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velo.f
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velo.f
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! This file is part of stda.
!
! Copyright (C) 2013-2019 Stefan Grimme
!
! stda 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.
!
! stda 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 stda. If not, see <https://www.gnu.org/licenses/>.
!
SUBROUTINE SETETA(J,MNL)
use stdacommon
IMPLICIT REAL*8(A-H,O-Z)
common /carte/ lmn(0:3,0:3,0:3)
dimension mnl(3)
ity=lmn(mnl(1),mnl(2),mnl(3))
eta(j,5)=float(ity)
do k=6,25
eta(j,k)=0.0d0
enddo
eta(j,5+ity)=1.00d0
return
end
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c
c velocity dipole integrals (antisymmetric i.e. <i|j>=-<j|i>)
c <alp1,l1,m1,n1|d/dx|alp2,l2,m2,n2>=-2*alp2*<alp1,l1,m1,n1|alp2,l2+1,m2,n2>
c + l2*<alp1,l1,m1,n1|alp2,l2-1,m2,n2>
c and so on ...
c
c s.grimme, dec. 1995
c
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SUBROUTINE VELO(I,J,D)
use stdacommon
use intpack
IMPLICIT REAL*8(A-H,O-Z)
common /carte/ lmn(0:3,0:3,0:3)
dimension v(3),point(3),nml(3),d(*)
point=0
ity=ipty(j)
if(ity.gt.10.or.ipty(i).gt.10) then
d(1:3)=0
return
endif
do l=0,2
do m=0,2
do n=0,2
if(ity.eq.lmn(l,m,n)) then
nml(1)=l
nml(2)=m
nml(3)=n
goto 100
endif
enddo
enddo
enddo
100 alp=exip(j)
if(ity.gt.10) goto 99
C first term dipole
c point(1)=co(ipat(j),1)
c point(2)=co(ipat(j),2)
c point(3)=co(ipat(j),3)
c call propa(opab1,i,j,v,point,3,dummy)
c do k=1,3
c d(k)=2.0*alp*v(k)
c enddo
c do 2 k=1,3
c if(nml(k).eq.0) goto 2
c nml(k)=nml(k)-1
c call seteta(j,nml)
c call propa(opad1,i,j,v,point,1,dummy)
c nml(k)=nml(k)+1
c call seteta(j,nml)
c d(k)=d(k)+nml(k)*v(1)
c 2 continue
c write(*,*)'typ j',ity,nml
c write(*,'(''di in velo'',3f20.12)') d(1),d(2),d(3)
C all terms overlap
do k=1,3
nml(k)=nml(k)+1
call seteta(j,nml)
!call propa(opad1,i,j,v,point,1,dummy)
call propa(opad1,point,v,1,i,j)
nml(k)=nml(k)-1
call seteta(j,nml)
d(k)=-2.0*alp*v(1)
enddo
do 3 k=1,3
if(nml(k).eq.0) goto 3
nml(k)=nml(k)-1
call seteta(j,nml)
!call propa(opad1,i,j,v,point,1,dummy)
call propa(opad1,point,v,1,i,j)
nml(k)=nml(k)+1
call seteta(j,nml)
d(k)=d(k)+nml(k)*v(1)
3 continue
return
99 continue
c write(*,*) 'no f-functions for velocity integrals'
return
end
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C s.grimme, april 1998
C checked against OPAM from chandra
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SUBROUTINE LXYZ(I,J,D)
use stdacommon
use intpack
IMPLICIT REAL*8(A-H,O-Z)
common /carte/ lmn(0:3,0:3,0:3)
dimension v(3),point(3),nml(3),d(*)
ity=ipty(j)
do l=0,2
do m=0,2
do n=0,2
if(ity.eq.lmn(l,m,n)) then
nml(1)=l
nml(2)=m
nml(3)=n
goto 100
endif
enddo
enddo
enddo
100 alp=exip(j)
if(ity.gt.10) goto 99
C all terms overlap
do k=1,3
vz1=0
vz3=0
if(k.eq.3) then
ii=1
jj=2
endif
if(k.eq.2) then
ii=1
jj=3
endif
if(k.eq.1) then
ii=2
jj=3
endif
if(nml(jj).gt.0) then
nml(jj)=nml(jj)-1
call seteta(j,nml)
!call propa(opab1,i,j,v,point,3,dummy)
call propa(opab1,point,v,3,i,j)
nml(jj)=nml(jj)+1
call seteta(j,nml)
vz1=nml(jj)*v(ii)
endif
nml(jj)=nml(jj)+1
call seteta(j,nml)
!call propa(opab1,i,j,v,point,3,dummy)
call propa(opab1,point,v,3,i,j)
nml(jj)=nml(jj)-1
call seteta(j,nml)
vz2=2.*alp*v(ii)
if(nml(ii).gt.0) then
nml(ii)=nml(ii)-1
call seteta(j,nml)
!call propa(opab1,i,j,v,point,3,dummy)
call propa(opab1,point,v,3,i,j)
nml(ii)=nml(ii)+1
call seteta(j,nml)
vz3=nml(ii)*v(jj)
endif
nml(ii)=nml(ii)+1
call seteta(j,nml)
!call propa(opab1,i,j,v,point,3,dummy)
call propa(opab1,point,v,3,i,j)
nml(ii)=nml(ii)-1
call seteta(j,nml)
vz4=2.*alp*v(jj)
d(k)=vz1-vz2-vz3+vz4
enddo
return
99 write(*,*) 'no f-functions for lxyz integrals'
stop
end