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fix iteractive dynamical BSE
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@ -67,7 +67,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,
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gapGW = eGW(nO+1) - eGW(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(*,*) ' 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 GW gap = ',gapGW*HaToeV,' eV'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
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subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
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! Compute self-consistently the dynamical effects via perturbation theory for BSE
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@ -8,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
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! Input variables
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logical,intent(in) :: TDA
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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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@ -25,8 +26,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
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! Local variables
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logical :: dTDA = .true.
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integer :: ia
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integer,parameter :: maxS = 10
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double precision :: gapGW
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@ -40,14 +41,27 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
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double precision,allocatable :: OmOld(:)
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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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double precision,allocatable :: Ap_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: Bp_dyn(:,:)
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double precision,allocatable :: Bm_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),A_dyn(nS,nS))
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allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),Ap_dyn(nS,nS))
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if(.not.dTDA) allocate(B_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
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! Print main components of transition vectors
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
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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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end if
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gapGW = eGW(nO+1) - eGW(nO)
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@ -56,8 +70,9 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
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OmOld(:) = OmBSE(:)
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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(*,*) ' 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 GW gap = ',gapGW*HaToeV,' eV'
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write(*,*)
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -83,21 +98,21 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
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! Resonant part of the BSE correction
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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
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A_dyn(:,:))
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Ap_dyn(:,:))
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
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else
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! Anti-resonant part of the BSE correction
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call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
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A_dyn(:,:),B_dyn(:,:))
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Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_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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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
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end if
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