| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | xcmat_test.cc | 117 int noOfElectrons = 2; in test_small() local
120 dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, xcmat, &dftEnergy); in test_small()
143 electronsR = dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, in test_small()
161 electronsU = dft_get_uxc_mt(noOfElectrons, in test_small()
293 int noOfElectrons = m.getNumberOfElectrons(); in test_mol() local
294 real diag = noOfElectrons/ergo_real(n); in test_mol()
316 dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, xcmat, &dftEnergy); in test_mol()
325 xcFunc, noOfElectrons, (double)integratedNoOfElectrons); in test_mol()
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| H A D | xcmat_r_u_test.cc | 114 int noOfElectrons = 2; in test_small() local
117 dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, xcmat, &dftEnergy); in test_small()
135 electronsR = dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, in test_small()
152 electronsU = dft_get_uxc_mt(noOfElectrons, in test_small()
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| H A D | xcmat_nan_inf_test.cc | 158 int noOfElectrons = 2; in test_small() local
161 dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, xcmat, &dftEnergy); in test_small()
175 electronsR = dft_get_xc_mt(noOfElectrons, dmat, bis, &m, gridParams, in test_small()
197 electronsU = dft_get_uxc_mt(noOfElectrons, in test_small()
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| H A D | naive_response_test.cc | 388 int noOfElectrons = m.getNumberOfElectrons(); in main() local
389 if(noOfElectrons <= 0 || noOfElectrons % 2 != 0) { in main()
390 printf("Error: noOfElectrons = %d. Need even number of electrons.\n", noOfElectrons); in main()
393 int noOfOccupiedOrbitals = noOfElectrons / 2; in main()
394 …printf("noOfElectrons = %5d ==> noOfOccupiedOrbitals = %5d\n", noOfElectrons, noOfOccupiedOrbita… in main()
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| H A D | many_h_atoms_test.cc | 232 int noOfElectrons = m.getNumberOfElectrons(); in get_energy() local
233 if(noOfElectrons != nAtoms) in get_energy()
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| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | scf_utils.h | 111 int noOfElectrons,
149 int noOfElectrons,
172 int noOfElectrons,
190 int noOfElectrons,
204 determine_number_of_electrons_unrestricted(int noOfElectrons,
216 determine_number_of_electrons_unrestricted(int noOfElectrons,
290 int noOfElectrons,
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| H A D | scf_utils.cc | 292 int noOfElectrons; member in Vxc_worker
325 int noOfElectrons, in do_acc_scan_Vxc() argument
341 noOfElectrons, in do_acc_scan_Vxc()
819 int noOfElectrons, in get_simple_starting_guess_sparse() argument
1175 int noOfElectrons, in get_2e_matrix_and_energy_simple_sparse() argument
1541 int noOfElectrons, in get_2e_matrix_and_energy_sparse() argument
1626 noOfElectrons, in get_2e_matrix_and_energy_sparse()
1687 n, noOfElectrons); in get_2e_matrix_and_energy_sparse()
1785 noOfElectrons) != 0) in get_2e_matrices_and_energy_sparse_unrestricted()
1941 int noOfElectrons, in get_2e_matrices_and_energy_restricted_open() argument
[all …]
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| H A D | SCF_general.h | 121 int noOfElectrons; variable
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| H A D | SCF_restricted.cc | 79 DensFromFock.set_no_occupied_orbs(noOfElectrons / 2); in SCF_restricted()
135 if (noOfElectrons % 2 != 0) in check_params()
165 &noOfElectrons, in get_starting_guess_density()
178 if (get_simple_starting_guess_sparse(n, noOfElectrons, densityMatrix) != 0) in get_starting_guess_density()
367 noOfElectrons, in get_2e_part_and_energy()
391 &energy_2el, noOfElectrons, in get_2e_part_and_energy()
420 int no_of_valence_electrons = noOfElectrons - scfopts.no_of_core_electrons; in get_2e_part_and_energy()
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| H A D | SCF_unrestricted.cc | 78 …if(determine_number_of_electrons_unrestricted(noOfElectrons, alpha_beta_diff, &noOfElectrons_alpha… in SCF_unrestricted()
389 noOfElectrons, in get_2e_part_and_energy()
427 noOfElectrons, in get_2e_part_and_energy()
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| H A D | SCF_general.cc | 347 noOfElectrons = molecule.getNumberOfElectrons(); in SCF_general()
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| /dports/science/ergo/ergo-3.8/source/utilities_basic/ |
| H A D | molecule.cc | 161 ergo_real noOfElectrons; in getNumberOfElectrons() local
165 noOfElectrons = sum - netCharge; in getNumberOfElectrons()
166 return (int)noOfElectrons; in getNumberOfElectrons()
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| /dports/science/ergo/ergo-3.8/source/ |
| H A D | ergo_scripted.cc | 1008 int noOfElectrons = ergo.molecule.getNumberOfElectrons(); in es_run() local
1010 if (noOfElectrons % 2 == 1 || in es_run()
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