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https://github.com/pfloos/quack
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136 lines
4.8 KiB
Fortran
136 lines
4.8 KiB
Fortran
subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT, &
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dipole_int,OmBSE,XpY,XmY,TAs,TBs,TAt,TBt)
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! Compute dynamical effects via perturbation theory for BSE@GT
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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) :: ispin
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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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integer,intent(in) :: nOOs
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integer,intent(in) :: nVVs
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integer,intent(in) :: nOOt
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integer,intent(in) :: nVVt
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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) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: OmBSE(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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double precision,intent(in) :: Omega1s(nVVs)
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double precision,intent(in) :: Omega2s(nOOs)
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double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
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double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
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double precision,intent(in) :: Omega1t(nVVt)
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double precision,intent(in) :: Omega2t(nOOt)
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double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
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double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
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double precision,intent(in) :: TAs(nS,nS)
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double precision,intent(in) :: TBs(nS,nS)
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double precision,intent(in) :: TAt(nS,nS)
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double precision,intent(in) :: TBt(nS,nS)
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! Local variables
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integer :: ia
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integer :: maxS = 10
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double precision :: gapGT
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: ZDyn(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: dTAs(:,:)
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double precision,allocatable :: ZAs(:,:)
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double precision,allocatable :: dTAt(:,:)
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double precision,allocatable :: ZAt(:,:)
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! Memory allocation
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maxS = min(nS,maxS)
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allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),dTAs(nS,nS),ZAs(nS,nS),dTAt(nS,nS),ZAt(nS,nS))
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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write(*,*)
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else
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print*, ' Beyond-TDA dynamical correction for BSE@GT NYI'
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return
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end if
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OmDyn(:) = 0d0
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ZDyn(:) = 0d0
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do ia=1,maxS
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! Compute dynamical T-matrix for alpha-beta block
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call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,eGT,Omega1s,Omega2s,rho1s,rho2s,OmBSE(ia),dTAs,ZAs)
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! Compute dynamical T-matrix for alpha-beta block
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call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,eGT,Omega1t,Omega2t,rho1t,rho2t,OmBSE(ia),dTAt,ZAt)
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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! First-order correction
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if(ispin == 1) then
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ZDyn(ia) = dot_product(X,matmul(ZAt+ZAs,X))
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OmDyn(ia) = dot_product(X,matmul(dTAt+dTAs,X)) - dot_product(X,matmul(TAt+TAs,X))
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end if
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if(ispin == 2) then
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ZDyn(ia) = dot_product(X,matmul(ZAt-ZAs,X))
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OmDyn(ia) = dot_product(X,matmul(dTAt-dTAs,X)) - dot_product(X,matmul(TAt-TAs,X))
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end if
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ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
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OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
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end do
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!--------------!
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! Dump results !
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!--------------!
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gapGT = eGT(nO+1) - eGT(nO)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GT gap = ',gapGT*HaToeV,' eV'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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do ia=1,maxS
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
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ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia)
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation
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