | matrix_utilities.cc | 187 void getMatrixPermutation(const BasisInfoStruct& basisInfo, in getMatrixPermutation() argument
195 int n = basisInfo.noOfBasisFuncs; in getMatrixPermutation()
200 xlong[i] = basisInfo.basisFuncList[i].centerCoords[0]; in getMatrixPermutation()
201 ylong[i] = basisInfo.basisFuncList[i].centerCoords[1]; in getMatrixPermutation()
202 zlong[i] = basisInfo.basisFuncList[i].centerCoords[2]; in getMatrixPermutation()
223 void getMatrixPermutation(const BasisInfoStruct& basisInfo, in getMatrixPermutation() argument
230 getMatrixPermutation(basisInfo, in getMatrixPermutation()
290 int n = basisInfo.noOfBasisFuncs; in getMatrixPermutationOnlyFactor2()
295 xcoords[i] = basisInfo.basisFuncList[i].centerCoords[0]; in getMatrixPermutationOnlyFactor2()
296 ycoords[i] = basisInfo.basisFuncList[i].centerCoords[1]; in getMatrixPermutationOnlyFactor2()
[all …]
|
| /dports/science/ergo/ergo-3.8/source/basisset/ |
| H A D | basisinfo.cc | 66 basisInfo.noOfShells); in output_basisinfo()
68 for(int i = 0; i < basisInfo.noOfShells; i++) { in output_basisinfo()
69 if(basisInfo.shellList[i].shellType >=0 && in output_basisinfo()
73 shell_names[basisInfo.shellList[i].shellType], in output_basisinfo()
74 (double)basisInfo.shellList[i].centerCoords[0], in output_basisinfo()
75 (double)basisInfo.shellList[i].centerCoords[1], in output_basisinfo()
76 (double)basisInfo.shellList[i].centerCoords[2], in output_basisinfo()
77 basisInfo.shellList[i].noOfContr); in output_basisinfo()
81 basisInfo.shellList[i].shellType, in output_basisinfo()
82 (double)basisInfo.shellList[i].centerCoords[0], in output_basisinfo()
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | basisinfo.c | 411 get_shells(BasisInfoStruct* basisInfo) in get_shells() argument
422 basisInfo->noOfShells = nShells; in get_shells()
423 basisInfo->shellList = in get_shells()
425 shellList = basisInfo->shellList; in get_shells()
467 get_basis_funcs(BasisInfoStruct* basisInfo) in get_basis_funcs() argument
471 integer nShells = basisInfo->noOfShells; in get_basis_funcs()
479 currShell = &basisInfo->shellList[i]; in get_basis_funcs()
485 basisInfo->noOfBasisFuncs = count; in get_basis_funcs()
486 basisInfo->basisFuncList = in get_basis_funcs()
512 if(count != basisInfo->noOfBasisFuncs) in get_basis_funcs()
[all …]
|