mirror of https://github.com/pfloos/quack
169 lines
3.5 KiB
Fortran
169 lines
3.5 KiB
Fortran
subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
|
|
|
|
! Compute linear response
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: dRPA
|
|
integer,intent(in) :: ispin
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC(nspin)
|
|
integer,intent(in) :: nO(nspin)
|
|
integer,intent(in) :: nV(nspin)
|
|
integer,intent(in) :: nR(nspin)
|
|
integer,intent(in) :: nSa
|
|
integer,intent(in) :: nSb
|
|
integer,intent(in) :: nSt
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision :: delta_dRPA
|
|
double precision,external :: Kronecker_delta
|
|
|
|
integer :: i,j,a,b,ia,jb
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Bph(nSt,nSt)
|
|
|
|
! Direct RPA
|
|
|
|
delta_dRPA = 0d0
|
|
if(dRPA) delta_dRPA = 1d0
|
|
|
|
!-----------------------------------------------
|
|
! Build B matrix for spin-conserving transitions
|
|
!-----------------------------------------------
|
|
|
|
if(ispin == 1) then
|
|
|
|
! aaaa block
|
|
|
|
ia = 0
|
|
do i=nC(1)+1,nO(1)
|
|
do a=nO(1)+1,nBas-nR(1)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(1)+1,nO(1)
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
jb = jb + 1
|
|
|
|
Bph(ia,jb) = lambda*ERI_aaaa(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,j,b,a)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! aabb block
|
|
|
|
ia = 0
|
|
do i=nC(1)+1,nO(1)
|
|
do a=nO(1)+1,nBas-nR(1)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(2)+1,nO(2)
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
jb = jb + 1
|
|
|
|
Bph(ia,nSa+jb) = lambda*ERI_aabb(i,j,a,b)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! bbaa block
|
|
|
|
ia = 0
|
|
do i=nC(2)+1,nO(2)
|
|
do a=nO(2)+1,nBas-nR(2)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(1)+1,nO(1)
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
jb = jb + 1
|
|
|
|
Bph(nSa+ia,jb) = lambda*ERI_aabb(j,i,b,a)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! bbbb block
|
|
|
|
ia = 0
|
|
do i=nC(2)+1,nO(2)
|
|
do a=nO(2)+1,nBas-nR(2)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(2)+1,nO(2)
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
jb = jb + 1
|
|
|
|
Bph(nSa+ia,nSa+jb) = lambda*ERI_bbbb(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,j,b,a)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
!-----------------------------------------------
|
|
! Build B matrix for spin-flip transitions
|
|
!-----------------------------------------------
|
|
|
|
if(ispin == 2) then
|
|
|
|
Bph(:,:) = 0d0
|
|
|
|
! abba block
|
|
|
|
ia = 0
|
|
do i=nC(1)+1,nO(1)
|
|
do a=nO(2)+1,nBas-nR(2)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(2)+1,nO(2)
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
jb = jb + 1
|
|
|
|
Bph(ia,nSa+jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,j,b,a)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! baab block
|
|
|
|
ia = 0
|
|
do i=nC(2)+1,nO(2)
|
|
do a=nO(1)+1,nBas-nR(1)
|
|
ia = ia + 1
|
|
jb = 0
|
|
do j=nC(1)+1,nO(1)
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
jb = jb + 1
|
|
|
|
Bph(nSa+ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(j,i,a,b)
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
|
|
end subroutine
|