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min_basis_set.F
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min_basis_set.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief generate or use from input minimal basis set
!> \par History
!> 03.2023 created [JGH]
!> \author JGH
! **************************************************************************************************
MODULE min_basis_set
USE basis_set_container_types, ONLY: add_basis_set_to_container
USE basis_set_types, ONLY: &
allocate_sto_basis_set, create_gto_from_sto_basis, create_primitive_basis_set, &
deallocate_gto_basis_set, deallocate_sto_basis_set, get_gto_basis_set, gto_basis_set_type, &
init_orb_basis_set, set_sto_basis_set, srules, sto_basis_set_type
USE cp_control_types, ONLY: dft_control_type
USE kinds, ONLY: default_string_length,&
dp
USE periodic_table, ONLY: get_ptable_info,&
ptable
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_interactions, ONLY: init_interaction_radii_orb_basis
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'min_basis_set'
PUBLIC :: create_minbas_set
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param unit_nr ...
!> \param basis_type ...
!> \param primitive ...
! **************************************************************************************************
SUBROUTINE create_minbas_set(qs_env, unit_nr, basis_type, primitive)
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
INTEGER, INTENT(IN), OPTIONAL :: primitive
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bname, btype
INTEGER :: ikind, lb, mao, ne, ngau, nkind, nprim, &
nsgf, ub, z
INTEGER, DIMENSION(0:3) :: elcon
INTEGER, DIMENSION(:), POINTER :: econf
REAL(KIND=dp) :: zval
TYPE(dft_control_type), POINTER :: dft_control
TYPE(gto_basis_set_type), POINTER :: pbasis, refbasis
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), POINTER :: qs_kind
IF (PRESENT(basis_type)) THEN
btype = TRIM(basis_type)
ELSE
btype = "MIN"
END IF
IF (PRESENT(primitive)) THEN
nprim = primitive
ELSE
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)
nkind = SIZE(qs_kind_set)
DO ikind = 1, nkind
qs_kind => qs_kind_set(ikind)
CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, ielement=z)
NULLIFY (refbasis, pbasis)
CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type=btype)
IF (.NOT. ASSOCIATED(refbasis)) THEN
CALL get_qs_kind(qs_kind=qs_kind, mao=mao)
! generate a minimal basis set
elcon = 0
lb = LBOUND(econf, 1)
ub = UBOUND(econf, 1)
ne = ub - lb
elcon(0:ne) = econf(lb:ub)
IF (nprim > 0) THEN
ngau = nprim
CALL create_min_basis(refbasis, z, elcon, mao, ngau)
CALL create_primitive_basis_set(refbasis, pbasis)
CALL init_interaction_radii_orb_basis(pbasis, dft_control%qs_control%eps_pgf_orb)
CALL add_basis_set_to_container(qs_kind%basis_sets, pbasis, btype)
CALL deallocate_gto_basis_set(refbasis)
ELSE
! STO-3G
ngau = 3
CALL create_min_basis(refbasis, z, elcon, mao, ngau)
CALL init_interaction_radii_orb_basis(refbasis, dft_control%qs_control%eps_pgf_orb)
CALL add_basis_set_to_container(qs_kind%basis_sets, refbasis, btype)
END IF
CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type=btype)
END IF
IF (unit_nr > 0) THEN
CALL get_gto_basis_set(refbasis, name=bname, nsgf=nsgf)
WRITE (unit_nr, '(T2,A,A,T14,A,I4,T40,A,A24)') "Kind: ", element_symbol, "NBasFun: ", nsgf, &
"Reference Basis: ", ADJUSTL(TRIM(bname))
END IF
END DO
END SUBROUTINE create_minbas_set
! **************************************************************************************************
!> \brief Creates a minimal basis set based on Slater rules
!> \param min_basis_set ...
!> \param zval ...
!> \param econf ...
!> \param mao ...
!> \param ngau ...
