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qmcchem/src/mo_point.irp.f

22 lines
365 B
Fortran

BEGIN_PROVIDER [ real, mo_value_p, (mo_tot_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals
END_DOC
integer :: i, j, k
do j=1,mo_num
mo_value_p(j) = 0.
enddo
do k=1,ao_num
do j=1,mo_num
mo_value_p(j) = mo_value_p(j)+mo_coef_transp(j,k)*ao_value_p(k)
enddo
enddo
END_PROVIDER