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https://github.com/pfloos/quack
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204 lines
5.6 KiB
Fortran
204 lines
5.6 KiB
Fortran
subroutine unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE,A_dyn)
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! Compute the extra term for dynamical Bethe-Salpeter equation for linear response in the unrestricted formalism
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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(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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integer,intent(in) :: nS_sc
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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,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: OmRPA(nS_sc)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
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double precision,intent(in) :: OmBSE
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! Local variables
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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(nSt,nSt)
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!--------------------------------------------------!
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! Build BSE matrix for spin-conserving transitions !
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!--------------------------------------------------!
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A_dyn(:,:) = 0d0
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if(ispin == 1) then
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! aaaa block
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ia = 0
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do i=nC(1)+1,nO(1)
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do a=nO(1)+1,nBas-nR(1)
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ia = ia + 1
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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chi = 0d0
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do kc=1,nS_sc
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,1)*OmRPA(kc)/(OmRPA(kc)**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,nS_sc
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eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,1))
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
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eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,1))
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 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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! bbbb block
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ia = 0
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do i=nC(2)+1,nO(2)
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do a=nO(2)+1,nBas-nR(2)
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ia = ia + 1
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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chi = 0d0
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do kc=1,nS_sc
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,2)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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enddo
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A_dyn(nSa+ia,nSa+jb) = A_dyn(nSa+ia,nSa+jb) - 2d0*lambda*chi
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chi = 0d0
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do kc=1,nS_sc
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eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,2))
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
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eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,2))
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(nSa+ia,nSa+jb) = A_dyn(nSa+ia,nSa+jb) - 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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end if
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!--------------------------------------------!
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! Build BSE matrix for spin-flip transitions !
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!--------------------------------------------!
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if(ispin == 2) then
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! abab block
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ia = 0
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do i=nC(1)+1,nO(1)
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do a=nO(2)+1,nBas-nR(2)
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ia = ia + 1
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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chi = 0d0
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do kc=1,nS_sc
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*OmRPA(kc)/(OmRPA(kc)**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,nS_sc
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eps = + OmBSE - OmRPA(kc) - (eGW(a,2) - eGW(j,1))
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
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eps = + OmBSE - OmRPA(kc) - (eGW(b,2) - eGW(i,1))
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chi = chi + rho_RPA(i,j,kc,1)*rho_RPA(a,b,kc,2)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - lambda*chi
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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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! baba block
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ia = 0
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do i=nC(2)+1,nO(2)
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do a=nO(1)+1,nBas-nR(1)
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ia = ia + 1
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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chi = 0d0
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do kc=1,nS_sc
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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enddo
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A_dyn(nSa+ia,nSa+jb) = A_dyn(nSa+ia,nSa+jb) - 2d0*lambda*chi
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chi = 0d0
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do kc=1,nS_sc
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eps = + OmBSE - OmRPA(kc) - (eGW(a,1) - eGW(j,2))
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
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eps = + OmBSE - OmRPA(kc) - (eGW(b,1) - eGW(i,2))
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chi = chi + rho_RPA(i,j,kc,2)*rho_RPA(a,b,kc,1)*eps/(eps**2 + eta**2)
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enddo
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A_dyn(nSa+ia,nSa+jb) = A_dyn(nSa+ia,nSa+jb) - lambda*chi
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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 unrestricted_Bethe_Salpeter_A_matrix_dynamic
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