2015-05-11 19:41:56 +02:00
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BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
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implicit none
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BEGIN_DOC
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! interaction nuclear electron on the MO basis
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END_DOC
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2016-09-22 11:28:27 +02:00
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if (read_mo_one_integrals) then
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call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
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size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
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print *, 'MO pseudopotential integrals read from disk'
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else
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call ao_to_mo( &
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ao_pseudo_integral, &
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size(ao_pseudo_integral,1), &
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mo_pseudo_integral, &
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2016-09-22 12:28:12 +02:00
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size(mo_pseudo_integral,1) &
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2016-09-22 11:28:27 +02:00
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)
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endif
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if (write_mo_one_integrals) then
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call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
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size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
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print *, 'MO pseudopotential integrals written to disk'
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2015-05-11 19:41:56 +02:00
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endif
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2016-09-22 11:28:27 +02:00
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2015-05-11 19:41:56 +02:00
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END_PROVIDER
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2015-05-13 22:52:03 +02:00
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