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intpack.f90
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! This file is part of std2.
!
! Copyright (C) 2013-2025 Stefan Grimme and Marc de Wergifosse
!
! std2 is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! std2 is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with std2. If not, see <https://www.gnu.org/licenses/>.
!
!! ------------------------------------------------------------------------
!
! Adapted from xtb4stda by MdeW
!! ------------------------------------------------------------------------
module intpack
use iso_fortran_env, only : wp => real64
contains
! propa split in propa0 and propa1 to avoid computing several time the same things and neglect if efact below thr
subroutine propa0(aname,c,va,nt,ij,kl,efact)
use stdacommon
implicit real(wp)(a-h,o-z)
external aname
! aufpunkte,ref point,intarray
real(wp) c(3),va(nt)
! local
common /abfunc/ ra(3),rb(3),ga,gb,ia,ib,gama, &
& d(3),dd(84),e(3),aa(20),bb(20),a(3),b(3)
dimension v(nt),val(nt)
a(1:3)=eta(ij,1:3)
b(1:3)=eta(kl,1:3)
etaij4=eta(ij,4)
etakl4=eta(kl,4)
iff1=dint(eta(ij,5))
iff2=dint(eta(kl,5))
v=0.0
! --- a,b are centres of gaussians
ra = a
rb = b
! --- ga,gb are their exponents
ga=etaij4
gb=etakl4
aa = 0
bb = 0
ia=iff1
ib=iff2
aa(ia)=1.0d0
bb(ib)=1.0d0
! --- ia,ib are the canonical indices for monom
! --- apply product theorem
cij=0.0d0
ckl=0.0d0
call divpt(a,etaij4,b,etakl4,cij,ckl,e,gama,efact)
! if(mprp.eq.16) goto 200
! --- calculate cartesian prefactor for first gaussian
call rhftce(aa,a,e,iff1)
! --- calculate cartesian prefactor for second gaussian
call rhftce(bb,b,e,iff2)
! --- form their product
call prod(aa,bb,dd,iff1,iff2)
! ----- e is center of product gaussian with exponent gama
! ----- c is reference point
d = e - c
end subroutine propa0
subroutine propa1(aname,c,va,nt,ij,kl,efact)
use stdacommon
implicit real(wp)(a-h,o-z)
external aname
! aufpunkte,ref point,intarray
real(wp) c(3),va(nt)
! local
common /abfunc/ ra(3),rb(3),ga,gb,ia,ib,gama, &
& d(3),dd(84),e(3),aa(20),bb(20),a(3),b(3)
common/ prptyp / mprp
dimension v(nt),val(nt)
integer,parameter :: lin(84) = &
& (/0,1,0,0,2,0,0,1,1,0,3,0,0,2,2,1,0,1,0,1,4,0,0,3,3,1,0,1,0,2,2,0, &
& 2,1,1,5,0,0,3,3,2,2,0,0,4,4,1,0,0,1,1,3,1,2,2,1,6,0,0,3,3,0,5,5, &
& 1,0,0,1,4,4,2,0,2,0,3,3,1,2,2,1,4,1,1,2/)
integer,parameter :: min(84) = &
& (/0,0,1,0,0,2,0,1,0,1,0,3,0,1,0,2,2,0,1,1,0,4,0,1,0,3,3,0,1,2,0,2, &
& 1,2,1,0,5,0,2,0,3,0,3,2,1,0,4,4,1,0,1,1,3,2,1,2,0,6,0,3,0,3,1,0, &
& 0,1,5,5,2,0,0,2,4,4,2,1,3,1,3,2,1,4,1,2/)
integer,parameter :: nin(84) = &
& (/0,0,0,1,0,0,2,0,1,1,0,0,3,0,1,0,1,2,2,1,0,0,4,0,1,0,1,3,3,0,2,2, &
& 1,1,2,0,0,5,0,2,0,3,2,3,0,1,0,1,4,4,3,1,1,1,2,2,0,0,6,0,3,3,0,1, &
& 5,5,1,0,0,2,4,4,0,2,1,2,2,3,1,3,1,1,4,2/)
iff1=ia
iff2=ib
val = 0
! d = e
! aname represents an external function
if(mprp.eq.16) goto 200 !for magnetic moment
if(iff1.gt.10.or.iff2.gt.10) goto 110
if(iff1.gt.4.or.iff2.gt.4) goto 120
if(iff1.gt.1.or.iff2.gt.1) goto 130
! s-s - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
l=lin(1)
m=min(1)
n=nin(1)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(1)*v(j)+val(j)
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
130 continue
if(iff1.ne.1.and.iff2.ne.1) goto 131
! s-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,4
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
131 continue
! p-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,10
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
120 continue
if(iff1.ne.1.and.iff2.ne.1) goto 121
! s-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,10
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
121 continue
if(iff1.gt.4.and.iff2.gt.4) goto 122
! p-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,20
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
122 continue
! d-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,35
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
110 continue
if(iff1.ne.1.and.iff2.ne.1) goto 111
! s-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,20
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
111 continue
if(iff1.gt.4.and.iff2.gt.4) goto 112
! p-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,35
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
112 continue
if(iff1.gt.10.and.iff2.gt.10) goto 113
! d-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,56
if(dabs(dd(i)).le.1.d-8) cycle
call aname(lin(i),min(i),nin(i),gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
113 continue
! f-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,84
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
! ang mom
!cha
200 do i=1,3
va(i)=0.d0
d(i)=e(i)-c(i)
enddo
if (efact.eq.0.d0) return
! lll, mmm, nnn are dummy
call aname(lll,mmm,nnn,gama,v,d)
efact=aa(ia)*bb(ib)*efact
do i=1,nt
va(i)=v(i)*efact
enddo
return
!cha
end subroutine propa1
!=======================================================================
! cartesian gaussian functions (6d,10f...)
! iff :
! s,px, py pz, dx**2 dy**2 dz**2 dxy dxz dyz
! 1 2 3 4 5 6 7 8 9 10
! fxxx, fyyy, fzzz, fxxy, fxxz, fyyx, fyyz, fxzz, fyzz, fxyz
! 11 12 13 14 15 16 17 18 19 20
! a, are aufpunkte
! nt : # of returns
! va : integral
!=======================================================================
!! --------------------------------------------------------------[SAW1710]-
! changed do loops, replaced spaceships
subroutine propa(aname,c,va,nt,ij,kl)
use stdacommon
implicit real(wp)(a-h,o-z)
external aname
! aufpunkte,ref point,intarray
real(wp) a(3),b(3),c(3),va(nt)
! local
common /abfunc/ ra(3),rb(3),ga,gb,ia,ib
common/ prptyp / mprp
dimension d(3),dd(84),v(nt),val(nt) !,v(3),val(3)
dimension e(3),aa(20),bb(20)
integer,parameter :: lin(84) = &
& (/0,1,0,0,2,0,0,1,1,0,3,0,0,2,2,1,0,1,0,1,4,0,0,3,3,1,0,1,0,2,2,0, &
& 2,1,1,5,0,0,3,3,2,2,0,0,4,4,1,0,0,1,1,3,1,2,2,1,6,0,0,3,3,0,5,5, &
& 1,0,0,1,4,4,2,0,2,0,3,3,1,2,2,1,4,1,1,2/)
integer,parameter :: min(84) = &
& (/0,0,1,0,0,2,0,1,0,1,0,3,0,1,0,2,2,0,1,1,0,4,0,1,0,3,3,0,1,2,0,2, &
& 1,2,1,0,5,0,2,0,3,0,3,2,1,0,4,4,1,0,1,1,3,2,1,2,0,6,0,3,0,3,1,0, &
& 0,1,5,5,2,0,0,2,4,4,2,1,3,1,3,2,1,4,1,2/)
integer,parameter :: nin(84) = &
& (/0,0,0,1,0,0,2,0,1,1,0,0,3,0,1,0,1,2,2,1,0,0,4,0,1,0,1,3,3,0,2,2, &
& 1,1,2,0,0,5,0,2,0,3,2,3,0,1,0,1,4,4,3,1,1,1,2,2,0,0,6,0,3,3,0,1, &
& 5,5,1,0,0,2,4,4,0,2,1,2,2,3,1,3,1,1,4,2/)
a(1:3)=eta(ij,1:3)
b(1:3)=eta(kl,1:3)
etaij4=eta(ij,4)
etakl4=eta(kl,4)
iff1=dint(eta(ij,5))
iff2=dint(eta(kl,5))
v=0.0
! --- a,b are centres of gaussians
ra = a
rb = b
! --- ga,gb are their exponents
ga=etaij4
gb=etakl4
aa = 0
bb = 0
ia=iff1
ib=iff2
aa(ia)=1.0d0
bb(ib)=1.0d0
! --- ia,ib are the canonical indices for monom
! --- apply product theorem
cij=0.0d0
ckl=0.0d0
call divpt(a,etaij4,b,etakl4,cij,ckl,e,gama,efact)
! if(mprp.eq.16) goto 200
! --- calculate cartesian prefactor for first gaussian
call rhftce(aa,a,e,iff1)
! --- calculate cartesian prefactor for second gaussian
call rhftce(bb,b,e,iff2)
! --- form their product
call prod(aa,bb,dd,iff1,iff2)
val = 0
! ----- e is center of product gaussian with exponent gama
! ----- c is reference point
d = e - c
! d = e
! aname represents an external function
if(mprp.eq.16) goto 200 !for magnetic moment
if(iff1.gt.10.or.iff2.gt.10) goto 110
if(iff1.gt.4.or.iff2.gt.4) goto 120
if(iff1.gt.1.or.iff2.gt.1) goto 130
! s-s - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
l=lin(1)
m=min(1)
n=nin(1)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(1)*v(j)+val(j)
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
130 continue
if(iff1.ne.1.and.iff2.ne.1) goto 131
! s-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,4
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
131 continue
! p-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,10
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
120 continue
if(iff1.ne.1.and.iff2.ne.1) goto 121
! s-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,10
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
121 continue
if(iff1.gt.4.and.iff2.gt.4) goto 122
! p-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,20
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
122 continue
! d-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,35
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
110 continue
if(iff1.ne.1.and.iff2.ne.1) goto 111
! s-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,20
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
111 continue
if(iff1.gt.4.and.iff2.gt.4) goto 112
! p-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,35
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
112 continue
if(iff1.gt.10.and.iff2.gt.10) goto 113
! d-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,56
if(dabs(dd(i)).le.1.d-8) cycle
call aname(lin(i),min(i),nin(i),gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
113 continue
! f-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
do i=1,84
if(dabs(dd(i)).le.1.d-8) cycle
l=lin(i)
m=min(i)
n=nin(i)
call aname(l,m,n,gama,v,d)
do j=1,nt
val(j)=dd(i)*v(j)+val(j)
enddo
enddo
do i=1,nt
va(i)=efact*val(i)
enddo
return
! ang mom
!cha
200 do i=1,3
va(i)=0.d0
d(i)=e(i)-c(i)
enddo
if (efact.eq.0.d0) return
! lll, mmm, nnn are dummy
call aname(lll,mmm,nnn,gama,v,d)
efact=aa(ia)*bb(ib)*efact
do i=1,nt
va(i)=v(i)*efact
enddo
return
!cha
end subroutine propa
!! --------------------------------------------------------------[SAW1710]-
! changed do loops
pure subroutine divpt(a,alpha,b,beta,ca,cb,e,fgama,ffact)
implicit none
! this computes the center, exponent, and multiplying factor of
! a single gaussian which can replace the product of two gaussia
! centers a and b, and exponents alpha and beta.
real(wp), intent(in) :: a(3),alpha,b(3),beta,ca,cb
real(wp), intent(out) :: fgama,ffact,e(3)
integer :: i
real(wp) :: absqd,abprod,tol
real(wp), parameter :: toluol = 20.7232660d0
! abexp=alpha+beta
do i=1,3
e(i)=(alpha*a(i)+beta*b(i))/(alpha+beta)
enddo
absqd=0.0d0
do i=1,3
absqd=absqd+(b(i)-a(i))*(b(i)-a(i))
enddo
abprod=absqd*alpha*beta/(alpha+beta)
fgama=(alpha+beta)
ffact=0.d0
tol=toluol+ca+cb
if(abprod.gt.tol) return
ffact=dexp(-abprod)
return
end subroutine divpt
!! --------------------------------------------------------------[SAW1710]-
