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https://github.com/pfloos/quack
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70 lines
2.2 KiB
Fortran
70 lines
2.2 KiB
Fortran
subroutine GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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! Compute the second-order 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
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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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) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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logical :: dRPA = .false.
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: A_sta(:,:)
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double precision,allocatable :: B_sta(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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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(OmBSE(nS),XpY(nS,nS),XmY(nS,nS),A_sta(nS,nS),KA_sta(nS,nS))
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allocate(B_sta(nS,nS),KB_sta(nS,nS))
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EcBSE = 0d0
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call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta)
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if(.not.TDA) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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! Compute static kernel
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call GGF2_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
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if(.not.TDA) call GGF2_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
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A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
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if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
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! Compute phBSE@GF2 excitation energies
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call phGLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY)
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call print_excitation_energies('phBSE@GGF2','generalized',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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! if(dBSE) &
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! call GGF2_phBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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end subroutine
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