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Searched refs:mo_coeff_aux_fit (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptbas_opt_utils.F106 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
117 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
121 CALL cp_fm_trace(mo_coeff_aux_fit, admm_env%work_aux_nmo(ispin)%matrix, trace)
H A Dadmm_methods.F684 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
703 CALL cp_fm_to_fm(admm_env%C_hat(ispin)%matrix, mo_coeff_aux_fit)
771 mo_coeff_aux_fit)
773 CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
813 mo_coeff_aux_fit)
814 CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
849 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit local
859 CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff_aux_fit)
866 1.0_dp, mo_coeff_aux_fit, mo_coeff_aux_fit, 0.0_dp, &
1099 mo_coeff, mo_coeff_aux_fit)
[all …]
H A Drtp_admm_methods.F298 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
347 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, &
357 CALL cp_fm_to_fm(rtp_coeff_aux_fit(2*ispin - 1)%matrix, mo_coeff_aux_fit)
H A Dqs_scf_initialization.F565 … TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit, mo_coeff_last local
578 NULLIFY (mo_derivs, mo_coeff, mo_coeff_aux_fit, mo_derivs_aux_fit, xas_env, matrix_s)
642 … CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
643 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
663 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
664 CALL cp_fm_create(mo_derivs_aux_fit(ispin)%matrix, mo_coeff_aux_fit%matrix_struct)
H A Dqs_force.F142 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
376 CALL get_mo_set(mo_set=mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
378 mo_coeff_aux_fit, matrix_ks_aux_fit)
H A Dqs_ks_methods.F978 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
985 NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_aux_fit, mo_coeff_b, &
1015 CALL get_mo_set(mo_set=mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
1020 … mo_coeff, mo_coeff_aux_fit, mo_derivs_tmp, mo_derivs_aux_fit, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptbas_opt_utils.F106 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
117 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
121 CALL cp_fm_trace(mo_coeff_aux_fit, admm_env%work_aux_nmo(ispin)%matrix, trace)
H A Dadmm_methods.F455 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
474 CALL cp_fm_to_fm(admm_env%C_hat(ispin)%matrix, mo_coeff_aux_fit)
542 mo_coeff_aux_fit)
544 CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
584 mo_coeff_aux_fit)
585 CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
620 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit local
630 CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff_aux_fit)
637 1.0_dp, mo_coeff_aux_fit, mo_coeff_aux_fit, 0.0_dp, &
870 mo_coeff, mo_coeff_aux_fit)
[all …]
H A Drtp_admm_methods.F290 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
339 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, &
349 CALL cp_fm_to_fm(rtp_coeff_aux_fit(2*ispin - 1)%matrix, mo_coeff_aux_fit)
H A Dqs_scf_initialization.F565 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
578 NULLIFY (mo_derivs, mo_coeff, mo_coeff_aux_fit, mo_derivs_aux_fit, xas_env, matrix_s)
639 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
640 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
652 CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
653 CALL cp_fm_create(mo_derivs_aux_fit(ispin)%matrix, mo_coeff_aux_fit%matrix_struct)
H A Dqs_force.F141 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
375 CALL get_mo_set(mo_set=mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
377 mo_coeff_aux_fit, matrix_ks_aux_fit)
H A Dqs_ks_methods.F958 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
965 NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_aux_fit, mo_coeff_b, &
995 CALL get_mo_set(mo_set=mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
1000 … mo_coeff, mo_coeff_aux_fit, mo_derivs_tmp, mo_derivs_aux_fit, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Drt_propagation.F401 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
439 … CALL get_mo_set(qs_env%mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, homo=homo)
440 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Drt_propagation.F403 TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit local
441 … CALL get_mo_set(qs_env%mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, homo=homo)
442 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN