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quack/src/QuAcK/BSE_dynamic_perturbation.f90

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2020-04-22 00:39:52 +02:00
subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for BSE
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: TDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision :: OmRPA(nS)
double precision :: OmBSE(nS)
double precision :: XpY(nS,nS)
double precision :: XmY(nS,nS)
double precision :: rho(nBas,nBas,nS)
! Local variables
integer :: ia
integer,parameter :: maxS = 10
double precision,allocatable :: OmDyn(:)
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: A_dyn(:,:)
double precision,allocatable :: B_dyn(:,:)
! Memory allocation
allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS))
write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
write(*,*) '-----------------------------------------------------------------------------------------------------------'
do ia=1,maxS
X(:) = 0.5d0*(XpY(:,ia) + XmY(:,ia))
Y(:) = 0.5d0*(XpY(:,ia) - XmY(:,ia))
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),A_dyn(:,:))
if(TDA) then
B_dyn(:,:) = 0d0
else
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),B_dyn(:,:))
end if
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) - dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
end do
write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,*)
end subroutine BSE_dynamic_perturbation