From 8960cd3cd71e4cd3ebd1c313046848e070e5060c Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Fri, 6 Dec 2024 12:20:16 +0100 Subject: [PATCH] ADMM initialization only if HFX present (GS or RPA) (#3797) --- src/cp_control_utils.F | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F index 205ee377a9..fb7ac7d197 100644 --- a/src/cp_control_utils.F +++ b/src/cp_control_utils.F @@ -109,15 +109,16 @@ SUBROUTINE read_dft_control(dft_control, dft_section) DIMENSION(:), POINTER :: tmpstringlist INTEGER :: admmtype, excitations, irep, isize, & method_id, nrep, xc_deriv_method_id - LOGICAL :: do_ot, do_rtp, exopt1, exopt2, exopt3, & - explicit, is_present, l_param, not_SE, & + LOGICAL :: do_hfx, do_ot, do_rpa_admm, do_rtp, & + exopt1, exopt2, exopt3, explicit, & + is_present, l_param, not_SE, & was_present REAL(KIND=dp) :: density_cut, gradient_cut, tau_cut REAL(KIND=dp), DIMENSION(:), POINTER :: pol TYPE(cp_logger_type), POINTER :: logger - TYPE(section_vals_type), POINTER :: maxwell_section, sccs_section, & - scf_section, tmp_section, & - xc_fun_section, xc_section + TYPE(section_vals_type), POINTER :: hfx_section, maxwell_section, & + sccs_section, scf_section, & + tmp_section, xc_fun_section, xc_section was_present = .FALSE. @@ -238,6 +239,12 @@ SUBROUTINE read_dft_control(dft_control, dft_section) !! check if we do wavefunction fitting tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD") CALL section_vals_get(tmp_section, explicit=is_present) + ! + hfx_section => section_vals_get_subs_vals(xc_section, "HF") + CALL section_vals_get(hfx_section, explicit=do_hfx) + CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm) + is_present = is_present .AND. (do_hfx .OR. do_rpa_admm) + ! dft_control%do_admm = is_present dft_control%do_admm_mo = .FALSE. dft_control%do_admm_dm = .FALSE.