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auto_basis.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Automatic generation of auxiliary basis sets of different kind
!> \author JGH
!>
!> <b>Modification history:</b>
!> - 11.2017 creation [JGH]
! **************************************************************************************************
MODULE auto_basis
USE aux_basis_set, ONLY: create_aux_basis
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type,&
sort_gto_basis_set
USE bibliography, ONLY: Stoychev2016,&
cite_reference
USE kinds, ONLY: default_string_length,&
dp
USE mathconstants, ONLY: dfac,&
fac,&
gamma1,&
pi,&
rootpi
USE orbital_pointers, ONLY: init_orbital_pointers
USE periodic_table, ONLY: get_ptable_info
USE powell, ONLY: opt_state_type,&
powell_optimize
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'auto_basis'
PUBLIC :: create_ri_aux_basis_set, create_aux_fit_basis_set, create_lri_aux_basis_set
CONTAINS
! **************************************************************************************************
!> \brief Create a RI_AUX basis set using some heuristics
!> \param ri_aux_basis_set ...
!> \param qs_kind ...
!> \param basis_cntrl ...
!> \param basis_type ...
!> \param basis_sort ...
!> \date 01.11.2017
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
TYPE(gto_basis_set_type), POINTER :: ri_aux_basis_set
TYPE(qs_kind_type), INTENT(IN) :: qs_kind
INTEGER, INTENT(IN) :: basis_cntrl
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: basis_type
INTEGER, INTENT(IN), OPTIONAL :: basis_sort
CHARACTER(len=*), PARAMETER :: routineN = 'create_ri_aux_basis_set', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bsname
INTEGER :: i, j, jj, l, laux, linc, lmax, lval, lx, &
nsets, nx, z
INTEGER, DIMENSION(0:18) :: nval
INTEGER, DIMENSION(0:9, 1:20) :: nl
INTEGER, DIMENSION(1:3) :: ls1, ls2, npgf
INTEGER, DIMENSION(:), POINTER :: econf
REAL(KIND=dp) :: xv, zval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: zet
REAL(KIND=dp), DIMENSION(0:18) :: bv, bval, fv, peff, pend, pmax, pmin
REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin
REAL(KIND=dp), DIMENSION(3) :: amax, amin, bmin
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
!
CALL cite_reference(Stoychev2016)
!
bv(0:18) = (/1.8_dp, 2.0_dp, 2.2_dp, 2.2_dp, 2.3_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, &
3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp/)
fv(0:18) = (/20.0_dp, 4.0_dp, 4.0_dp, 3.5_dp, 2.5_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, &
2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp/)
!
CPASSERT(.NOT. ASSOCIATED(ri_aux_basis_set))
NULLIFY (orb_basis_set)
IF (.NOT. PRESENT(basis_type)) THEN
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
ELSE
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type=basis_type)
ENDIF
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
!Note: RI basis coud require lmax up to 2*orb_lmax. This ensures that all orbital pointers
! are properly initialized before building the basis
CALL init_orbital_pointers(2*lmax)
CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff)
CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, ielement=z)
lval = 0
DO l = 0, MAXVAL(UBOUND(econf))
IF (econf(l) > 0) lval = l
END DO
IF (SUM(econf) /= NINT(zval)) THEN
CPWARN("Valence charge and electron configuration not consistent")
END IF
pend = 0.0_dp
linc = 1
IF (z > 18) linc = 2
SELECT CASE (basis_cntrl)
CASE (0)
laux = MAX(2*lval, lmax + linc)
CASE (1)
laux = MAX(2*lval, lmax + linc)
CASE (2)
laux = MAX(2*lval, lmax + linc + 1)
CASE (3)
laux = MAX(2*lmax, lmax + linc + 2)
CASE DEFAULT
CPABORT("Invalid value of control variable")
END SELECT
!
DO l = 2*lmax + 1, laux
xv = peff(2*lmax)
pmin(l) = xv
pmax(l) = xv
peff(l) = xv
pend(l) = xv
END DO
!
