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https://github.com/pfloos/quack
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125 lines
5.0 KiB
Fortran
125 lines
5.0 KiB
Fortran
subroutine Sangalli_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
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! Compute dynamical effects via perturbation theory for Sangalli's 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) :: 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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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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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) :: 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 :: gapGW
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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 :: Ap_dyn(:,:)
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double precision,allocatable :: ZAp_dyn(:,:)
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double precision,allocatable :: Bp_dyn(:,:)
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double precision,allocatable :: ZBp_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: Bm_dyn(:,:)
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double precision,allocatable :: ZBm_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_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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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static BSE excitation energies with Sangalli kernel '
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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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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,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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if(dTDA) then
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! call Sangalli_A_matrix_dynamic (eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:))
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! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:))
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ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
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else
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! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:))
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! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Am_dyn(:,:))
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! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Bp_dyn(:,:))
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! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Bm_dyn(:,:))
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! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:))
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! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAm_dyn(:,:))
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! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZBp_dyn(:,))
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! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZBm_dyn(:,))
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ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
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+ dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
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+ dot_product(Y(:),matmul(ZBm_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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ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
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OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
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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 Sangalli_dynamic_perturbation
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