! made pure, made explicit
pure subroutine rhftce(cfs,a,e,iff)
implicit none
integer,intent(in) :: iff
real(wp), intent(in) :: a(*),e(*)
real(wp), intent(inout) :: cfs(*)
real(wp), parameter :: c2 = 2.0d0
real(wp), parameter :: c3 = 3.0d0
real(wp) :: aex,aey,aez
! ---- e = center of product function, a = center of single gaussian
aex = e(1)-a(1)
aey = e(2)-a(2)
aez = e(3)-a(3)
select case(iff)
case(1)
continue
case(2)
cfs(1)=aex*cfs(2)
case(3)
cfs(1)=aey*cfs(3)
case(4)
cfs(1)=aez*cfs(4)
case(5)
cfs(1)=aex*aex*cfs(5)
cfs(2)=c2*aex*cfs(5)
case(6)
cfs(1)=aey*aey*cfs(6)
cfs(3)=c2*aey*cfs(6)
case(7)
cfs(1)=aez*aez*cfs(7)
cfs(4)=c2*aez*cfs(7)
case(8)
cfs(1)=aex*aey*cfs(8)
cfs(2)=aey*cfs(8)
cfs(3)=aex*cfs(8)
case(9)
cfs(1)=aex*aez*cfs(9)
cfs(2)=aez*cfs(9)
cfs(4)=aex*cfs(9)
case(10)
cfs(1)=aey*aez*cfs(10)
cfs(3)=aez*cfs(10)
cfs(4)=aey*cfs(10)
case(11)
cfs(1)=aex*aex*aex*cfs(11)
cfs(2)=c3*aex*aex*cfs(11)
cfs(5)=c3*aex*cfs(11)
case(12)
cfs(1)=aey*aey*aey*cfs(12)
cfs(3)=c3*aey*aey*cfs(12)
cfs(6)=c3*aey*cfs(12)
case(13)
cfs(1)=aez*aez*aez*cfs(13)
cfs(4)=c3*aez*aez*cfs(13)
cfs(7)=c3*aez*cfs(13)
case(14)
cfs(1)=aex*aex*aey*cfs(14)
cfs(2)=c2*aex*aey*cfs(14)
cfs(3)=aex*aex*cfs(14)
cfs(5)=aey*cfs(14)
cfs(8)=c2*aex*cfs(14)
case(15)
cfs(1)=aex*aex*aez*cfs(15)
cfs(2)=c2*aex*aez*cfs(15)
cfs(4)=aex*aex*cfs(15)
cfs(5)=aez*cfs(15)
cfs(9)=c2*aex*cfs(15)
case(16)
cfs(1)=aey*aey*aex*cfs(16)
cfs(2)=aey*aey*cfs(16)
cfs(3)=c2*aey*aex*cfs(16)
cfs(6)=aex*cfs(16)
cfs(8)=c2*aey*cfs(16)
case(17)
cfs(1)=aey*aey*aez*cfs(17)
cfs(3)=c2*aey*aez*cfs(17)
cfs(4)=aey*aey*cfs(17)
cfs(6)=aez*cfs(17)
cfs(10)=c2*aey*cfs(17)
case(18)
cfs(1)=aez*aez*aex*cfs(18)
cfs(2)=aez*aez*cfs(18)
cfs(4)=c2*aez*aex*cfs(18)
cfs(7)=aex*cfs(18)
cfs(9)=c2*aez*cfs(18)
case(19)
cfs(1)=aez*aez*aey*cfs(19)
cfs(3)=aez*aez*cfs(19)
cfs(4)=c2*aez*aey*cfs(19)
cfs(7)=aey*cfs(19)
cfs(10)=c2*aez*cfs(19)
case(20)
cfs(1)=aex*aey*aez*cfs(20)
cfs(2)=aez*aey*cfs(20)
cfs(3)=aex*aez*cfs(20)
cfs(4)=aex*aey*cfs(20)
cfs(8)=aez*cfs(20)
cfs(9)=aey*cfs(20)
cfs(10)=aex*cfs(20)
case default
continue
end select
return
end subroutine rhftce
!! --------------------------------------------------------------[SAW1710]-
! made explicit, made pure
pure subroutine prod(c,d,s,iff1,iff2)
implicit none
integer,intent(in) :: iff1,iff2
real(wp), intent(in) :: c(*),d(*)
real(wp), intent(out) :: s(*)
if(iff1.gt.10.or.iff2.gt.10) goto 30
if(iff1.gt.4.or.iff2.gt.4) goto 20
! s-s - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s( 1)=c( 1)*d( 1)
! end of s - s
if(iff1.eq.1.and.iff2.eq.1) return
! s-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s( 2)=c( 1)*d( 2)+c( 2)*d( 1)
