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https://github.com/pfloos/quack
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80 lines
2.4 KiB
Fortran
80 lines
2.4 KiB
Fortran
subroutine Bethe_Salpeter_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
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ERI,eT,eGT,EcBSE)
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! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
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implicit none
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include 'parameters.h'
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! Input variables
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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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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eT(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: ispin
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double precision :: EcRPA
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double precision,allocatable :: TA(:,:),TB(:,:)
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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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! Output variables
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double precision,intent(out) :: EcBSE
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! Memory allocation
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allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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!------------------!
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! Compute T-matrix !
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!------------------!
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ispin = 4
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call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eT,ERI, &
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Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TA)
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call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TB)
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!------------------!
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! Singlet manifold !
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!------------------!
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ispin = 3
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EcBSE = 0d0
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! Compute BSE singlet excitation energies
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call linear_response_BSE(ispin,.false.,.false.,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('BSE@GT ',ispin,nS,OmBSE)
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end subroutine Bethe_Salpeter_Tmatrix_so
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