DO l = 0, laux
IF (l <= 2*lval) THEN
pend(l) = MIN(fv(l)*peff(l), pmax(l))
bval(l) = 1.8_dp
ELSE
pend(l) = peff(l)
bval(l) = bv(l)
END IF
xv = LOG(pend(l)/pmin(l))/LOG(bval(l)) + 1.e-10_dp
nval(l) = MAX(CEILING(xv), 0)
END DO
! first set include valence only
nsets = 1
ls1(1) = 0
ls2(1) = lval
DO l = lval + 1, laux
IF (nval(l) < nval(lval) - 1) EXIT
ls2(1) = l
END DO
! second set up to 2*lval
IF (laux > ls2(1)) THEN
IF (lval == 0 .OR. 2*lval <= ls2(1) + 1) THEN
nsets = 2
ls1(2) = ls2(1) + 1
ls2(2) = laux
ELSE
nsets = 2
ls1(2) = ls2(1) + 1
ls2(2) = MIN(2*lval, laux)
lx = ls2(2)
DO l = lx + 1, laux
IF (nval(l) < nval(lx) - 1) EXIT
ls2(2) = l
END DO
IF (laux > ls2(2)) THEN
nsets = 3
ls1(3) = ls2(2) + 1
ls2(3) = laux
END IF
END IF
END IF
!
amax = 0.0
amin = HUGE(0.0_dp)
bmin = HUGE(0.0_dp)
DO i = 1, nsets
DO j = ls1(i), ls2(i)
amax(i) = MAX(amax(i), pend(j))
amin(i) = MIN(amin(i), pmin(j))
bmin(i) = MIN(bmin(i), bval(j))
END DO
xv = LOG(amax(i)/amin(i))/LOG(bmin(i)) + 1.e-10_dp
npgf(i) = MAX(CEILING(xv), 0)
END DO
nx = MAXVAL(npgf(1:nsets))
ALLOCATE (zet(nx, nsets))
zet = 0.0_dp
nl = 0
DO i = 1, nsets
DO j = 1, npgf(i)
jj = npgf(i) - j + 1
zet(jj, i) = amin(i)*bmin(i)**(j - 1)
END DO
DO l = ls1(i), ls2(i)
nl(l, i) = nval(l)
END DO
END DO
bsname = TRIM(element_symbol)//"-RI-AUX-"//TRIM(orb_basis_set%name)
!
CALL create_aux_basis(ri_aux_basis_set, bsname, nsets, ls1, ls2, nl, npgf, zet)
DEALLOCATE (zet)
IF (PRESENT(basis_sort)) THEN
CALL sort_gto_basis_set(ri_aux_basis_set, basis_sort)
ENDIF
END IF
END SUBROUTINE create_ri_aux_basis_set
! **************************************************************************************************
!> \brief Create a LRI_AUX basis set using some heuristics
!> \param lri_aux_basis_set ...
!> \param qs_kind ...
!> \param basis_cntrl ...
!> \param exact_1c_terms ...
!> \date 01.11.2017
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms)
TYPE(gto_basis_set_type), POINTER :: lri_aux_basis_set
TYPE(qs_kind_type), INTENT(IN) :: qs_kind
INTEGER, INTENT(IN) :: basis_cntrl
LOGICAL, INTENT(IN) :: exact_1c_terms
CHARACTER(len=*), PARAMETER :: routineN = 'create_lri_aux_basis_set', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bsname
INTEGER :: i, j, l, laux, linc, lm, lmax, lval, n1, &
n2, nsets, z
INTEGER, DIMENSION(0:18) :: nval
INTEGER, DIMENSION(0:9, 1:50) :: nl
INTEGER, DIMENSION(1:50) :: ls1, ls2, npgf
INTEGER, DIMENSION(:), POINTER :: econf
REAL(KIND=dp) :: xv, zval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: zet
REAL(KIND=dp), DIMENSION(0:18) :: bval, peff, pend, pmax, pmin
REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin
REAL(KIND=dp), DIMENSION(4) :: bv, bx
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
!
bv(1:4) = (/2.00_dp, 1.90_dp, 1.80_dp, 1.80_dp/)
bx(1:4) = (/2.60_dp, 2.40_dp, 2.20_dp, 2.20_dp/)
!
CPASSERT(.NOT. ASSOCIATED(lri_aux_basis_set))
NULLIFY (orb_basis_set)
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff)
CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, ielement=z)
lval = 0
DO l = 0, MAXVAL(UBOUND(econf))
IF (econf(l) > 0) lval = l
END DO
IF (SUM(econf) /= NINT(zval)) THEN
CPWARN("Valence charge and electron configuration not consistent")
END IF
!
pend = 0.0_dp
linc = 1
IF (z > 18) linc = 2
SELECT CASE (basis_cntrl)
CASE (0)
laux = MAX(2*lval, lmax + linc)
laux = MIN(laux, 2 + linc)
CASE (1)
laux = MAX(2*lval, lmax + linc)
laux = MIN(laux, 3 + linc)
CASE (2)
laux = MAX(2*lval, lmax + linc + 1)
laux = MIN(laux, 4 + linc)
CASE (3)
laux = MAX(2*lval, lmax + linc + 1)
laux = MIN(laux, 4 + linc)
CASE DEFAULT
CPABORT("Invalid value of control variable")
END SELECT
!
DO l = 2*lmax + 1, laux
pmin(l) = pmin(2*lmax)
pmax(l) = pmax(2*lmax)
peff(l) = peff(2*lmax)
END DO
!
IF (exact_1c_terms) THEN
DO l = 0, laux
IF (l <= lval + 1) THEN
pend(l) = zmax(l) + 1.0_dp
bval(l) = bv(basis_cntrl + 1)
ELSE
pend(l) = 2.0_dp*peff(l)
bval(l) = bx(basis_cntrl + 1)
END IF
pmin(l) = zmin(l)
xv = LOG(pend(l)/pmin(l))/LOG(bval(l)) + 1.e-10_dp
nval(l) = MAX(CEILING(xv), 0)
bval(l) = (pend(l)/pmin(l))**(1._dp/nval(l))
END DO
ELSE
DO l = 0, laux
IF (l <= lval + 1) THEN
pend(l) = pmax(l)
bval(l) = bv(basis_cntrl + 1)
pmin(l) = zmin(l)
ELSE
pend(l) = 4.0_dp*peff(l)
bval(l) = bx(basis_cntrl + 1)
END IF
xv = LOG(pend(l)/pmin(l))/LOG(bval(l)) + 1.e-10_dp
nval(l) = MAX(CEILING(xv), 0)
bval(l) = (pend(l)/pmin(l))**(1._dp/nval(l))
END DO
END IF
!
lm = MIN(2*lval, 3)
n1 = MAXVAL(nval(0:lm))
n2 = MAXVAL(nval(lm + 1:laux))
nsets = n1 + n2
ALLOCATE (zet(1, nsets))
zet = 0.0_dp
nl = 0
j = MAXVAL(MAXLOC(nval(0:lm)))
DO i = 1, n1
ls1(i) = 0
ls2(i) = lm
npgf(i) = 1
zet(1, i) = pmin(j)*bval(j)**(i - 1)
DO l = 0, lm
nl(l, i) = 1
END DO
END DO
j = lm + 1
DO i = n1 + 1, nsets
ls1(i) = lm + 1
ls2(i) = laux
npgf(i) = 1
zet(1, i) = pmin(j)*bval(j)**(i - n1 - 1)
DO l = lm + 1, laux
nl(l, i) = 1
END DO
END DO
!
bsname = TRIM(element_symbol)//"-LRI-AUX-"//TRIM(orb_basis_set%name)
!
CALL create_aux_basis(lri_aux_basis_set, bsname, nsets, ls1, ls2, nl, npgf, zet)
!
DEALLOCATE (zet)
END IF
END SUBROUTINE create_lri_aux_basis_set
! **************************************************************************************************
!> \brief Create a AUX_FIT basis set using some heuristics
!> \param aux_fit_basis ...
!> \param qs_kind ...
!> \param basis_cntrl ...
