| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | scf_utils.cc | 344 matrix_size_block_info, in do_acc_scan_Vxc()
505 matrix_size_block_info); in compute_h_core_matrix_sparse()
676 matrix_size_block_info); in compute_h_core_matrix_sparse()
1186 matrix_size_block_info); in get_2e_matrix_and_energy_simple_sparse()
1277 matrix_size_block_info); in get_2e_matrix_and_energy_simple_sparse()
1285 matrix_size_block_info); in get_2e_matrix_and_energy_simple_sparse()
1335 matrix_size_block_info); in get_2e_matrices_and_energy_simple_sparse_unrestricted()
1367 matrix_size_block_info); in get_2e_matrices_and_energy_simple_sparse_unrestricted()
1369 matrix_size_block_info); in get_2e_matrices_and_energy_simple_sparse_unrestricted()
1621 matrix_size_block_info, in get_2e_matrix_and_energy_sparse()
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| H A D | scf_utils.h | 68 mat::SizesAndBlocks const & matrix_size_block_info,
82 mat::SizesAndBlocks const & matrix_size_block_info,
92 mat::SizesAndBlocks const & matrix_size_block_info,
150 mat::SizesAndBlocks const & matrix_size_block_info,
191 mat::SizesAndBlocks const & matrix_size_block_info,
225 mat::SizesAndBlocks const & matrix_size_block_info,
234 mat::SizesAndBlocks const & matrix_size_block_info,
242 mat::SizesAndBlocks const & matrix_size_block_info,
263 mat::SizesAndBlocks const & matrix_size_block_info,
277 mat::SizesAndBlocks const & matrix_size_block_info,
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| H A D | SCF_restricted.cc | 1888 … mat::SizesAndBlocks const& matrix_size_block_info, in get_nucl_energy_for_given_mol_and_dens() argument
1897 matrix_size_block_info, in get_nucl_energy_for_given_mol_and_dens()
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| /dports/science/ergo/ergo-3.8/source/utilities/ |
| H A D | mat_acc_extrapolate.h | 66 mat::SizesAndBlocks matrix_size_block_info;
79 : matrix_size_block_info(matrix_size_block_info_) in MatAccInvestigator()
100 accurateMatrix.resetSizesAndBlocks(matrix_size_block_info, in Scan()
101 matrix_size_block_info); in Scan()
103 otherMatrix.resetSizesAndBlocks(matrix_size_block_info, in Scan()
104 matrix_size_block_info); in Scan()
106 errorMatrix.resetSizesAndBlocks(matrix_size_block_info, in Scan()
107 matrix_size_block_info); in Scan()
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| H A D | dipole_moment.cc | 46 mat::SizesAndBlocks const & matrix_size_block_info, in compute_dipole_moment_onecoord() argument
61 opMatrix.resetSizesAndBlocks(matrix_size_block_info, matrix_size_block_info); in compute_dipole_moment_onecoord()
76 mat::SizesAndBlocks const & matrix_size_block_info, in get_dipole_moment() argument
82 …ent_x = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_block_info, permutati… in get_dipole_moment()
83 …ent_y = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_block_info, permutati… in get_dipole_moment()
84 …ent_z = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_block_info, permutati… in get_dipole_moment()
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| H A D | density_projection.cc | 131 mat::SizesAndBlocks matrix_size_block_info, in load_density_and_project_sparse() argument
220 (matrix_size_block_info_sg, matrix_size_block_info); in load_density_and_project_sparse()
241 (matrix_size_block_info_sg, matrix_size_block_info); in load_density_and_project_sparse()
257 (matrix_size_block_info, matrix_size_block_info_sg); in load_density_and_project_sparse()
262 (matrix_size_block_info, matrix_size_block_info); in load_density_and_project_sparse()
287 (matrix_size_block_info, matrix_size_block_info); in load_density_and_project_sparse()
298 (matrix_size_block_info, matrix_size_block_info); in load_density_and_project_sparse()
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| H A D | dipole_moment.h | 44 mat::SizesAndBlocks const & matrix_size_block_info,
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| H A D | density_projection.h | 119 mat::SizesAndBlocks matrix_size_block_info,
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| H A D | integral_matrix_wrappers.h | 85 mat::SizesAndBlocks const & matrix_size_block_info,
