| /dports/science/ergo/ergo-3.8/source/integrals/ |
| H A D | matrix_norm.cc | 67 ergo_free(work); in get_largest_eigenvalue()
68 ergo_free(eigvalList); in get_largest_eigenvalue()
69 ergo_free(A); in get_largest_eigenvalue()
88 ergo_free(AT); in get_euclidean_norm()
111 ergo_free(ATA); in get_euclidean_norm()
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| H A D | integrals_1el_kinetic.cc | 327 ergo_free(colindList[i]); in compute_T_matrix_full()
328 ergo_free(valuesList[i]); in compute_T_matrix_full()
331 ergo_free(nvaluesList); in compute_T_matrix_full()
332 ergo_free(colindList); in compute_T_matrix_full()
333 ergo_free(valuesList); in compute_T_matrix_full()
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| H A D | integrals_2el_explicit.cc | 354 ergo_free(J); in compute_2e_matrix_list_explicit()
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| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | xcmat_test.cc | 177 ergo_free(dmat); in test_small()
178 ergo_free(dmata); in test_small()
179 ergo_free(xcmat); in test_small()
180 ergo_free(xca); in test_small()
181 ergo_free(xcb); in test_small()
318 ergo_free(dmat); in test_mol()
319 ergo_free(xcmat); in test_mol()
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| H A D | xcmat_r_u_test.cc | 170 ergo_free(dmat); in test_small()
171 ergo_free(dmata); in test_small()
172 ergo_free(xcmat); in test_small()
173 ergo_free(xca); in test_small()
174 ergo_free(xcb); in test_small()
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| H A D | xcmat_nan_inf_test.cc | 217 ergo_free(dmat); in test_small()
218 ergo_free(dmata); in test_small()
219 ergo_free(xcmat); in test_small()
220 ergo_free(xca); in test_small()
221 ergo_free(xcb); in test_small()
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| H A D | tmat_test.cc | 89 ergo_free(mat); in main()
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| /dports/science/ergo/ergo-3.8/source/standalone/ |
| H A D | standalone_density_file_conversion_program_2.c | 41 #define ergo_free free macro
120 ergo_free(buffer_old); in main()
188 ergo_free(buffer_old); in main()
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| H A D | standalone_density_file_conversion_program.c | 41 #define ergo_free free macro
161 ergo_free(buffer_old); in main()
317 ergo_free(buffer_old); in main()
318 ergo_free(buffer_new); in main()
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| /dports/science/ergo/ergo-3.8/source/densfromf/ |
| H A D | densfromf_full.cc | 89 ergo_free(work); in get_F_orbs()
90 ergo_free(s); in get_F_orbs()
287 ergo_free(cmo); in get_dens_from_fock_full()
288 ergo_free(eigv); in get_dens_from_fock_full()
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| /dports/science/ergo/ergo-3.8/source/utilities_basic/ |
| H A D | matrix_algebra.cc | 95 ergo_free(ABtemp); in multiply_matrices_general()
126 ergo_free(At); in multiply_matrices_general_T_1()
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| H A D | memorymanag.h | 40 void ergo_free(void* p);
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| H A D | memorymanag.cc | 68 ergo_free(void* p) in ergo_free() function
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| /dports/science/ergo/ergo-3.8/source/ |
| H A D | fermi_contact.cc | 203 ergo_free(densMatrix[0]); in main()
204 ergo_free(densMatrix[1]); in main()
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| H A D | bin2m.cc | 112 ergo_free(matrix); in main()
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| H A D | ergo_scripted.cc | 139 ergo_free(Basis); in ~Ergo()
141 ergo_free(GhostBasis); in ~Ergo()
217 ergo_free(v); in variable_free()
499 ergo_free(basissetfile); in es_mol_read_molecule()
1266 ergo_free(dens_matrix); in transform()
1330 ergo_free(fock_matrix); in es_getexc()
1358 ergo_free(fock_matrix); in es_getexc()
1464 ergo_free(fockMatrix); in es_get_polarisability()
1491 if(fockMatrix) ergo_free(fockMatrix); in es_get_polarisability()
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| /dports/science/ergo/ergo-3.8/source/utilities/ |
| H A D | density_description_file.cc | 631 ergo_free(buffer); in ddf_writeShellListAndDensityMatricesToFile()
803 ergo_free(buffer); in ddf_writeShellListAndDensityMatricesToFile_sparse()
907 ergo_free(buffer); in ddf_load_density_getSizes()
944 ergo_free(buffer); in ddf_read_shells_and_density_matrices()
1007 ergo_free(buffer); in ddf_read_shells_and_density_matrices()
1043 ergo_free(buffer); in ddf_read_shells_and_density_matrices_sparse()
1117 ergo_free(buffer); in ddf_read_shells_and_density_matrices_sparse()
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| H A D | densitymanager.cc | 570 ergo_free(workList); in get_density()
571 ergo_free(markList); in get_density()
572 ergo_free(rhoSaved); in get_density()
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| H A D | integral_matrix_wrappers.cc | 373 ergo_free(colindList[i]); in compute_T_sparse_linear()
374 ergo_free(valuesList[i]); in compute_T_sparse_linear()
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