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qp2/src/mo_one_e_ints/pot_mo_ints.irp.f

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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Nucleus-electron interaction on the |MO| basis
END_DOC
if (read_mo_integrals_e_n) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
print *, 'MO N-e integrals read from disk'
else
call ao_to_mo( &
ao_integrals_n_e, &
size(ao_integrals_n_e,1), &
mo_integrals_n_e, &
size(mo_integrals_n_e,1) &
)
endif
if (write_mo_integrals_e_n) then
call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e)
print *, 'MO N-e integrals written to disk'
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_integrals_n_e_per_atom, (mo_num,mo_num,nucl_num)]
implicit none
BEGIN_DOC
! mo_integrals_n_e_per_atom(i,j,k) =
! $\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle$.
! where R_k is the coordinate of the k-th nucleus.
END_DOC
integer :: k
mo_integrals_n_e_per_atom = 0.d0
do k = 1, nucl_num
call ao_to_mo( &
ao_integrals_n_e_per_atom(1,1,k), &
size(ao_integrals_n_e_per_atom,1), &
mo_integrals_n_e_per_atom(1,1,k), &
size(mo_integrals_n_e_per_atom,1) &
)
enddo
END_PROVIDER