!> \date 01.11.2017
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_aux_fit_basis_set(aux_fit_basis, qs_kind, basis_cntrl)
TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
TYPE(qs_kind_type), INTENT(IN) :: qs_kind
INTEGER, INTENT(IN) :: basis_cntrl
CHARACTER(len=*), PARAMETER :: routineN = 'create_aux_fit_basis_set', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bsname
INTEGER :: i, iset, l, laux, lmax, lval, maxpgf, &
mx, nf, np, nsets, nx, z
INTEGER, DIMENSION(0:9) :: nfun, nval
INTEGER, DIMENSION(0:9, 1:20) :: nl
INTEGER, DIMENSION(1:20) :: lset, npgf
INTEGER, DIMENSION(:), POINTER :: econf
REAL(KIND=dp) :: amet, z1, z2, zvel
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gcval, zet
REAL(KIND=dp), DIMENSION(0:9) :: zeff, zmax, zmin
REAL(KIND=dp), DIMENSION(25) :: afit, xval
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(opt_state_type) :: ostate
!
CPABORT("Automatic basis set generation not activated")
!
CPASSERT(.NOT. ASSOCIATED(aux_fit_basis))
NULLIFY (orb_basis_set)
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
CALL get_qs_kind(qs_kind, zeff=zvel, elec_conf=econf, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, ielement=z)
lval = 0
DO l = 0, MAXVAL(UBOUND(econf))
IF (econf(l) > 0) lval = l
END DO
IF (SUM(econf) /= NINT(zvel)) THEN
CPWARN("Valence charge and electron configuration not consistent")
END IF
nval = 0
DO l = 0, lval
nx = econf(l)
DO
IF (nx > 0) THEN
nval(l) = nval(l) + 1
nx = nx - 2*(2*l + 1)
ELSE
EXIT
END IF
END DO
END DO
nfun = nval
SELECT CASE (basis_cntrl)
CASE (0)
laux = lval
DO l = 0, lval
nfun(l) = nfun(l) + 1
END DO
CASE (1)
laux = MIN(lval + 1, lmax)
DO l = 0, lval
nfun(l) = nfun(l) + 1
END DO
IF (laux > lval) nfun(laux) = 1
CASE (2)
laux = MIN(lval + 1, lmax)
DO l = 0, lval
nfun(l) = nfun(l) + 2
END DO
IF (laux > lval) nfun(laux) = 1
CASE (3)
laux = MIN(lval + 2, lmax)
DO l = 0, lval
nfun(l) = nfun(l) + 3
END DO
IF (laux > lval) nfun(lval + 1) = 2
IF (laux > lval + 1) nfun(laux) = 1
CASE DEFAULT
CPABORT("Invalid value of control variable")
END SELECT
!
nsets = 0
maxpgf = 0
DO l = 0, lval
z1 = MAX(zmin(l), 0.10_dp + l*0.025_dp)
z2 = zmax(l)
mx = CEILING(LOG(z2/z1)/LOG(5.0_dp))
IF (nval(l) > 1) THEN
nsets = nsets + 2
maxpgf = MAX(maxpgf, nval(l), mx, 3)
ELSEIF (nval(l) == 1) THEN
nsets = nsets + 1
maxpgf = MAX(maxpgf, mx, 3)
END IF
DO i = nval(l) + 1, nfun(l)
maxpgf = MAX(maxpgf, mx, 1)
nsets = nsets + 1
END DO
END DO
DO l = lval + 1, laux
maxpgf = MAX(maxpgf, 1)
nsets = nsets + nfun(l)
END DO
!
