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Searched refs:energy_qs (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf.F1205 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, &
H A Dmixed_cdft_methods.F1202 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf.F1171 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, &
H A Dmixed_cdft_methods.F1201 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