Searched refs:energy_qs (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf.F | 1205 TYPE(qs_energy_type), POINTER :: energy_qs local 1213 inv_jacobian, para_env, tmp_logger, energy_qs) 1220 para_env=para_env, energy=energy_qs) 1310 energy_qs, cdft_control%total_steps, & 1402 TYPE(qs_energy_type), POINTER :: energy_qs local 1413 tmp_logger, energy_qs, mos_ls) 1420 para_env=para_env, energy=energy_qs) 1525 energy_qs, cdft_control%total_steps, &
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H A D | mixed_cdft_methods.F | 1202 TYPE(qs_energy_type), POINTER :: energy_qs local 1211 density_matrix, energy_qs, w_matrix, mo_eigval) 1586 CALL get_qs_env(qs_env, energy=energy_qs, dft_control=dft_control) 1590 energy(iforce_eval) = energy_qs%total
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf.F | 1171 TYPE(qs_energy_type), POINTER :: energy_qs local 1179 inv_jacobian, para_env, tmp_logger, energy_qs) 1186 para_env=para_env, energy=energy_qs) 1276 energy_qs, cdft_control%total_steps, & 1368 TYPE(qs_energy_type), POINTER :: energy_qs local 1379 tmp_logger, energy_qs, mos_ls) 1386 para_env=para_env, energy=energy_qs) 1491 energy_qs, cdft_control%total_steps, &
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H A D | mixed_cdft_methods.F | 1201 TYPE(qs_energy_type), POINTER :: energy_qs local 1210 density_matrix, energy_qs, w_matrix, mo_eigval) 1585 CALL get_qs_env(qs_env, energy=energy_qs, dft_control=dft_control) 1589 energy(iforce_eval) = energy_qs%total
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