ALLOCATE (zet(maxpgf, nsets))
zet = 0.0_dp
nl = 0
iset = 0
DO l = 0, laux
amet = 2.50_dp
! optimize exponensts
z1 = MAX(zmin(l), 0.20_dp + l*0.025_dp)
z2 = zmax(l)
mx = CEILING(LOG(z2/z1)/LOG(4.0_dp))
IF (nval(l) > 1) THEN
nx = MAX(nfun(l), mx, 3)
ELSE IF (nval(l) == 1) THEN
nx = MAX(nfun(l), mx, 2)
ELSE
nx = nfun(l)
END IF
CPASSERT(nx <= 25)
! Powell optimizer
CALL get_basis_functions(orb_basis_set, l, np, nf, zval, gcval)
ostate%nf = 0
ostate%nvar = nx
xval(:) = 5.00_dp
xval(1) = z1
ostate%rhoend = 1.e-8_dp
ostate%rhobeg = 5.e-1_dp
ostate%maxfun = 1000
ostate%iprint = 0
ostate%unit = 0
ostate%state = 0
DO
IF (ostate%state == 2) THEN
afit(1) = xval(1)
DO i = 2, nx
afit(i) = afit(i - 1)*xval(i)
END DO
CALL overlap_maximum(l, np, nf, zval, gcval, nx, afit, amet, ostate%f)
CALL neb_potential(xval, ostate%nvar, ostate%f)
END IF
IF (ostate%state == -1) EXIT
CALL powell_optimize(ostate%nvar, xval, ostate)
END DO
ostate%state = 8
CALL powell_optimize(ostate%nvar, xval, ostate)
afit(1) = xval(1)
DO i = 2, nx
afit(i) = afit(i - 1)*xval(i)
END DO
DEALLOCATE (zval, gcval)
!
IF (nval(l) > 1) THEN
! split set
iset = iset + 1
lset(iset) = l
npgf(iset) = nx - 1
nl(l, iset) = nval(l) - 1
zet(1:nx - 1, iset) = afit(1:nx - 1)
! new set
iset = iset + 1
lset(iset) = l
npgf(iset) = nx - 1
nl(l, iset) = 1
zet(1:nx - 1, iset) = afit(2:nx)
DO i = 1, nfun(l) - 2
iset = iset + 1
lset(iset) = l
npgf(iset) = 1
zet(1, iset) = afit(nx - i + 1)
nl(l, iset) = 1
END DO
ELSEIF (nval(l) == 1) THEN
iset = iset + 1
lset(iset) = l
npgf(iset) = nx
zet(1:nx, iset) = afit(1:nx)
nl(l, iset) = 1
DO i = 1, nfun(l) - 1
iset = iset + 1
lset(iset) = l
npgf(iset) = 1
zet(1, iset) = afit(nx - i + 1)
nl(l, iset) = 1
END DO
ELSE
DO i = 1, nfun(l)
iset = iset + 1
lset(iset) = l
npgf(iset) = 1
zet(1, iset) = afit(i)
nl(l, iset) = 1
END DO
END IF
END DO
!
bsname = TRIM(element_symbol)//"-AUX-FIT-"//TRIM(orb_basis_set%name)
!
CALL create_aux_basis(aux_fit_basis, bsname, nsets, lset, lset, nl, npgf, zet)
!
DEALLOCATE (zet)
!
END IF
END SUBROUTINE create_aux_fit_basis_set
! **************************************************************************************************
!> \brief ...
!> \param basis_set ...
!> \param lmax ...
!> \param zmin ...
!> \param zmax ...
!> \param zeff ...
! **************************************************************************************************
SUBROUTINE get_basis_keyfigures(basis_set, lmax, zmin, zmax, zeff)
TYPE(gto_basis_set_type), POINTER :: basis_set
INTEGER, INTENT(OUT) :: lmax
REAL(KIND=dp), DIMENSION(0:9), INTENT(OUT) :: zmin, zmax, zeff
CHARACTER(len=*), PARAMETER :: routineN = 'get_basis_keyfigures', &
routineP = moduleN//':'//routineN
INTEGER :: i, ipgf, iset, ishell, j, l, nset
INTEGER, DIMENSION(:), POINTER :: lm, npgf, nshell
INTEGER, DIMENSION(:, :), POINTER :: lshell
REAL(KIND=dp) :: aeff, gcca, gccb, kval, rexp, rint, rno, &
zeta
REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
CALL get_gto_basis_set(gto_basis_set=basis_set, &
nset=nset, &
nshell=nshell, &
npgf=npgf, &
l=lshell, &
lmax=lm, &
zet=zet, &
gcc=gcc)
lmax = MAXVAL(lm)
CPASSERT(lmax <= 9)
zmax = 0.0_dp
zmin = HUGE(0.0_dp)
zeff = 0.0_dp
DO iset = 1, nset
! zmin zmax
DO ipgf = 1, npgf(iset)
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
zeta = zet(ipgf, iset)
zmax(l) = MAX(zmax(l), zeta)
zmin(l) = MIN(zmin(l), zeta)
END DO
END DO
! zeff
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
kval = fac(l + 1)**2*2._dp**(2*l + 1)/fac(2*l + 2)
rexp = 0.0_dp
rno = 0.0_dp
DO i = 1, npgf(iset)
gcca = gcc(i, ishell, iset)
DO j = 1, npgf(iset)
zeta = zet(i, iset) + zet(j, iset)
gccb = gcc(j, ishell, iset)
rint = 0.5_dp*fac(l + 1)/zeta**(l + 2)
rexp = rexp + gcca*gccb*rint
rint = rootpi*0.5_dp**(l + 2)*dfac(2*l + 1)/zeta**(l + 1.5_dp)
rno = rno + gcca*gccb*rint
END DO
END DO
rexp = rexp/rno
aeff = (fac(l + 1)/dfac(2*l + 1))**2*2._dp**(2*l + 1)/(pi*rexp**2)
zeff(l) = MAX(zeff(l), aeff)
END DO
END DO
END SUBROUTINE get_basis_keyfigures
! **************************************************************************************************
!> \brief ...
