diff --git a/src/basis_set_output.F b/src/basis_set_output.F index 72b197238c..cc6a8dba9a 100644 --- a/src/basis_set_output.F +++ b/src/basis_set_output.F @@ -60,7 +60,7 @@ SUBROUTINE print_basis_set_file(qs_env, base_section) INTEGER, SAVE :: ncalls = 0 TYPE(cp_logger_type), POINTER :: logger TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, orb_basis, & - p_lri_aux_basis, ri_aux_basis, ri_hfx_basis, ri_hxc_basis, ri_xas_basis + p_lri_aux_basis, ri_aux_basis, ri_hfx_basis, ri_hxc_basis, ri_xas_basis, tda_hfx_basis TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set TYPE(qs_kind_type), POINTER :: qs_kind @@ -96,6 +96,7 @@ SUBROUTINE print_basis_set_file(qs_env, base_section) CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX") CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT") CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS") + CALL get_qs_kind(qs_kind, basis_set=tda_hfx_basis, basis_type="TDA_HFX") IF (ounit > 0) THEN IF (ASSOCIATED(orb_basis)) THEN bname = "local_orbital" @@ -129,6 +130,10 @@ SUBROUTINE print_basis_set_file(qs_env, base_section) bname = "local_ri_hfx" CALL basis_out(ri_hfx_basis, element_symbol, bname, iunit) END IF + IF (ASSOCIATED(tda_hfx_basis)) THEN + bname = "local_tda_hfx" + CALL basis_out(tda_hfx_basis, element_symbol, bname, iunit) + END IF END IF END DO diff --git a/src/min_basis_set.F b/src/min_basis_set.F index bf46201294..9fafa73730 100644 --- a/src/min_basis_set.F +++ b/src/min_basis_set.F @@ -76,6 +76,9 @@ SUBROUTINE create_minbas_set(qs_env, unit_nr, basis_type, primitive) nprim = -1 END IF + IF (unit_nr > 0) THEN + WRITE (unit_nr, '(T2,A,T60,A21)') "Generate MINBAS set", ADJUSTR(TRIM(btype)) + END IF ! check for or generate reference basis CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set) CALL get_qs_env(qs_env, dft_control=dft_control) diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index 365d09ee2e..cb1f02d666 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -66,8 +66,7 @@ MODULE qs_tddfpt2_methods USE qs_kernel_types, ONLY: full_kernel_env_type,& kernel_env_type,& release_kernel_env - USE qs_kind_types, ONLY: get_qs_kind_set,& - qs_kind_type + USE qs_kind_types, ONLY: qs_kind_type USE qs_mo_types, ONLY: mo_set_type USE qs_scf_methods, ONLY: eigensolver USE qs_scf_types, ONLY: qs_scf_env_type @@ -238,7 +237,7 @@ SUBROUTINE tddfpt(qs_env, calc_forces) END IF CALL tddfpt_header(log_unit) - CALL kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section) + CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section) ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals NULLIFY (gs_mos) @@ -743,25 +742,20 @@ END SUBROUTINE tddfpt_input ! ************************************************************************************************** !> \brief ... -!> \param qs_env ... !> \param log_unit ... !> \param dft_control ... !> \param tddfpt_control ... !> \param xc_section ... ! ************************************************************************************************** - SUBROUTINE kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section) - TYPE(qs_environment_type), POINTER :: qs_env + SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section) INTEGER, INTENT(IN) :: log_unit TYPE(dft_control_type), POINTER :: dft_control TYPE(tddfpt2_control_type), POINTER :: tddfpt_control TYPE(section_vals_type), POINTER :: xc_section CHARACTER(LEN=4) :: ktype - INTEGER :: nbas_admm, nbas_hfxsr, nbas_lri LOGICAL :: lsd - TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set - CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set) lsd = (dft_control%nspins > 1) IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN ktype = "FULL" @@ -770,10 +764,7 @@ SUBROUTINE kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section CALL xc_write(log_unit, xc_section, lsd) IF (tddfpt_control%do_hfx) THEN IF (tddfpt_control%do_admm) THEN - CALL get_qs_kind_set(qs_kind_set, nsgf=nbas_admm, basis_type="AUX_FIT") WRITE (log_unit, "(T2,A,T62,A19)") "KERNEL|", "ADMM Exact Exchange" - WRITE (log_unit, "(T2,A,T41,A,T72,I9)") & - "KERNEL|", "Number of ADMM basis functions", nbas_admm IF (tddfpt_control%admm_xc_correction) THEN WRITE (log_unit, "(T2,A,T60,A21)") "KERNEL|", "Apply ADMM Kernel XC Correction" END IF @@ -785,19 +776,13 @@ SUBROUTINE kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section END IF END IF IF (tddfpt_control%do_hfxsr) THEN - CALL get_qs_kind_set(qs_kind_set, nsgf=nbas_hfxsr, basis_type="TDA_HFX") WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Short range HFX approximation" - WRITE (log_unit, "(T2,A,T38,A,T72,I9)") & - "KERNEL|", "Number of TDA-X SR basis functions", nbas_hfxsr END IF IF (tddfpt_control%do_hfxlr) THEN WRITE (log_unit, "(T2,A,T43,A38)") "KERNEL|", "Long range HFX approximation" END IF IF (tddfpt_control%do_lrigpw) THEN - CALL get_qs_kind_set(qs_kind_set, nsgf=nbas_lri, basis_type="P_LRI_AUX") WRITE (log_unit, "(T2,A,T42,A39)") "KERNEL|", "LRI approximation of transition density" - WRITE (log_unit, "(T2,A,T39,A,T72,I9)") & - "KERNEL|", "Number of TDA-LRI basis functions", nbas_hfxsr END IF END IF ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN