mirror of https://github.com/pfloos/quack
124 lines
3.9 KiB
Fortran
124 lines
3.9 KiB
Fortran
subroutine GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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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) :: dophBSE2
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logical,intent(in) :: TDA_W
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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) :: 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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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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logical :: dRPA_W = .true.
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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 :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: W(:,:,:,:)
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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(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
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Aph(nS,nS),Bph(nS,nS),KA_sta(nS,nS),KB_sta(nS,nS), &
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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 phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
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if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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call GGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
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call GGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_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 phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
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! Second-order BSE static kernel
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! if(dophBSE2) then
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! allocate(W(nBas,nBas,nBas,nBas))
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! write(*,*)
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! write(*,*) '*** Second-order BSE static kernel activated! ***'
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! write(*,*)
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! call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W)
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! call GW_phBSE2_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KA_sta)
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! if(.not.TDA) call GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KB_sta)
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! deallocate(W)
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! end if
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Aph(:,:) = Aph(:,:) + KA_sta(:,:)
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if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:)
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call phLR(TDA,nS,Aph,Bph,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GW@GHF','spinorbital',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!----------------------------------------------------!
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! Compute the dynamical screening at the phBSE level !
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!----------------------------------------------------!
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! if(dBSE) &
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! call GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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! OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta)
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end subroutine
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