!> \param lmax ...
!> \param zmin ...
!> \param zmax ...
!> \param zeff ...
!> \param pmin ...
!> \param pmax ...
!> \param peff ...
! **************************************************************************************************
SUBROUTINE get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff)
INTEGER, INTENT(IN) :: lmax
REAL(KIND=dp), DIMENSION(0:9), INTENT(IN) :: zmin, zmax, zeff
REAL(KIND=dp), DIMENSION(0:18), INTENT(OUT) :: pmin, pmax, peff
CHARACTER(len=*), PARAMETER :: routineN = 'get_basis_products', &
routineP = moduleN//':'//routineN
INTEGER :: l1, l2, la
pmin = HUGE(0.0_dp)
pmax = 0.0_dp
peff = 0.0_dp
DO l1 = 0, lmax
DO l2 = l1, lmax
DO la = l2 - l1, l2 + l1
pmax(la) = MAX(pmax(la), zmax(l1) + zmax(l2))
pmin(la) = MIN(pmin(la), zmin(l1) + zmin(l2))
peff(la) = MAX(peff(la), zeff(l1) + zeff(l2))
END DO
END DO
END DO
END SUBROUTINE get_basis_products
! **************************************************************************************************
!> \brief ...
!> \param lm ...
!> \param npgf ...
!> \param nfun ...
!> \param zet ...
!> \param gcc ...
!> \param nfit ...
!> \param afit ...
!> \param amet ...
!> \param eval ...
! **************************************************************************************************
SUBROUTINE overlap_maximum(lm, npgf, nfun, zet, gcc, nfit, afit, amet, eval)
INTEGER, INTENT(IN) :: lm, npgf, nfun
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zet
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: gcc
INTEGER, INTENT(IN) :: nfit
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: afit
REAL(KIND=dp), INTENT(IN) :: amet
REAL(KIND=dp), INTENT(OUT) :: eval
CHARACTER(len=*), PARAMETER :: routineN = 'overlap_maximum', &
routineP = moduleN//':'//routineN
INTEGER :: i, ia, ib, info
REAL(KIND=dp) :: fij, fxij, intab, p, xij
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: fx, tx, x2, xx
! SUM_i(fi M fi)
fij = 0.0_dp
DO ia = 1, npgf
DO ib = 1, npgf
p = zet(ia) + zet(ib) + amet
intab = 0.5_dp/p**(lm + 1.5_dp)*gamma1(lm + 1)
DO i = 1, nfun
fij = fij + gcc(ia, i)*gcc(ib, i)*intab
END DO
END DO
END DO
!Integrals (fi M xj)
ALLOCATE (fx(nfit, nfun), tx(nfit, nfun))
fx = 0.0_dp
DO ia = 1, npgf
DO ib = 1, nfit
p = zet(ia) + afit(ib) + amet
intab = 0.5_dp/p**(lm + 1.5_dp)*gamma1(lm + 1)
DO i = 1, nfun
fx(ib, i) = fx(ib, i) + gcc(ia, i)*intab
END DO
END DO
END DO
!Integrals (xi M xj)
ALLOCATE (xx(nfit, nfit), x2(nfit, nfit))
DO ia = 1, nfit
DO ib = 1, nfit
p = afit(ia) + afit(ib) + amet
xx(ia, ib) = 0.5_dp/p**(lm + 1.5_dp)*gamma1(lm + 1)
END DO
END DO
!Solve for tab
tx(1:nfit, 1:nfun) = fx(1:nfit, 1:nfun)
x2(1:nfit, 1:nfit) = xx(1:nfit, 1:nfit)
CALL DPOSV("U", nfit, nfun, x2, nfit, tx, nfit, info)
IF (info == 0) THEN
! value t*xx*t
xij = 0.0_dp
DO i = 1, nfun
xij = xij + DOT_PRODUCT(tx(:, i), MATMUL(xx, tx(:, i)))
END DO
! value t*fx
fxij = 0.0_dp
DO i = 1, nfun
fxij = fxij + DOT_PRODUCT(tx(:, i), fx(:, i))
END DO
!
