mirror of https://github.com/pfloos/quack
193 lines
6.4 KiB
Fortran
193 lines
6.4 KiB
Fortran
subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
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! Compute the Bethe-Salpeter excitation energies at the pp level
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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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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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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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integer :: ispin
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integer :: isp_W
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logical :: dRPA = .false.
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logical :: dRPA_W = .true.
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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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 :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Om1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: Om2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: KC_sta(:,:)
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double precision,allocatable :: KD_sta(:,:)
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! Output variables
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double precision,intent(out) :: EcBSE(nspin)
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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isp_W = 1
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EcRPA = 0d0
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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))
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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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deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
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!-------------------
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! Singlet manifold
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!-------------------
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if(singlet) then
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write(*,*) '****************'
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write(*,*) '*** Singlets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 1
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EcBSE(ispin) = 0d0
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nOO = nO*(nO+1)/2
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nVV = nV*(nV+1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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!-------------------
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! Triplet manifold
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!-------------------
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if(triplet) then
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write(*,*) '****************'
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write(*,*) '*** Triplets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 2
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EcBSE(ispin) = 0d0
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
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call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
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call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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if(dBSE) &
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call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
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Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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end subroutine
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