2020-01-29 21:15:48 +01:00
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BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
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2019-01-25 11:39:31 +01:00
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implicit none
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BEGIN_DOC
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! Pseudopotential integrals in |MO| basis
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END_DOC
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2020-01-29 21:15:48 +01:00
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if (read_mo_integrals_pseudo) then
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call ezfio_get_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals)
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print *, 'MO pseudopotential integrals read from disk'
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else if (do_pseudo) then
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call ao_to_mo( &
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ao_pseudo_integrals, &
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size(ao_pseudo_integrals,1), &
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mo_pseudo_integrals, &
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size(mo_pseudo_integrals,1) &
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)
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2020-01-28 23:37:30 +01:00
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else
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2020-01-29 21:15:48 +01:00
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mo_pseudo_integrals = 0.d0
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endif
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2019-01-25 11:39:31 +01:00
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2020-01-29 21:15:48 +01:00
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if (write_mo_integrals_pseudo) then
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call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(mo_pseudo_integrals)
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print *, 'MO pseudopotential integrals written to disk'
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2019-01-25 11:39:31 +01:00
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endif
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END_PROVIDER
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2020-02-20 22:22:03 +01:00
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BEGIN_PROVIDER [ double precision, mo_pseudo_integrals_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_pseudo_integrals or mo_pseudo_integrals_complex
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END_DOC
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if (is_complex) then
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2020-03-20 20:20:04 +01:00
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integer :: k,i_shft
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PROVIDE mo_pseudo_integrals_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_pseudo_integrals_diag(i+i_shft) = dble(mo_pseudo_integrals_kpts(i,i,k))
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enddo
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2020-02-20 22:22:03 +01:00
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enddo
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else
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PROVIDE mo_pseudo_integrals
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do i=1,mo_num
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mo_pseudo_integrals_diag(i) = mo_pseudo_integrals(i,i)
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enddo
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endif
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END_PROVIDER
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2019-01-25 11:39:31 +01:00
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