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| H A D | integral_matrix_wrappers.cc | 309 mat::SizesAndBlocks const & matrix_size_block_info, in get_electron_nuclear_attraction_energy() argument
314 V.resetSizesAndBlocks(matrix_size_block_info, matrix_size_block_info); in get_electron_nuclear_attraction_energy()
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| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | kmat_test.cc | 103 mat::SizesAndBlocks matrix_size_block_info = in main() local
113 D.resetSizesAndBlocks(matrix_size_block_info, in main()
114 matrix_size_block_info); in main()
116 K_1.resetSizesAndBlocks(matrix_size_block_info, in main()
117 matrix_size_block_info); in main()
119 K_2.resetSizesAndBlocks(matrix_size_block_info, in main()
120 matrix_size_block_info); in main()
122 K_diff.resetSizesAndBlocks(matrix_size_block_info, in main()
123 matrix_size_block_info); in main()
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| H A D | jmat_test.cc | 106 mat::SizesAndBlocks matrix_size_block_info = in main() local
113 D.resetSizesAndBlocks(matrix_size_block_info, in main()
114 matrix_size_block_info); in main()
116 J_1.resetSizesAndBlocks(matrix_size_block_info, in main()
117 matrix_size_block_info); in main()
119 J_2.resetSizesAndBlocks(matrix_size_block_info, in main()
120 matrix_size_block_info); in main()
122 J_diff.resetSizesAndBlocks(matrix_size_block_info, in main()
123 matrix_size_block_info); in main()
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| H A D | jmat_extrapolate_test.cc | 152 mat::SizesAndBlocks matrix_size_block_info = in main() local
159 D.resetSizesAndBlocks(matrix_size_block_info, in main()
160 matrix_size_block_info); in main()
162 J_1.resetSizesAndBlocks(matrix_size_block_info, in main()
163 matrix_size_block_info); in main()
165 J_2.resetSizesAndBlocks(matrix_size_block_info, in main()
166 matrix_size_block_info); in main()
168 J_diff.resetSizesAndBlocks(matrix_size_block_info, in main()
169 matrix_size_block_info); in main()
209 investigator(matrix_size_block_info); in main()
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| H A D | matmem_test.cc | 167 mat::SizesAndBlocks matrix_size_block_info = in main() local
175 Aempty.resetSizesAndBlocks(matrix_size_block_info, in main()
176 matrix_size_block_info); in main()
180 Adiag.resetSizesAndBlocks(matrix_size_block_info, in main()
181 matrix_size_block_info); in main()
217 A.resetSizesAndBlocks(matrix_size_block_info, in main()
218 matrix_size_block_info); in main()
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| H A D | gradient_test.cc | 72 mat::SizesAndBlocks const & matrix_size_block_info, in get_nucl_energy_for_given_mol_and_dens() argument
80 matrix_size_block_info, in get_nucl_energy_for_given_mol_and_dens()
90 const mat::SizesAndBlocks & matrix_size_block_info, in get_gradient_using_finite_differences() argument
106 matrix_size_block_info, in get_gradient_using_finite_differences()
117 matrix_size_block_info, in get_gradient_using_finite_differences()
131 const mat::SizesAndBlocks & matrix_size_block_info, in get_gradient_using_explicit_integrals() argument
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| H A D | kmat_nosymm_test.cc | 105 mat::SizesAndBlocks matrix_size_block_info = in main() local
115 D_nosymm.resetSizesAndBlocks(matrix_size_block_info, in main()
116 matrix_size_block_info); in main()
118 K_nosymm.resetSizesAndBlocks(matrix_size_block_info, in main()
119 matrix_size_block_info); in main()
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| H A D | kmat_symm_test.cc | 105 mat::SizesAndBlocks matrix_size_block_info = in main() local
115 D_symm.resetSizesAndBlocks(matrix_size_block_info, in main()
116 matrix_size_block_info); in main()
118 K_symm.resetSizesAndBlocks(matrix_size_block_info, in main()
119 matrix_size_block_info); in main()
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| H A D | xcmat_sparse_test.cc | 75 mat::SizesAndBlocks matrix_size_block_info = in calculation_shared() local
83 dmat.resetSizesAndBlocks(matrix_size_block_info, in calculation_shared()
84 matrix_size_block_info); in calculation_shared()
85 xcMat.resetSizesAndBlocks(matrix_size_block_info, in calculation_shared()
86 matrix_size_block_info); in calculation_shared()
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