s( 3)=c( 1)*d( 3)+c( 3)*d( 1)
s( 4)=c( 1)*d( 4)+c( 4)*d( 1)
! end of s - p
if(iff1.eq.1.or.iff2.eq.1) return
! p-p - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s( 5)=c( 2)*d( 2)
s( 6)=c( 3)*d( 3)
s( 7)=c( 4)*d( 4)
s( 8)=c( 2)*d( 3)+c( 3)*d( 2)
s( 9)=c( 2)*d( 4)+c( 4)*d( 2)
s(10)=c( 3)*d( 4)+c( 4)*d( 3)
! end of p - p
return
20 continue
! s-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s( 1)=c( 1)*d( 1)
s( 2)=c( 1)*d( 2)+c( 2)*d( 1)
s( 3)=c( 1)*d( 3)+c( 3)*d( 1)
s( 4)=c( 1)*d( 4)+c( 4)*d( 1)
s( 5)=c( 1)*d( 5)+c( 5)*d( 1)+c( 2)*d( 2)
s( 6)=c( 1)*d( 6)+c( 6)*d( 1)+c( 3)*d( 3)
s( 7)=c( 1)*d( 7)+c( 7)*d( 1)+c( 4)*d( 4)
s( 8)=c( 1)*d( 8)+c( 8)*d( 1)+c( 2)*d( 3)+c( 3)*d( 2)
s( 9)=c( 1)*d( 9)+c( 9)*d( 1)+c( 2)*d( 4)+c( 4)*d( 2)
s(10)=c( 1)*d(10)+c(10)*d( 1)+c( 3)*d( 4)+c( 4)*d( 3)
! end of s - d
if(iff1.eq.1.or.iff2.eq.1) return
! p-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s(11)=c( 2)*d( 5)+c( 5)*d( 2)
s(12)=c( 3)*d( 6)+c( 6)*d( 3)
s(13)=c( 4)*d( 7)+c( 7)*d( 4)
s(14)=c( 2)*d( 8)+c( 8)*d( 2)+c( 3)*d( 5)+c( 5)*d( 3)
s(15)=c( 2)*d( 9)+c( 9)*d( 2)+c( 4)*d( 5)+c( 5)*d( 4)
s(16)=c( 2)*d( 6)+c( 6)*d( 2)+c( 3)*d( 8)+c( 8)*d( 3)
s(17)=c( 3)*d(10)+c(10)*d( 3)+c( 4)*d( 6)+c( 6)*d( 4)
s(18)=c( 2)*d( 7)+c( 7)*d( 2)+c( 4)*d( 9)+c( 9)*d( 4)
s(19)=c( 3)*d( 7)+c( 7)*d( 3)+c( 4)*d(10)+c(10)*d( 4)
s(20)=c( 2)*d(10)+c(10)*d( 2)+c( 3)*d( 9) &
& +c( 9)*d( 3)+c( 4)*d( 8)+c( 8)*d( 4)
! end of p - d
if(iff1.lt.5.or.iff2.lt.5) return
! d-d - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s(21)=c( 5)*d( 5)
s(22)=c( 6)*d( 6)
s(23)=c( 7)*d( 7)
s(24)=c( 5)*d( 8)+c( 8)*d( 5)
s(25)=c( 5)*d( 9)+c( 9)*d( 5)
s(26)=c( 6)*d( 8)+c( 8)*d( 6)
s(27)=c( 6)*d(10)+c(10)*d( 6)
s(28)=c( 7)*d( 9)+c( 9)*d( 7)
s(29)=c( 7)*d(10)+c(10)*d( 7)
s(30)=c( 5)*d( 6)+c( 6)*d( 5)+c( 8)*d( 8)
s(31)=c( 5)*d( 7)+c( 7)*d( 5)+c( 9)*d( 9)
s(32)=c( 6)*d( 7)+c( 7)*d( 6)+c(10)*d(10)
s(33)=c( 5)*d(10)+c(10)*d( 5)+c( 8)*d( 9)+c( 9)*d( 8)
s(34)=c( 6)*d( 9)+c( 9)*d( 6)+c( 8)*d(10)+c(10)*d( 8)
s(35)=c( 7)*d( 8)+c( 8)*d( 7)+c( 9)*d(10)+c(10)*d( 9)
! end of d - d
return
30 continue
! s-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s( 1)=c( 1)*d( 1)
s( 2)=c( 1)*d( 2)+c( 2)*d( 1)
s( 3)=c( 1)*d( 3)+c( 3)*d( 1)
s( 4)=c( 1)*d( 4)+c( 4)*d( 1)
s( 5)=c( 1)*d( 5)+c( 5)*d( 1)+c( 2)*d( 2)
s( 6)=c( 1)*d( 6)+c( 6)*d( 1)+c( 3)*d( 3)
s( 7)=c( 1)*d( 7)+c( 7)*d( 1)+c( 4)*d( 4)
s( 8)=c( 1)*d( 8)+c( 8)*d( 1)+c( 2)*d( 3)+c( 3)*d( 2)
s( 9)=c( 1)*d( 9)+c( 9)*d( 1)+c( 2)*d( 4)+c( 4)*d( 2)
s(10)=c( 1)*d(10)+c(10)*d( 1)+c( 3)*d( 4)+c( 4)*d( 3)
s(11)=c( 2)*d( 5)+c( 5)*d( 2)+c(1)*d(11)+c(11)*d(1)
