mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:33 +02:00
168 lines
5.1 KiB
Fortran
168 lines
5.1 KiB
Fortran
subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn,ZB_dyn)
|
|
|
|
! Compute the anti-resonant part of the dynamic BSE2 matrix
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: ispin
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
|
double precision,intent(in) :: eta
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: eGF(nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision :: dem,num
|
|
integer :: i,j,k,l
|
|
integer :: a,b,c,d
|
|
integer :: ia,jb
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: B_dyn(nS,nS)
|
|
double precision,intent(out) :: ZB_dyn(nS,nS)
|
|
|
|
! Initialization
|
|
|
|
B_dyn(:,:) = 0d0
|
|
ZB_dyn(:,:) = 0d0
|
|
|
|
! Second-order correlation kernel for the block A of the singlet manifold
|
|
|
|
if(ispin == 1) then
|
|
|
|
ia = 0
|
|
do i=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
ia = ia + 1
|
|
|
|
jb = 0
|
|
do j=nC+1,nO
|
|
do b=nO+1,nBas-nR
|
|
jb = jb + 1
|
|
|
|
do k=nC+1,nO
|
|
do c=nO+1,nBas-nR
|
|
|
|
dem = - eGF(a) + eGF(k) - eGF(c) + eGF(j)
|
|
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
|
- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
dem = + eGF(i) - eGF(c) + eGF(k) - eGF(b)
|
|
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
|
|
- ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
do c=nO+1,nBas-nR
|
|
do d=nO+1,nBas-nR
|
|
|
|
dem = + eGF(i) + eGF(j) - eGF(c) - eGF(d)
|
|
num = 2d0*ERI(a,b,c,d)*ERI(c,d,i,j) - ERI(a,b,c,d)*ERI(c,d,j,i) &
|
|
- ERI(a,b,d,c)*ERI(c,d,i,j) + 2d0*ERI(a,b,d,c)*ERI(c,d,j,i)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do l=nC+1,nO
|
|
|
|
dem = - eGF(a) - eGF(b) + eGF(k) + eGF(l)
|
|
num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) &
|
|
- ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
! Second-order correlation kernel for the block A of the triplet manifold
|
|
|
|
if(ispin == 2) then
|
|
|
|
ia = 0
|
|
do i=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
ia = ia + 1
|
|
|
|
jb = 0
|
|
do j=nC+1,nO
|
|
do b=nO+1,nBas-nR
|
|
jb = jb + 1
|
|
|
|
do k=nC+1,nO
|
|
do c=nO+1,nBas-nR
|
|
|
|
dem = - eGF(a) + eGF(k) - eGF(c) + eGF(j)
|
|
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
dem = + eGF(i) - eGF(c) + eGF(k) - eGF(b)
|
|
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
do c=nO+1,nBas-nR
|
|
do d=nO+1,nBas-nR
|
|
|
|
dem = + eGF(i) + eGF(j) - eGF(c) - eGF(d)
|
|
num = ERI(a,b,c,d)*ERI(c,d,j,i) + ERI(a,b,d,c)*ERI(c,d,i,j)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
do k=nC+1,nO
|
|
do l=nC+1,nO
|
|
|
|
dem = - eGF(a) - eGF(b) + eGF(k) + eGF(l)
|
|
num = ERI(a,b,k,l)*ERI(k,l,j,i) + ERI(a,b,l,k)*ERI(k,l,i,j)
|
|
|
|
B_dyn(ia,jb) = B_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
|
|
end subroutine BSE2_B_matrix_dynamic
|