mirror of
https://github.com/pfloos/quack
synced 2024-12-25 22:03:44 +01:00
123 lines
3.4 KiB
Fortran
123 lines
3.4 KiB
Fortran
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subroutine soBSE(TDA_W,TDA,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW)
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! Compute the Bethe-Salpeter excitation energies
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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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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integer,intent(in) :: nS
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double precision,intent(in) :: eW(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: isp_W
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double precision :: EcRPA
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:)
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY_BSE(:,:)
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double precision,allocatable :: XmY_BSE(:,:)
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double precision,allocatable :: WA_sta(:,:)
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double precision,allocatable :: WB_sta(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: Y(:,:)
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double precision,allocatable :: Xinv(:,:)
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double precision,allocatable :: t(:,:,:,:)
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integer ::i,a,j,b,k,c,ia,jb,kc
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double precision :: EcBSE
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! Memory allocation
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allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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WA_sta(nS,nS),WB_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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isp_W = 3
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EcRPA = 0d0
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call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call static_screening_WA_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA_sta)
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call static_screening_WB_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB_sta)
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ispin = 3
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EcBSE = 0d0
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! Compute BSE excitation energies
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call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
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EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('soBSE@GW ',ispin,nS,OmBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',0.5d0*EcBSE,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! allocate(X(nS,nS),Y(nS,nS),Xinv(nS,nS),t(nO,nO,nV,nV))
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! X(:,:) = transpose(0.5d0*(XpY_BSE(:,:) + XmY_BSE(:,:)))
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! Y(:,:) = transpose(0.5d0*(XpY_BSE(:,:) - XmY_BSE(:,:)))
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! call matout(nS,nS,matmul(X,transpose(X))-matmul(Y,transpose(Y)))
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! call inverse_matrix(nS,X,Xinv)
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! t = 0d0
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! ia = 0
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! do i=1,nO
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! do a=1,nV
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! ia = ia + 1
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! jb = 0
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! do j=1,nO
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! do b=1,nV
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! jb = jb + 1
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! kc = 0
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! do k=1,nO
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! do c=1,nV
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! kc = kc + 1
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! t(i,j,a,b) = t(i,j,a,b) + Y(ia,kc)*Xinv(kc,jb)
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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 do
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! call matout(nO*nO,nV*nV,t)
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end subroutine soBSE
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