s(12)=c( 3)*d( 6)+c( 6)*d( 3)+c(1)*d(12)+c(12)*d(1)
s(13)=c( 4)*d( 7)+c( 7)*d( 4)+c(1)*d(13)+c(13)*d(1)
s(14)=c( 2)*d( 8)+c( 8)*d( 2)+c( 3)*d( 5)+c( 5)*d( 3)+c(1)*d(14)+ &
& c(14)*d(1)
s(15)=c( 2)*d( 9)+c( 9)*d( 2)+c( 4)*d( 5)+c( 5)*d( 4)+c(1)*d(15)+ &
& c(15)*d(1)
s(16)=c( 2)*d( 6)+c( 6)*d( 2)+c( 3)*d( 8)+c( 8)*d( 3)+c(1)*d(16)+ &
& c(16)*d(1)
s(17)=c( 3)*d(10)+c(10)*d( 3)+c( 4)*d( 6)+c( 6)*d( 4)+c(1)*d(17)+ &
& c(17)*d(1)
s(18)=c( 2)*d( 7)+c( 7)*d( 2)+c( 4)*d( 9)+c( 9)*d( 4)+c(1)*d(18)+ &
& c(18)*d(1)
s(19)=c( 3)*d( 7)+c( 7)*d( 3)+c( 4)*d(10)+c(10)*d( 4)+c(1)*d(19)+ &
& c(19)*d(1)
s(20)=c( 2)*d(10)+c(10)*d( 2)+c( 3)*d( 9)+c(9)*d(3)+c(4)*d(8)+ &
& c(8)*d(4)+c(1)*d(20)+c(20)*d(1)
! end of s - f
if(iff1.eq.1.or.iff2.eq.1) return
! p-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s(21)=c( 5)*d( 5)+c(2)*d(11)+c(11)*d(2)
s(22)=c( 6)*d( 6)+c(3)*d(12)+c(12)*d(3)
s(23)=c( 7)*d( 7)+c(4)*d(13)+c(13)*d(4)
s(24)=c( 5)*d( 8)+c( 8)*d( 5)+c(3)*d(11)+c(11)*d(3)+c(2)*d(14)+ &
& c(14)*d(2)
s(25)=c( 5)*d( 9)+c( 9)*d( 5)+c(2)*d(15)+c(15)*d(2)+c(4)*d(11)+ &
& c(11)*d(4)
s(26)=c( 6)*d( 8)+c( 8)*d( 6)+c(2)*d(12)+c(12)*d(2)+c(3)*d(16)+ &
& c(16)*d(3)
s(27)=c( 6)*d(10)+c(10)*d( 6)+c(3)*d(17)+c(17)*d(3)+c(4)*d(12)+ &
& c(12)*d(4)
s(28)=c( 7)*d( 9)+c( 9)*d( 7)+c(2)*d(13)+c(13)*d(2)+c(4)*d(18)+ &
& c(18)*d(4)
s(29)=c( 7)*d(10)+c(10)*d( 7)+c(3)*d(13)+c(13)*d(3)+c(4)*d(19)+ &
& c(19)*d(4)
s(30)=c( 5)*d( 6)+c( 6)*d( 5)+c( 8)*d( 8)+c(2)*d(16)+c(16)*d(2)+ &
& c(3)*d(14)+c(14)*d(3)
s(31)=c( 5)*d( 7)+c( 7)*d( 5)+c( 9)*d( 9)+c(2)*d(18)+c(18)*d(2)+ &
& c(4)*d(15)+c(15)*d(4)
s(32)=c( 6)*d( 7)+c( 7)*d( 6)+c(10)*d(10)+c(3)*d(19)+c(19)*d(3)+ &
& c(4)*d(17)+c(17)*d(4)
s(33)=c( 5)*d(10)+c(10)*d( 5)+c( 8)*d( 9)+c( 9)*d( 8)+c(3)*d(15)+ &
& c(15)*d(3)+c(4)*d(14)+c(14)*d(4)+c(2)*d(20)+c(20)*d(2)
s(34)=c( 6)*d( 9)+c( 9)*d( 6)+c( 8)*d(10)+c(10)*d( 8)+c(2)*d(17)+ &
& d(2)*c(17)+c(3)*d(20)+c(20)*d(3)+c(4)*d(16)+c(16)*d(4)
s(35)=c( 7)*d( 8)+c( 8)*d( 7)+c( 9)*d(10)+c(10)*d( 9)+c(2)*d(19)+ &
& c(19)*d(2)+c(3)*d(18)+c(18)*d(3)+c(4)*d(20)+c(20)*d(4)
! end of p - f
if(iff1.eq.2.or.iff2.eq.2) return
! d-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s(36)=c(5)*d(11)+c(11)*d(5)
s(37)=c(6)*d(12)+c(12)*d(6)
s(38)=c(7)*d(13)+c(13)*d(7)
s(39)=c(6)*d(11)+c(11)*d(6)+c(5)*d(16)+c(16)*d(5)+c(8)*d(14)+ &
& c(14)*d(8)
s(40)=c(7)*d(11)+c(11)*d(7)+c(5)*d(18)+c(18)*d(5)+c(9)*d(15)+ &
& c(15)*d(9)
s(41)=c(5)*d(12)+c(12)*d(5)+c(6)*d(14)+c(14)*d(6)+c(8)*d(16)+ &
& c(16)*d(8)
s(42)=c(5)*d(13)+c(13)*d(5)+c(7)*d(15)+c(15)*d(7)+c(9)*d(18)+ &
& c(18)*d(9)
s(43)=c(7)*d(12)+c(12)*d(7)+c(6)*d(19)+c(19)*d(6)+c(10)*d(17)+ &
& c(17)*d(10)
