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intslvm.f
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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/>.
!
!! ------------------------------------------------------------------------
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine intslvm(ncent,nmo,nbf,nprims)
use stdacommon
use intpack
implicit real*8(a-h,o-z)
real*8, allocatable ::r0(:)
real*8, allocatable ::r1(:)
real*8, allocatable ::r2(:)
real*8, allocatable ::r3(:)
real*8, allocatable ::r4(:)
real*8, allocatable ::r5(:)
real*8, allocatable ::r6(:)
real*8, allocatable ::r7(:)
real*8, allocatable ::r8(:)
real*8, allocatable ::r9(:)
integer*8 memneed,mp,nrecordlen,k,i1,lin8
common/ prptyp / mprp
common /cema / cen(3),xmolw
common /amass / ams(107)
dimension v(3),point(3)
call header('A O I N T E G R A L S',0)
c overlap based neglect prim prefactor threshold
thr=1.d-7
c center of nuclear charge and molar mass
sumwx=0.d0
sumwy=0.d0
sumwz=0.d0
sumw=0.0d0
xmolw=0.0d0
do 10 i=1,ncent
atmass=co(i,4)
sumw=sumw+atmass
sumwx=sumwx+atmass*co(i,1)
sumwy=sumwy+atmass*co(i,2)
sumwz=sumwz+atmass*co(i,3)
xmolw=xmolw+ams(idint(atmass))
10 continue
cen(1)=sumwx/sumw
cen(2)=sumwy/sumw
cen(3)=sumwz/sumw
if(nbf.eq.0) then
do i=1,nprims
iaoat(i)=ipat(i)
enddo
nao=nprims
else
do i=1,nprims
ii=ipat(i)
iaoat(ipao(i))=ii
enddo
nao=nbf
endif
mp=nao
mp=mp*(mp+1)/2
memneed=10*8*mp
call byteout('AO int data',memneed)
allocate(r1(mp),r2(mp),r3(mp),
. r4(mp),r5(mp),r6(mp),
. r7(mp),r8(mp),r9(mp),r0(mp),
. stat=ierr)
if(ierr.ne.0)stop 'allocation failed in intslvm for AOs'
open(unit=40,file='sint', form='unformatted',status='replace')
open(unit=31,file='xlint',form='unformatted',status='replace')
open(unit=32,file='ylint',form='unformatted',status='replace')
open(unit=33,file='zlint',form='unformatted',status='replace')
open(unit=34,file='xmint',form='unformatted',status='replace')
open(unit=35,file='ymint',form='unformatted',status='replace')
open(unit=36,file='zmint',form='unformatted',status='replace')
open(unit=37,file='xvint',form='unformatted',status='replace')
open(unit=38,file='yvint',form='unformatted',status='replace')
open(unit=39,file='zvint',form='unformatted',status='replace')
ccccccccccccccccccccccccccccccccccccccccccccccccccc
c
c overlap and dipole
c
ccccccccccccccccccccccccccccccccccccccccccccccccccc
point=0.0d0
r0=0.0d0
r1=0.0d0
r2=0.0d0
r3=0.0d0
r4=0.0d0
r5=0.0d0
r6=0.0d0
r7=0.0d0
r8=0.0d0
r9=0.0d0
do i=1,nprims
iai=ipao(i)
c1=cxip(i)
do j=1,i-1
iaj=ipao(j)
iaa=max(iaj,iai)
iii=min(iaj,iai)
ij=iii+iaa*(iaa-1)/2
cf=c1*cxip(j)*2.0d0
c prefactor
call propa0(opad1,point,v,1,i,j,s)
if(s.gt.thr)then
mprp=0
c S
call propa1(opad1,point,v,1,i,j,s)
r0(ij)=r0(ij)+v(1)*cf
c R
call propa1(opab1,point,v,3,i,j,s)
r1(ij)=r1(ij)+v(1)*cf
r2(ij)=r2(ij)+v(2)*cf
r3(ij)=r3(ij)+v(3)*cf
C L
mprp=16
call propa1(opam,point,v,3,i,j,s)
! note that s is changed by propa1 in this very case
r4(ij)=r4(ij)+v(1)*cf
r5(ij)=r5(ij)+v(2)*cf
r6(ij)=r6(ij)+v(3)*cf
C V
mprp=0
call velo(i,j,v)
r7(ij)=r7(ij)-v(1)*cf
r8(ij)=r8(ij)-v(2)*cf
r9(ij)=r9(ij)-v(3)*cf
endif
enddo
mprp=0
call propa0(opad1,point,v,1,i,i,s)
call propa1(opad1,point,v,1,i,i,s)
ij=iai+iai*(iai-1)/2
cf=c1*c1
r0(ij)=r0(ij)+v(1)*cf
call propa1(opab1,point,v,3,i,i,s)
r1(ij)=r1(ij)+v(1)*cf
r2(ij)=r2(ij)+v(2)*cf
r3(ij)=r3(ij)+v(3)*cf
enddo
ij=0
do i=1,nao
do j=1,i-1
ij=lin8(i,j)
r0(ij)=r0(ij)*0.50d0
r1(ij)=r1(ij)*0.50d0
r2(ij)=r2(ij)*0.50d0
r3(ij)=r3(ij)*0.50d0
r4(ij)=r4(ij)*0.50d0
r5(ij)=r5(ij)*0.50d0
r6(ij)=r6(ij)*0.50d0
r7(ij)=r7(ij)*0.50d0
r8(ij)=r8(ij)*0.50d0
r9(ij)=r9(ij)*0.50d0
enddo
enddo
write(40)r0
close(40)
write(31)r1
write(32)r2
write(33)r3
close(31)
close(32)
close(33)
write(34)r4
write(35)r5
write(36)r6
close(34)
close(35)
close(36)
write(37)r7
write(38)r8
write(39)r9
close(37)
close(38)
close(39)
deallocate(r0,r1,r2,r3,r4,r5,r6,r7,r8,r9)
write(*,*) 'done.'
