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https://github.com/pfloos/quack
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96 lines
2.4 KiB
Fortran
96 lines
2.4 KiB
Fortran
subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,A_dyn,ZA_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) :: nBas,nC,nO,nV,nR,nS
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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) :: OmRPA(nS)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
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double precision,intent(in) :: OmBSE
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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A_dyn(:,:) = 0d0
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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jb = 0
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!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmRPA,OmBSE,eGW,rho_RPA,nO,nBas,maxS,chi,eps,eta,nC,nR,lambda)
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = (b-nO) + (j-1)*(nBas-nO)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = (a-nO) + (i-1)*(nBas-nO)
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chi = 0d0
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do kc=1,maxS
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eps = OmRPA(kc)
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
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chi = 0d0
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do kc=1,maxS
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eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
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eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
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chi = 0d0
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do kc=1,maxS
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eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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!$omp end parallel do
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end subroutine
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