s(44)=c(6)*d(13)+c(13)*d(6)+c(7)*d(17)+c(17)*d(7)+c(10)*d(19)+ &
& c(19)*d(10)
s(45)=c(8)*d(11)+c(11)*d(8)+c(5)*d(14)+c(14)*d(5)
s(46)=c(9)*d(11)+c(11)*d(9)+c(5)*d(15)+c(15)*d(5)
s(47)=c(8)*d(12)+c(12)*d(8)+c(6)*d(16)+c(16)*d(6)
s(48)=c(10)*d(12)+c(12)*d(10)+c(6)*d(17)+c(17)*d(6)
s(49)=c(10)*d(13)+c(13)*d(10)+c(7)*d(19)+c(19)*d(7)
s(50)=c(9)*d(13)+c(13)*d(9)+c(7)*d(18)+c(18)*d(7)
s(51)=c(8)*d(13)+c(13)*d(8)+c(7)*d(20)+c(20)*d(7)+c(9)*d(19)+ &
& c(19)*d(9)+c(10)*d(18)+c(18)*d(10)
s(52)=c(10)*d(11)+c(11)*d(10)+c(5)*d(20)+c(20)*d(5)+c(9)*d(14)+ &
& c(14)*d(9)+c(8)*d(15)+c(15)*d(8)
s(53)=c(9)*d(12)+c(12)*d(9)+c(6)*d(20)+c(20)*d(6)+c(10)*d(16)+ &
& c(16)*d(10)+c(8)*d(17)+c(17)*d(8)
s(54)=c(5)*d(17)+c(17)*d(5)+c(6)*d(15)+c(15)*d(6)+c(14)*d(10)+ &
& d(14)*c(10)+c(9)*d(16)+c(16)*d(9)+c(8)*d(20)+c(20)*d(8)
s(55)=c(5)*d(19)+c(19)*d(5)+c(7)*d(14)+c(14)*d(7)+c(10)*d(15)+ &
& c(15)*d(10)+c(9)*d(20)+c(20)*d(9)+c(8)*d(18)+c(18)*d(8)
s(56)=c(6)*d(18)+c(18)*d(6)+c(7)*d(16)+c(16)*d(7)+c(10)*d(20)+ &
& c(20)*d(10)+c(9)*d(17)+c(17)*d(9)+c(8)*d(19)+c(19)*d(8)
! end of d - f
if(iff1.eq.3.or.iff2.eq.3) return
! f-f - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710
s(57)=c(11)*d(11)
s(58)=c(12)*d(12)
s(59)=c(13)*d(13)
s(60)=c(11)*d(12)+c(12)*d(11)+c(14)*d(16)+c(16)*d(14)
s(61)=c(11)*d(13)+c(13)*d(11)+c(15)*d(18)+c(18)*d(15)
s(62)=c(12)*d(13)+c(13)*d(12)+c(17)*d(19)+c(19)*d(17)
s(63)=c(11)*d(14)+c(14)*d(11)
s(64)=c(11)*d(15)+c(15)*d(11)
s(65)=c(13)*d(18)+c(18)*d(13)
s(66)=c(13)*d(19)+c(19)*d(13)
s(67)=c(12)*d(17)+d(12)*c(17)
s(68)=c(12)*d(16)+c(16)*d(12)
s(69)=c(11)*d(16)+c(16)*d(11)+c(14)*d(14)
s(70)=c(11)*d(18)+c(18)*d(11)+c(15)*d(15)
s(71)=c(13)*d(15)+c(15)*d(13)+c(18)*d(18)
s(72)=c(13)*d(17)+c(17)*d(13)+c(19)*d(19)
s(73)=c(12)*d(14)+c(14)*d(12)+c(16)*d(16)
s(74)=c(12)*d(19)+c(19)*d(12)+c(17)*d(17)
s(75)=c(11)*d(17)+c(17)*d(11)+c(14)*d(20)+c(20)*d(14)+ &
& c(15)*d(16)+c(16)*d(15)
s(76)=c(11)*d(19)+c(19)*d(11)+c(20)*d(15)+c(15)*d(20)+ &
& c(14)*d(18)+c(18)*d(14)
s(77)=c(12)*d(18)+c(18)*d(12)+c(16)*d(19)+c(19)*d(16)+ &
& c(17)*d(20)+c(20)*d(17)
s(78)=c(13)*d(14)+c(14)*d(13)+c(15)*d(19)+c(19)*d(15)+ &
& c(18)*d(20)+c(20)*d(18)
s(79)=c(12)*d(15)+c(15)*d(12)+c(14)*d(17)+c(17)*d(14)+ &
& c(16)*d(20)+c(20)*d(16)
s(80)=c(13)*d(16)+c(16)*d(13)+c(17)*d(18)+c(18)*d(17)+ &
& c(19)*d(20)+c(20)*d(19)
s(81)=c(11)*d(20)+c(20)*d(11)+c(14)*d(15)+c(15)*d(14)
s(82)=c(12)*d(20)+c(20)*d(12)+c(16)*d(17)+c(17)*d(16)
s(83)=c(13)*d(20)+c(20)*d(13)+c(18)*d(19)+c(19)*d(18)
s(84)=c(14)*d(19)+c(19)*d(14)+c(15)*d(17)+c(17)*d(15)+ &
& c(16)*d(18)+c(18)*d(16)+c(20)*d(20)
! end of f - f
return
end subroutine prod
