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70 lines
2.1 KiB
Fortran
70 lines
2.1 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
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implicit none
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BEGIN_DOC
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! Nucleus-electron interaction on the |MO| basis
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END_DOC
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if (read_mo_integrals_n_e) then
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call ezfio_get_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
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print *, 'MO N-e integrals read from disk'
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else
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call ao_to_mo( &
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ao_integrals_n_e, &
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size(ao_integrals_n_e,1), &
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mo_integrals_n_e, &
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size(mo_integrals_n_e,1) &
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)
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endif
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if (write_mo_integrals_n_e) then
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call ezfio_set_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
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print *, 'MO N-e integrals written to disk'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_integrals_n_e_per_atom, (mo_num,mo_num,nucl_num)]
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implicit none
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BEGIN_DOC
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! mo_integrals_n_e_per_atom(i,j,k) =
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! $\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle$.
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! where R_k is the coordinate of the k-th nucleus.
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END_DOC
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integer :: k
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mo_integrals_n_e_per_atom = 0.d0
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do k = 1, nucl_num
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call ao_to_mo( &
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ao_integrals_n_e_per_atom(1,1,k), &
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size(ao_integrals_n_e_per_atom,1), &
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mo_integrals_n_e_per_atom(1,1,k), &
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size(mo_integrals_n_e_per_atom,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_integrals_n_e_diag,(mo_num)]
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implicit none
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integer :: i
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BEGIN_DOC
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! diagonal elements of mo_integrals_n_e or mo_integrals_n_e_complex
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END_DOC
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if (is_complex) then
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integer :: k,i_shft
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PROVIDE mo_integrals_n_e_kpts
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do k=1,kpt_num
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i_shft = (k-1)*mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_integrals_n_e_diag(i+i_shft) = dble(mo_integrals_n_e_kpts(i,i,k))
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enddo
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enddo
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else
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PROVIDE mo_integrals_n_e
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do i=1,mo_num
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mo_integrals_n_e_diag(i) = mo_integrals_n_e(i,i)
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enddo
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endif
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END_PROVIDER
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