2020-01-29 21:15:48 +01:00
|
|
|
BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
|
2019-01-25 11:39:31 +01:00
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Nucleus-electron interaction on the |MO| basis
|
|
|
|
END_DOC
|
|
|
|
|
2020-01-29 21:15:48 +01:00
|
|
|
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'
|
2019-01-25 11:39:31 +01:00
|
|
|
else
|
2020-01-29 21:15:48 +01:00
|
|
|
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'
|
2019-01-25 11:39:31 +01:00
|
|
|
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
|
|
|
|
|
2020-02-20 22:22:03 +01:00
|
|
|
BEGIN_PROVIDER [ double precision, mo_integrals_n_e_diag,(mo_num)]
|
|
|
|
implicit none
|
|
|
|
integer :: i
|
|
|
|
BEGIN_DOC
|
|
|
|
! diagonal elements of mo_integrals_n_e or mo_integrals_n_e_complex
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
if (is_complex) then
|
|
|
|
PROVIDE mo_integrals_n_e_complex
|
|
|
|
do i=1,mo_num
|
|
|
|
mo_integrals_n_e_diag(i) = dble(mo_integrals_n_e_complex(i,i))
|
|
|
|
enddo
|
|
|
|
else
|
|
|
|
PROVIDE mo_integrals_n_e
|
|
|
|
do i=1,mo_num
|
|
|
|
mo_integrals_n_e_diag(i) = mo_integrals_n_e(i,i)
|
|
|
|
enddo
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|