!! --------------------------------------------------------------[SAW1710]-
! made pure, made explicit
pure subroutine lmnpre(l,m,n,lmnexp,lmnfak)
implicit none
integer,intent(in) :: l,m,n
real(wp), intent(out) :: lmnfak
integer,intent(out) :: lmnexp
integer :: lh,mh,nh
real(wp), parameter :: dftr(7) = &
& (/1.d0,1.d0,3.d0,15.d0,105.d0,945.d0,10395.d0/)
lmnfak=0
lmnexp=0
if (mod(l,2).ne.0) return
lh=l/2
if (mod(m,2).ne.0) return
mh=m/2
if (mod(n,2).ne.0) return
nh=n/2
lmnexp=lh+mh+nh
lmnfak=dftr(lh+1)*dftr(mh+1)*dftr(nh+1)
return
end subroutine lmnpre
!! --------------------------------------------------------------[SAW1710]-
! made explicit, changed data in parameter, made elemental
elemental function olap2(l,m,n,arg,gama)
implicit none
integer,intent(in) :: l,m,n
real(wp), intent(in) :: arg,gama
real(wp) :: olap2
integer :: lh,mh,nh
real(wp), parameter :: dftr(7) = &
& (/1.d0,1.d0,3.d0,15.d0,105.d0,945.d0,10395.d0/)
if (mod(l,2).ne.0) goto 50
lh=l/2
if (mod(m,2).ne.0) goto 50
mh=m/2
if (mod(n,2).ne.0) goto 50
nh=n/2
olap2=arg*gama**(lh+mh+nh)*dftr(lh+1)*dftr(mh+1)*dftr(nh+1)
return
50 olap2=0.d0
return
end function olap2
!! --------------------------------------------------------------[SAW1710]-
! removed implicit, changed data in parameter, made elemental
elemental function olap(l,m,n,gama)
implicit none
integer,intent(in) :: l,m,n
real(wp), intent(in) :: gama
real(wp) :: olap
real(wp) :: gm
integer :: lh,mh,nh
real(wp), parameter :: dftr(7) = &
& (/1.d0,1.d0,3.d0,15.d0,105.d0,945.d0,10395.d0/)
real(wp), parameter :: pi = 3.1415926535897932384626433832795029d0
real(wp), parameter :: thehlf = 0.5d0
gm=1.0d0/gama
if (mod(l,2).ne.0) goto 50
lh=l/2
if (mod(m,2).ne.0) goto 50
mh=m/2
if (mod(n,2).ne.0) goto 50
nh=n/2
olap=(dsqrt(pi*gm))**3*(thehlf*gm)**(lh+mh+nh)* &
& dftr(lh+1)*dftr(mh+1)*dftr(nh+1)
return
50 olap=0.d0
return
end function olap
!! --------------------------------------------------------------[SAW1710]-
! removed implicit, made pure
pure subroutine opab1(l,m,n,ga,v,d)
! electronic part of dipole moment
implicit none
integer,intent(in) :: l,m,n
real(wp), intent(in) :: ga,d(*)
real(wp), intent(out) :: v(*)
integer :: i
real(wp) :: g(4)
g(1)=olap(l,m,n,ga)
g(2)=olap(l+1,m,n,ga)
g(3)=olap(l,m+1,n,ga)
g(4)=olap(l,m,n+1,ga)
v(1)=g(2)+d(1)*g(1)
v(2)=g(3)+d(2)*g(1)
v(3)=g(4)+d(3)*g(1)
do i=1,3
v(i)=-v(i)
enddo
return
end subroutine opab1
!! --------------------------------------------------------------[SAW1710]-
! made explicit, made pure
pure subroutine opab4(l,m,n,ga,v,d)
! electronic part of second moment
implicit none
integer,intent(in) :: l,m,n
real(wp), intent(in) :: ga,d(*)