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https://github.com/pfloos/quack
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add hartree energy and potential
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29
src/eDFT/unrestricted_hartree_energy.f90
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29
src/eDFT/unrestricted_hartree_energy.f90
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subroutine unrestricted_hartree_energy(nBas,P,J,EH)
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! Compute the unrestricted version of the Hartree energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas,nspin)
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double precision,intent(in) :: J(nBas,nBas,nspin)
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! Local variables
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EH(nsp)
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! Compute the components of the Hartree energy
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EH(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EH(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
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EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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end subroutine unrestricted_hartree_energy
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33
src/eDFT/unrestricted_hartree_potential.f90
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33
src/eDFT/unrestricted_hartree_potential.f90
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subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
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! Compute the unrestricted version of the Hartree 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) :: 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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integer :: mu,nu,la,si
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! Output variables
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double precision,intent(out) :: J(nBas,nBas)
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J(:,:) = 0d0
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do si=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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J(mu,nu) = J(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
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enddo
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enddo
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enddo
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enddo
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end subroutine unrestricted_hartree_potential
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