eval = fij - 2.0_dp*fxij + xij
ELSE
! error in solving for max overlap
eval = 1.0e10_dp
END IF
DEALLOCATE (fx, xx, x2, tx)
END SUBROUTINE overlap_maximum
! **************************************************************************************************
!> \brief ...
!> \param x ...
!> \param n ...
!> \param eval ...
! **************************************************************************************************
SUBROUTINE neb_potential(x, n, eval)
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: x
INTEGER, INTENT(IN) :: n
REAL(KIND=dp), INTENT(INOUT) :: eval
CHARACTER(len=*), PARAMETER :: routineN = 'neb_potential', routineP = moduleN//':'//routineN
INTEGER :: i
DO i = 2, n
IF (x(i) < 1.5_dp) THEN
eval = eval + 10.0_dp*(1.5_dp - x(i))**2
END IF
END DO
END SUBROUTINE neb_potential
! **************************************************************************************************
!> \brief ...
!> \param basis_set ...
!> \param lin ...
!> \param np ...
!> \param nf ...
!> \param zval ...
!> \param gcval ...
! **************************************************************************************************
SUBROUTINE get_basis_functions(basis_set, lin, np, nf, zval, gcval)
TYPE(gto_basis_set_type), POINTER :: basis_set
INTEGER, INTENT(IN) :: lin
INTEGER, INTENT(OUT) :: np, nf
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gcval
CHARACTER(len=*), PARAMETER :: routineN = 'get_basis_functions', &
routineP = moduleN//':'//routineN
INTEGER :: iset, ishell, j1, j2, jf, jp, l, nset
INTEGER, DIMENSION(:), POINTER :: lm, npgf, nshell
INTEGER, DIMENSION(:, :), POINTER :: lshell
LOGICAL :: toadd
REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
CALL get_gto_basis_set(gto_basis_set=basis_set, &
nset=nset, &
nshell=nshell, &
npgf=npgf, &
l=lshell, &
lmax=lm, &
zet=zet, &
gcc=gcc)
np = 0
nf = 0
DO iset = 1, nset
toadd = .TRUE.
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
IF (l == lin) THEN
nf = nf + 1
IF (toadd) THEN
np = np + npgf(iset)
toadd = .FALSE.
END IF
END IF
END DO
END DO
ALLOCATE (zval(np), gcval(np, nf))
zval = 0.0_dp
gcval = 0.0_dp
!
jp = 0
jf = 0
DO iset = 1, nset
toadd = .TRUE.
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
IF (l == lin) THEN
jf = jf + 1
IF (toadd) THEN
j1 = jp + 1
j2 = jp + npgf(iset)
zval(j1:j2) = zet(1:npgf(iset), iset)
jp = jp + npgf(iset)
toadd = .FALSE.
END IF
gcval(j1:j2, jf) = gcc(1:npgf(iset), ishell, iset)
END IF
END DO
END DO
END SUBROUTINE get_basis_functions
END MODULE auto_basis