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Output number of basis functions for TDA kernel calculations (#3426)

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Juerg Hutter 2024-05-23 11:43:52 +02:00 • committed by GitHub
parent 1525b05187
commit 67d2f81faf
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2 changed files with 667 additions and 623 deletions
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1267
data/BASIS_MOLOPT_UZH
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23
src/qs_tddfpt2_methods.F
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@ -66,7 +66,8 @@ MODULE qs_tddfpt2_methods
USE qs_kernel_types, ONLY: full_kernel_env_type,&
kernel_env_type,&
release_kernel_env
USE qs_kind_types, ONLY: qs_kind_type
USE qs_kind_types, ONLY: get_qs_kind_set,&
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
@ -121,7 +122,7 @@ MODULE qs_tddfpt2_methods
INTEGER, PARAMETER, PRIVATE :: nderivs = 3
INTEGER, PARAMETER, PRIVATE :: maxspins = 2
PUBLIC :: tddfpt, tddfpt_energies, tddfpt_input, kernel_info
PUBLIC :: tddfpt, tddfpt_energies, tddfpt_input
! **************************************************************************************************
@ -237,7 +238,7 @@ CONTAINS
END IF
CALL tddfpt_header(log_unit)
CALL kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
CALL kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section)
! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
NULLIFY (gs_mos)
@ -742,20 +743,25 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param log_unit ...
!> \param dft_control ...
!> \param tddfpt_control ...
!> \param xc_section ...
! **************************************************************************************************
SUBROUTINE kernel_info(log_unit, dft_control, tddfpt_control, xc_section)
SUBROUTINE kernel_info(qs_env, log_unit, dft_control, tddfpt_control, xc_section)
TYPE(qs_environment_type), POINTER :: qs_env
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"
@ -764,7 +770,10 @@ CONTAINS
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
@ -776,13 +785,19 @@ CONTAINS
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