mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
66 lines
1.9 KiB
Fortran
66 lines
1.9 KiB
Fortran
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subroutine Green_function(nBas,nO,nV,nWalk,nWP,cO,cV,eO_Quad,eV_Quad,AO, &
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o1MO,o2MO,v1MO,v2MO,o11,o12,o21,o22,v11,v12,v21,v22)
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! Calculate the Green functions
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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integer,intent(in) :: nBas,nO,nV,nWalk,nWP
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double precision,intent(in) :: AO(nWalk,2,nBas),cO(nBas,nO),cV(nBas,nV), &
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eO_Quad(nQuad,nO),eV_Quad(nQuad,nV)
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! Local variables
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integer :: kW,lW,klW,i,a,q
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double precision :: o1MO(nWalk,nO),o2MO(nWalk,nO),v1MO(nWalk,nV),v2MO(nWalk,nV)
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! Output variables
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double precision,intent(out) :: o11(nQuad,nWP),o12(nQuad,nWP),o21(nQuad,nWP),o22(nQuad,nWP)
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double precision,intent(out) :: v11(nQuad,nWP),v12(nQuad,nWP),v21(nQuad,nWP),v22(nQuad,nWP)
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! Calculate occupied and virtual MOs
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o1MO = matmul(AO(:,1,:),cO)
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o2MO = matmul(AO(:,2,:),cO)
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v1MO = matmul(AO(:,1,:),cV)
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v2MO = matmul(AO(:,2,:),cV)
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! Compute occupied Green functions
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o11 = 0d0
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o12 = 0d0
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o21 = 0d0
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o22 = 0d0
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v11 = 0d0
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v12 = 0d0
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v21 = 0d0
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v22 = 0d0
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do q=1,nQuad
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klW = 0
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do kW=1,nWalk-1
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do lW=kW+1,nWalk
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klW = klW + 1
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do i=1,nO
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o11(q,klW) = o11(q,klW) + o1MO(kW,i)*o1MO(lW,i)*eO_Quad(q,i)
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o12(q,klW) = o12(q,klW) + o1MO(kW,i)*o2MO(lW,i)*eO_Quad(q,i)
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o21(q,klW) = o21(q,klW) + o2MO(kW,i)*o1MO(lW,i)*eO_Quad(q,i)
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o22(q,klW) = o22(q,klW) + o2MO(kW,i)*o2MO(lW,i)*eO_Quad(q,i)
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enddo
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do a=1,nV
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v11(q,klW) = v11(q,klW) + v1MO(kW,a)*v1MO(lW,a)*eV_Quad(q,a)
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v12(q,klW) = v12(q,klW) + v1MO(kW,a)*v2MO(lW,a)*eV_Quad(q,a)
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v21(q,klW) = v21(q,klW) + v2MO(kW,a)*v1MO(lW,a)*eV_Quad(q,a)
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v22(q,klW) = v22(q,klW) + v2MO(kW,a)*v2MO(lW,a)*eV_Quad(q,a)
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enddo
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enddo
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enddo
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enddo
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end subroutine Green_function
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