/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | optbas_opt_utils.F | 106 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)
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H A D | admm_methods.F | 684 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 …]
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H A D | rtp_admm_methods.F | 298 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)
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H A D | qs_scf_initialization.F | 565 … 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)
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H A D | qs_force.F | 142 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)
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H A D | qs_ks_methods.F | 978 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | optbas_opt_utils.F | 106 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)
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H A D | admm_methods.F | 455 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 …]
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H A D | rtp_admm_methods.F | 290 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)
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H A D | qs_scf_initialization.F | 565 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)
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H A D | qs_force.F | 141 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)
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H A D | qs_ks_methods.F | 958 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | rt_propagation.F | 401 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | rt_propagation.F | 403 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
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