mirror of
https://github.com/pfloos/quack
synced 2024-11-04 05:03:49 +01:00
140 lines
3.5 KiB
Fortran
140 lines
3.5 KiB
Fortran
subroutine form_r2(nC,nO,nV,nR,OOVV,OVOO,OVVV,OVVO,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
|
|
|
|
! Form tau in CCSD
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nC,nO,nV,nR
|
|
|
|
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
|
|
double precision,intent(in) :: OVOO(nO,nV,nO,nO)
|
|
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
|
|
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
|
|
|
|
double precision,intent(in) :: gvv(nV,nV)
|
|
double precision,intent(in) :: goo(nO,nO)
|
|
double precision,intent(in) :: aoooo(nO,nO,nO,nO)
|
|
double precision,intent(in) :: bvvvv(nV,nV,nV,nV)
|
|
double precision,intent(in) :: hovvo(nO,nV,nV,nO)
|
|
|
|
double precision,intent(in) :: t1(nO,nV)
|
|
double precision,intent(in) :: t2(nO,nO,nV,nV)
|
|
double precision,intent(in) :: tau(nO,nO,nV,nV)
|
|
|
|
! Local variables
|
|
|
|
integer :: i,j,k,l
|
|
integer :: a,b,c,d
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: r2(nO,nO,nV,nV)
|
|
|
|
r2(:,:,:,:) = OOVV(:,:,:,:)
|
|
|
|
do i=nC+1,nO
|
|
do j=nC+1,nO
|
|
do a=1,nV-nR
|
|
do b=1,nV-nR
|
|
|
|
do k=nC+1,nO
|
|
do l=nC+1,nO
|
|
r2(i,j,a,b) = r2(i,j,a,b) + aoooo(i,j,k,l)*tau(k,l,a,b)
|
|
end do
|
|
end do
|
|
|
|
do c=1,nV-nR
|
|
do d=1,nV-NR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + bvvvv(c,d,a,b)*tau(i,j,c,d)
|
|
end do
|
|
end do
|
|
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + gvv(c,a)*t2(i,j,c,b)
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
r2(i,j,a,b) = r2(i,j,a,b) + OVOO(k,a,i,j)*t1(k,b)
|
|
end do
|
|
|
|
do c=1,nV-NR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - gvv(c,b)*t2(i,j,c,a)
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
r2(i,j,a,b) = r2(i,j,a,b) - OVOO(k,b,i,j)*t1(k,a)
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
r2(i,j,a,b) = r2(i,j,a,b) - goo(i,k)*t2(k,j,a,b)
|
|
end do
|
|
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + OVVV(j,c,b,a)*t1(i,c)
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
r2(i,j,a,b) = r2(i,j,a,b) + goo(j,k)*t2(k,i,a,b)
|
|
end do
|
|
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - OVVV(i,c,b,a)*t1(j,c)
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + hovvo(i,c,a,k)*t2(j,k,b,c)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - OVVO(i,c,a,k)*t1(j,c)*t1(k,b)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - hovvo(j,c,a,k)*t2(i,k,b,c)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + OVVO(j,c,a,k)*t1(i,c)*t1(k,b)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - hovvo(i,c,b,k)*t2(j,k,a,c)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + OVVO(i,c,b,k)*t1(j,c)*t1(k,a)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) + hovvo(j,c,b,k)*t2(i,k,a,c)
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do c=1,nV-nR
|
|
r2(i,j,a,b) = r2(i,j,a,b) - OVVO(j,c,b,k)*t1(i,c)*t1(k,a)
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end subroutine form_r2
|