!> \par History
!> 03.2023 created [JGH]
! **************************************************************************************************
SUBROUTINE create_min_basis(min_basis_set, zval, econf, mao, ngau)
TYPE(gto_basis_set_type), POINTER :: min_basis_set
INTEGER, INTENT(IN) :: zval
INTEGER, DIMENSION(0:3) :: econf
INTEGER, INTENT(IN) :: mao, ngau
CHARACTER(len=1), DIMENSION(0:3), PARAMETER :: lnam = (/"S", "P", "D", "F"/)
CHARACTER(len=6) :: str
CHARACTER(len=6), DIMENSION(:), POINTER :: sym
CHARACTER(LEN=default_string_length) :: bname
INTEGER :: i, iss, l, lm, n, nmao, nn, nss
INTEGER, DIMENSION(0:3) :: nae, nco, npe
INTEGER, DIMENSION(4, 7) :: ne
INTEGER, DIMENSION(:), POINTER :: lq, nq
REAL(KIND=dp), DIMENSION(:), POINTER :: zet
TYPE(sto_basis_set_type), POINTER :: sto_basis_set
CPASSERT(.NOT. ASSOCIATED(min_basis_set))
NULLIFY (sto_basis_set)
! electronic configuration
ne = 0
DO l = 1, 4
nn = 2*(l - 1) + 1
DO i = l, 7
ne(l, i) = ptable(zval)%e_conv(l - 1) - 2*nn*(i - l)
ne(l, i) = MAX(ne(l, i), 0)
ne(l, i) = MIN(ne(l, i), 2*nn)
END DO
END DO
! STO definition
nae = 0
npe = 0
DO l = 0, 3
nn = 2*(2*l + 1)
nae(l) = ptable(zval)%e_conv(l)/nn
IF (MOD(ptable(zval)%e_conv(l), nn) /= 0) nae(l) = nae(l) + 1
npe(l) = econf(l)/nn
IF (MOD(econf(l), nn) /= 0) npe(l) = npe(l) + 1
END DO
CPASSERT(ALL(nae - npe >= 0))
nco = nae - npe
! MAO count
nmao = 0
DO l = 0, 3
nmao = nmao + npe(l)*(2*l + 1)
END DO
IF (mao > nmao) THEN
nmao = mao - nmao
SELECT CASE (nmao)
CASE (1)
npe(0) = npe(0) + 1
CASE (2)
npe(0) = npe(0) + 2
CASE (3)
npe(1) = npe(1) + 1
CASE (4)
npe(0) = npe(0) + 1
npe(1) = npe(1) + 1
CASE (5)
IF (npe(2) == 0) THEN
npe(2) = npe(2) + 1
ELSE
npe(0) = npe(0) + 2
npe(1) = npe(1) + 1
END IF
CASE (6)
npe(0) = npe(0) + 1
npe(2) = npe(2) + 1
CASE (7)
npe(0) = npe(0) + 2
npe(2) = npe(2) + 1
CASE (8)
npe(0) = npe(0) + 3
npe(2) = npe(2) + 1
CASE (9)
npe(0) = npe(0) + 1
npe(1) = npe(1) + 1
npe(2) = npe(2) + 1
CASE DEFAULT
CPABORT("Default setting of minimal basis failed")
END SELECT
CALL cp_warn(__LOCATION__, "Reference basis has been adjusted according to MAO value.")
END IF
! All shells should have at least 1 function
lm = 0
DO l = 0, 3
IF (npe(l) > 0) lm = l
END DO
DO l = 0, lm
IF (npe(l) == 0) npe(l) = 1
END DO
nss = SUM(npe)
ALLOCATE (sym(nss), lq(nss), nq(nss), zet(nss))
iss = 0
DO l = 0, 3
DO i = 1, npe(l)
iss = iss + 1
lq(iss) = l
n = nco(l) + l
nq(iss) = n + i
str = " "
WRITE (str(5:5), FMT='(I1)') nq(iss)
str(6:6) = lnam(l)
sym(iss) = str
zet(iss) = srules(zval, ne, nq(iss), lq(iss))
END DO
END DO
bname = ADJUSTR(ptable(zval)%symbol)//"_MBas"
CALL allocate_sto_basis_set(sto_basis_set)
CALL set_sto_basis_set(sto_basis_set, name=bname, nshell=nss, nq=nq, &
lq=lq, zet=zet, symbol=sym)
CALL create_gto_from_sto_basis(sto_basis_set, min_basis_set, ngau)
min_basis_set%norm_type = 2
CALL init_orb_basis_set(min_basis_set)
CALL deallocate_sto_basis_set(sto_basis_set)
DEALLOCATE (sym, lq, nq, zet)
END SUBROUTINE create_min_basis
! **************************************************************************************************
END MODULE min_basis_set