mirror of
https://github.com/pfloos/quack
synced 2024-06-20 12:12:15 +02:00
66 lines
1.9 KiB
Fortran
66 lines
1.9 KiB
Fortran
subroutine Green_function(nBas,nO,nV,nWalk,nWP,cO,cV,eO_Quad,eV_Quad,AO, &
|
|
o1MO,o2MO,v1MO,v2MO,o11,o12,o21,o22,v11,v12,v21,v22)
|
|
|
|
! Calculate the Green functions
|
|
|
|
implicit none
|
|
|
|
include 'parameters.h'
|
|
include 'quadrature.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas,nO,nV,nWalk,nWP
|
|
double precision,intent(in) :: AO(nWalk,2,nBas),cO(nBas,nO),cV(nBas,nV), &
|
|
eO_Quad(nQuad,nO),eV_Quad(nQuad,nV)
|
|
|
|
! Local variables
|
|
|
|
integer :: kW,lW,klW,i,a,q
|
|
double precision :: o1MO(nWalk,nO),o2MO(nWalk,nO),v1MO(nWalk,nV),v2MO(nWalk,nV)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: o11(nQuad,nWP),o12(nQuad,nWP),o21(nQuad,nWP),o22(nQuad,nWP)
|
|
double precision,intent(out) :: v11(nQuad,nWP),v12(nQuad,nWP),v21(nQuad,nWP),v22(nQuad,nWP)
|
|
|
|
! Calculate occupied and virtual MOs
|
|
|
|
o1MO = matmul(AO(:,1,:),cO)
|
|
o2MO = matmul(AO(:,2,:),cO)
|
|
v1MO = matmul(AO(:,1,:),cV)
|
|
v2MO = matmul(AO(:,2,:),cV)
|
|
|
|
! Compute occupied Green functions
|
|
o11 = 0d0
|
|
o12 = 0d0
|
|
o21 = 0d0
|
|
o22 = 0d0
|
|
v11 = 0d0
|
|
v12 = 0d0
|
|
v21 = 0d0
|
|
v22 = 0d0
|
|
|
|
do q=1,nQuad
|
|
klW = 0
|
|
do kW=1,nWalk-1
|
|
do lW=kW+1,nWalk
|
|
klW = klW + 1
|
|
do i=1,nO
|
|
o11(q,klW) = o11(q,klW) + o1MO(kW,i)*o1MO(lW,i)*eO_Quad(q,i)
|
|
o12(q,klW) = o12(q,klW) + o1MO(kW,i)*o2MO(lW,i)*eO_Quad(q,i)
|
|
o21(q,klW) = o21(q,klW) + o2MO(kW,i)*o1MO(lW,i)*eO_Quad(q,i)
|
|
o22(q,klW) = o22(q,klW) + o2MO(kW,i)*o2MO(lW,i)*eO_Quad(q,i)
|
|
enddo
|
|
do a=1,nV
|
|
v11(q,klW) = v11(q,klW) + v1MO(kW,a)*v1MO(lW,a)*eV_Quad(q,a)
|
|
v12(q,klW) = v12(q,klW) + v1MO(kW,a)*v2MO(lW,a)*eV_Quad(q,a)
|
|
v21(q,klW) = v21(q,klW) + v2MO(kW,a)*v1MO(lW,a)*eV_Quad(q,a)
|
|
v22(q,klW) = v22(q,klW) + v2MO(kW,a)*v2MO(lW,a)*eV_Quad(q,a)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine Green_function
|