mirror of
https://github.com/pfloos/quack
synced 2024-11-09 07:33:55 +01:00
108 lines
2.1 KiB
Fortran
108 lines
2.1 KiB
Fortran
|
subroutine form_cF_nc(nO,nV,t1,taus,Foo,Fov,Fvv,OOOV,OOVV,OVVV,cFoo,cFov,cFvv)
|
||
|
|
|
||
|
|
! Compute F terms in CCSD
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: nO,nV
|
||
|
|
|
||
|
|
double precision,intent(in) :: t1(nO,nV)
|
||
|
|
double precision,intent(in) :: taus(nO,nO,nV,nV)
|
||
|
|
|
||
|
|
double precision,intent(in) :: Foo(nO,nO)
|
||
|
|
double precision,intent(in) :: Fov(nO,nV)
|
||
|
|
double precision,intent(in) :: Fvv(nV,nV)
|
||
|
|
|
||
|
|
double precision,intent(in) :: OOOV(nO,nO,nO,nV)
|
||
|
|
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
|
||
|
|
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
|
||
|
|
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
integer :: i,j,m,n
|
||
|
|
integer :: a,b,e,f
|
||
|
|
double precision,external :: Kronecker_Delta
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: cFoo(nO,nO)
|
||
|
|
double precision,intent(out) :: cFov(nO,nV)
|
||
|
|
double precision,intent(out) :: cFvv(nV,nV)
|
||
|
|
|
||
|
|
! Occupied-occupied block
|
||
|
|
|
||
|
|
do m=1,nO
|
||
|
|
do i=1,nO
|
||
|
|
|
||
|
|
cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i)
|
||
|
|
|
||
|
|
do e=1,nV
|
||
|
|
cFoo(m,i) = cFoo(m,i) + 0.5d0*t1(i,e)*Fov(m,e)
|
||
|
|
end do
|
||
|
|
|
||
|
|
do e=1,nV
|
||
|
|
do n=1,nO
|
||
|
|
cFoo(m,i) = cFoo(m,i) + t1(n,e)*OOOV(m,n,i,e)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
do e=1,nV
|
||
|
|
do n=1,nO
|
||
|
|
do f=1,nV
|
||
|
|
cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
! Occupied-virtual block
|
||
|
|
|
||
|
|
cFov(:,:) = Fov(:,:)
|
||
|
|
|
||
|
|
do m=1,nO
|
||
|
|
do e=1,nV
|
||
|
|
|
||
|
|
do n=1,nO
|
||
|
|
do f=1,nV
|
||
|
|
cFov(m,e) = cFov(m,e) + t1(n,f)*OOVV(m,n,e,f)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
! Virtual-virtual block
|
||
|
|
|
||
|
|
do a=1,nV
|
||
|
|
do e=1,nV
|
||
|
|
|
||
|
|
cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e)
|
||
|
|
|
||
|
|
do m=1,nO
|
||
|
|
cFvv(a,e) = cFvv(a,e) - 0.5d0*t1(m,a)*Fov(m,e)
|
||
|
|
end do
|
||
|
|
|
||
|
|
do m=1,nO
|
||
|
|
do f=1,nV
|
||
|
|
cFvv(a,e) = cFvv(a,e) + t1(m,f)*OVVV(m,a,f,e)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
do m=1,nO
|
||
|
|
do n=1,nO
|
||
|
|
do f=1,nV
|
||
|
|
cFvv(a,e) = cFvv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
end subroutine form_cF_nc
|