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working on BSE@GT
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@ -16,7 +16,12 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
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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,nC,nO,nV,nR,nS
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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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156
src/MBPT/Bethe_Salpeter_Tmatrix.f90
Normal file
156
src/MBPT/Bethe_Salpeter_Tmatrix.f90
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@ -0,0 +1,156 @@
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subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,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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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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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) :: 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) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: nOOs
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integer :: nOOt
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integer :: nVVs
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integer :: nVVt
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integer :: ispin
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integer :: iblock
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integer :: dERI
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integer :: xERI
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double precision :: EcRPA(nspin)
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double precision,allocatable :: Omega1s(:),Omega1t(:)
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double precision,allocatable :: X1s(:,:),X1t(:,:)
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double precision,allocatable :: Y1s(:,:),Y1t(:,:)
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double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
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double precision,allocatable :: Omega2s(:),Omega2t(:)
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double precision,allocatable :: X2s(:,:),X2t(:,:)
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double precision,allocatable :: Y2s(:,:),Y2t(:,:)
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double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
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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(nspin)
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! Memory allocation
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allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
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Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
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rho1s(nBas,nO,nVVs),rho2s(nBas,nV,nOOs), &
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Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
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rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt))
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allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
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! Dimensions of the pp-RPA linear reponse matrices
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nOOs = nO*nO
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nVVs = nV*nV
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nOOt = nO*(nO - 1)/2
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nVVt = nV*(nV - 1)/2
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! Initialize T matrix
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TA(:,:) = 0d0
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TB(:,:) = 0d0
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!----------------------------------------------
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! Compute T-matrix for alpha-beta block
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!----------------------------------------------
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ispin = 1
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iblock = 3
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dERI = +1d0
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xERI = +0d0
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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!----------------------------------------------
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! Compute T-matrix for alpha-alpha block
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!----------------------------------------------
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ispin = 2
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iblock = 4
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dERI = +1d0
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xERI = -1d0
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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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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ispin = 1
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EcBSE(ispin) = 0d0
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! Compute BSE singlet excitation energies
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,OmRPA, &
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rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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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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ispin = 2
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EcBSE(ispin) = 0d0
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! Compute BSE triplet excitation energies
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,OmRPA, &
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rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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end if
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end subroutine Bethe_Salpeter_Tmatrix
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64
src/MBPT/static_Tmatrix_TA.f90
Normal file
64
src/MBPT/static_Tmatrix_TA.f90
Normal file
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@ -0,0 +1,64 @@
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subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA)
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! Compute the OOVV block of the static T-matrix for the resonant block
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: eta
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double precision,intent(in) :: lambda
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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) :: rho1(nBas,nO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nV,nOO)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kl,cd
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! Output variables
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double precision,intent(out) :: TA(nS,nS)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do cd=1,nVV
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eps = Omega1(cd)**2 + eta**2
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chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
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enddo
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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enddo
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TA(ia,jb) = TA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine static_Tmatrix_TA
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64
src/MBPT/static_Tmatrix_TB.f90
Normal file
64
src/MBPT/static_Tmatrix_TB.f90
Normal file
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@ -0,0 +1,64 @@
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subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
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! Compute the OVVO block of the static T-matrix for the coupling block
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implicit none
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include 'parameters.h'
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! Input variables
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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) :: eta
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double precision,intent(in) :: lambda
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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) :: rho1(nBas,nO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nV,nOO)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kl,cd
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! Output variables
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double precision,intent(out) :: TB(nS,nS)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do cd=1,nVV
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eps = Omega1(cd)**2 + eta**2
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/eps
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enddo
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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enddo
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TB(ia,jb) = TB(ia,jb) + lambda*ERI(i,j,b,a) - 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine static_Tmatrix_TB
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@ -7,7 +7,12 @@ subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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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) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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