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67 lines
2.3 KiB
Fortran
67 lines
2.3 KiB
Fortran
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
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! Compute dynamical effects via perturbation theory for BSE
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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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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision :: OmRPA(nS)
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double precision :: OmBSE(nS)
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double precision :: XpY(nS,nS)
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double precision :: XmY(nS,nS)
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double precision :: rho(nBas,nBas,nS)
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! Local variables
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integer :: ia
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integer,parameter :: maxS = 10
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: A_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS))
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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do ia=1,min(nS,maxS)
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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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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
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if(TDA) then
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
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else
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call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
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end if
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write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
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end do
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine Bethe_Salpeter_dynamic_perturbation
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