mirror of
https://github.com/pfloos/quack
synced 2025-05-06 15:14:55 +02:00
85 lines
2.6 KiB
Fortran
85 lines
2.6 KiB
Fortran
subroutine complex_cRGF_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,Re_w,Im_w,Re_e,Im_e,ERI,Re_SigC,Im_SigC,Re_DS,Im_DS)
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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) :: p
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double precision,intent(in) :: eta
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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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double precision,intent(in) :: Re_e(nBas)
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double precision,intent(in) :: Im_e(nBas)
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double precision,intent(in) :: Re_w
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double precision,intent(in) :: Im_w
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complex*16,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps
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double precision :: eta_tilde
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complex*16 :: num
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complex*16 :: z_dummy
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! Output variables
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double precision,intent(out) :: Re_SigC
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double precision,intent(out) :: Im_SigC
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double precision,intent(out) :: Re_DS
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double precision,intent(out) :: Im_DS
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! Initialize
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Re_SigC = 0d0
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Im_SigC = 0d0
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Re_DS = 0d0
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Im_DS = 0d0
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! Compute GF2 self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = Re_w + Re_e(a) - Re_e(i) - Re_e(j)
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eta_tilde = eta - Im_w + Im_e(i) + Im_e(a) - Im_e(j)
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num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC = Re_SigC + real(z_dummy)
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Im_SigC = Im_SigC + aimag(z_dummy)
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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-2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS = Re_DS + real(z_dummy)
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Im_DS = Im_DS + aimag(z_dummy)
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end do
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end do
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end do
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = Re_w + Re_e(i) - Re_e(a) - Re_e(b)
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eta_tilde = eta + Im_w - Im_e(a) - Im_e(b) + Im_e(i)
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num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),-eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC = Re_SigC + real(z_dummy)
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Im_SigC = Im_SigC + aimag(z_dummy)
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS = Re_DS + real(z_dummy)
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Im_DS = Im_DS + aimag(z_dummy)
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end do
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end do
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end do
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end subroutine
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