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FB

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This commit is contained in:
Pierre-Francois Loos 2021-01-05 16:29:25 +01:00
parent e793ceaeca
commit 724284fe0c
2 changed files with 96 additions and 2 deletions
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9
src/CC/BCCD.f90
View File

@ -39,8 +39,10 @@ subroutine BCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,
double precision,allocatable :: delta_OOVV(:,:,:,:)
double precision,allocatable :: OOOO(:,:,:,:)
double precision,allocatable :: OOOV(:,:,:,:)
double precision,allocatable :: OOVV(:,:,:,:)
double precision,allocatable :: OVOV(:,:,:,:)
double precision,allocatable :: OVVV(:,:,:,:)
double precision,allocatable :: VVVV(:,:,:,:)
double precision,allocatable :: X1(:,:,:,:)
@ -102,12 +104,15 @@ subroutine BCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,
! Create integral batches
allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC),OOVV(nO-nC,nO-nC,nV-nR,nV-nR), &
OVOV(nO-nC,nV-nR,nO-nC,nV-nR),VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC),OOOV(nO-nC,nO-nC,nO-nC,nV-nR), &
OOVV(nO-nC,nO-nC,nV-nR,nV-nR),OVOV(nO-nC,nV-nR,nO-nC,nV-nR), &
OVVV(nO-nC,nV-nR,nV-nR,nV-nR),VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
OOOO(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
OOOV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nO+1:nBas-nR)
OOVV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
OVOV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
OVVV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
VVVV(:,:,:,:) = dbERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
deallocate(dbERI)

89
src/CC/form_FB.f90 Normal file
View File

@ -0,0 +1,89 @@
subroutine form_FB(nC,nO,nV,nR,foo,fvv,fov,OOOV,OOVV,OVVV,t,FooB,FvvB,FovB)
! Form the effective Fock operator for BCCD
implicit none
! Input variables
integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: foo(nO-nC,nO-nC)
double precision,intent(in) :: fvv(nV-nR,nV-nR)
double precision,intent(in) :: fov(nO-nC,nV-nR)
double precision,intent(in) :: OOOV(nO-nC,nO-nC,nO-nC,nV-nR)
double precision,intent(in) :: OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: OVVV(nO-nC,nV-nR,nV-nR,nV-nR)
double precision,intent(in) :: t(nO-nC,nO-nC,nV-nR,nV-nR)
! Local variables
integer :: i,j,k,a,b,c
! Output variables
double precision,intent(out) :: FooB(nO-nC,nO-nC)
double precision,intent(out) :: FvvB(nV-nR,nV-nR)
double precision,intent(out) :: FovB(nO-nC,nV-nR)
! Occupied-occupied block
FooB(:,:) = foo(:,:)
do i=1,nO-nC
do j=1,nO-nC
do k=1,nO-nC
do a=1,nV-nR
do b=1,nV-nR
FooB(i,k) = FooB(i,k) + 0.5d0*OOVV(k,j,a,b)*t(i,j,a,b)
enddo
enddo
enddo
enddo
enddo
! Virtual-virtual block
FvvB(:,:) = fvv(:,:)
do a=1,nV-nR
do b=1,nV-nR
do i=1,nO-nC
do j=1,nO-nC
do c=1,nV-nR
FvvB(a,c) = FvvB(a,c) - 0.5d0*OOVV(i,j,c,b)*t(i,j,a,b)
enddo
enddo
enddo
enddo
enddo
! Occupied-virtual block
FovB(:,:) = fov(:,:)
do i=1,nO-nC
do a=1,nV-nR
do j=1,nO-nC
do b=1,nV-nR
FovB(i,a) = FovB(i,a) - fov(j,b)*t(i,j,a,b)
enddo
enddo
do j=1,nO-nC
do b=1,nV-nR
do c=1,nV-nR
FovB(i,a) = FovB(i,a) + 0.5d0*OVVV(j,a,b,c)*t(i,j,b,c)
enddo
enddo
enddo
do j=1,nO-nC
do k=1,nO-nC
do b=1,nV-nR
FovB(i,a) = FovB(i,a) - 0.5d0*OOOV(j,k,i,b)*t(j,k,a,b)
enddo
enddo
enddo
enddo
enddo
end subroutine form_FB