mirror of https://github.com/pfloos/quack
141 lines
3.8 KiB
Fortran
141 lines
3.8 KiB
Fortran
subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eGW,Om,rho,OmBSE,KC_dyn,ZC_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nVV
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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double precision,intent(in) :: OmBSE
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! Local variables
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double precision :: dem,num
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integer :: m
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integer :: a,b,c,d
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integer :: ab,cd
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! Output variables
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double precision,intent(out) :: KC_dyn(nVV,nVV)
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double precision,intent(out) :: ZC_dyn(nVV,nVV)
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! Initialization
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KC_dyn(:,:) = 0d0
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ZC_dyn(:,:) = 0d0
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! Build dynamic A matrix
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if(ispin == 1) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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do m=1,nS
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dem = OmBSE - eGW(c) - Om(m) - eGW(b)
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num = rho(a,c,m)*rho(b,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(c) - Om(m) - eGW(a)
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num = rho(b,c,m)*rho(a,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(d) - Om(m) - eGW(a)
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num = rho(a,c,m)*rho(b,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(d) - Om(m) - eGW(b)
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num = rho(b,c,m)*rho(a,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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end do
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end do
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end do
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end if
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if(ispin == 2) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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do m=1,nS
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dem = OmBSE - eGW(c) - Om(m) - eGW(b)
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num = rho(a,c,m)*rho(b,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(c) - Om(m) - eGW(a)
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num = rho(b,c,m)*rho(a,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(d) - Om(m) - eGW(a)
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num = rho(a,c,m)*rho(b,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(d) - Om(m) - eGW(b)
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num = rho(b,c,m)*rho(a,d,m)
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KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
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ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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end do
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end do
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end do
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end if
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end subroutine
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