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QuAcK/src/eDFT/unrestricted_hartree_potential.f90

34 lines
677 B
Fortran

subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
! Compute the unrestricted version of the Hartree potential
implicit none
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: mu,nu,la,si
! Output variables
double precision,intent(out) :: J(nBas,nBas)
J(:,:) = 0d0
do si=1,nBas
do la=1,nBas
do nu=1,nBas
do mu=1,nBas
J(mu,nu) = J(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
enddo
enddo
enddo
enddo
end subroutine unrestricted_hartree_potential