end
!*******************************************************************************
subroutine intslvm2(ncent,nmo,nbf,nprims)
use stdacommon
use commonlogicals
use intpack
implicit real*8(a-h,o-z)
real*8, allocatable ::r4(:)
real*8, allocatable ::r5(:)
real*8, allocatable ::r6(:)
integer*8 memneed,mp,nrecordlen,k,i1,lin8
common/ prptyp / mprp
common /cema / cen(3),xmolw
common /amass / ams(107)
dimension v(6),point(3)
call header('A O I N T E G R A L S',0)
c overlap based neglect prim prefactor threshold
thr=1.d-7
c center of nuclear charge and molar mass
sumwx=0.d0
sumwy=0.d0
sumwz=0.d0
sumw=0.0d0
xmolw=0.0d0
do 10 i=1,ncent
atmass=co(i,4)
sumw=sumw+atmass
sumwx=sumwx+atmass*co(i,1)
sumwy=sumwy+atmass*co(i,2)
sumwz=sumwz+atmass*co(i,3)
xmolw=xmolw+ams(idint(atmass))
10 continue
cen(1)=sumwx/sumw
cen(2)=sumwy/sumw
cen(3)=sumwz/sumw
if(nbf.eq.0) then
do i=1,nprims
iaoat(i)=ipat(i)
enddo
nao=nprims
else
do i=1,nprims
ii=ipat(i)
iaoat(ipao(i))=ii
enddo
nao=nbf
endif
mp=nao
mp=mp*(mp+1)/2
memneed=3*8*mp
if(multipole.eqv..true.)then
memneed=memneed+6*8*mp
endif
call byteout('AO int data',memneed)
allocate(r4(mp),r5(mp),r6(mp),stat=ierr)
if(ierr.ne.0)stop 'allocation failed in intslvm for AOs'
open(unit=34,file='xmint',form='unformatted',status='replace')
open(unit=35,file='ymint',form='unformatted',status='replace')
open(unit=36,file='zmint',form='unformatted',status='replace')
ccccccccccccccccccccccccccccccccccccccccccccccccccc
c
c overlap and dipole
c
ccccccccccccccccccccccccccccccccccccccccccccccccccc
point=0.0d0
r4=0.0d0
r5=0.0d0
r6=0.0d0
do i=1,nprims
iai=ipao(i)
c1=cxip(i)
do j=1,i-1
iaj=ipao(j)
iaa=max(iaj,iai)
iii=min(iaj,iai)
ij=iii+iaa*(iaa-1)/2
cf=c1*cxip(j)*2.0d0
c prefactor
call propa0(opad1,point,v,1,i,j,s)
if(s.gt.thr)then
C L
mprp=16
call propa1(opam,point,v,3,i,j,s)
! note that s is changed by propa1 in this very case
r4(ij)=r4(ij)+v(1)*cf
r5(ij)=r5(ij)+v(2)*cf
r6(ij)=r6(ij)+v(3)*cf
endif
enddo
mprp=0
enddo
ij=0
do i=1,nao
do j=1,i-1
ij=lin8(i,j)
r4(ij)=r4(ij)*0.50d0
r5(ij)=r5(ij)*0.50d0
r6(ij)=r6(ij)*0.50d0
enddo
enddo
write(34)r4
write(35)r5
write(36)r6
close(34)
close(35)
close(36)
deallocate(r4,r5,r6)
write(*,*) 'done.'
end