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32 lines
828 B
Fortran
32 lines
828 B
Fortran
subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
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! Compute the Fock exchange potential
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: Pw(nBas,nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,allocatable :: Fx(:,:)
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: Ex
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! Compute HF exchange matrix
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allocate(Fx(nBas,nBas))
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call unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
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Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
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- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
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end subroutine unrestricted_fock_exchange_individual_energy
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