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69 lines
2.2 KiB
Fortran
69 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
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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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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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else
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mo_pseudo_integrals = 0.d0
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endif
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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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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_pseudo_integrals_local, (mo_num,mo_num)]
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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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if (do_pseudo) then
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call ao_to_mo( &
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ao_pseudo_integrals_local, &
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size(ao_pseudo_integrals_local,1), &
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mo_pseudo_integrals_local, &
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size(mo_pseudo_integrals_local,1) &
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)
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else
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mo_pseudo_integrals_local = 0.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_pseudo_integrals_non_local, (mo_num,mo_num)]
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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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if (do_pseudo) then
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call ao_to_mo( &
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ao_pseudo_integrals_non_local, &
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size(ao_pseudo_integrals_non_local,1), &
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mo_pseudo_integrals_non_local, &
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size(mo_pseudo_integrals_non_local,1) &
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)
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else
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mo_pseudo_integrals_non_local = 0.d0
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endif
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END_PROVIDER
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