2020-01-28 23:37:30 +01:00
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BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_pseudo_integrals_imag, (mo_num,mo_num)]
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&BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_complex, (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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2020-01-28 23:37:30 +01:00
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if (is_periodic) then
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integer :: i,j
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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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call ezfio_get_mo_one_e_ints_mo_integrals_pseudo_imag(mo_pseudo_integrals_imag)
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print *, 'MO pseudopotential integrals read from disk'
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do i=1,mo_num
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do j=1,mo_num
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mo_pseudo_integrals_complex(j,i) = dcmplx(mo_pseudo_integrals(j,i), &
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mo_pseudo_integrals_imag(j,i))
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enddo
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enddo
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else if (do_pseudo) then
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call ao_to_mo_complex( &
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ao_pseudo_integrals_complex, &
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size(ao_pseudo_integrals_complex,1), &
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mo_pseudo_integrals_complex, &
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size(mo_pseudo_integrals_complex,1) &
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)
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do i=1,mo_num
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do j=1,mo_num
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mo_pseudo_integrals(j,i)=dble(mo_pseudo_integrals_complex(j,i))
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mo_pseudo_integrals_imag(j,i)=dimag(mo_pseudo_integrals_complex(j,i))
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enddo
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enddo
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else
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2019-01-25 11:39:31 +01:00
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mo_pseudo_integrals = 0.d0
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2020-01-28 23:37:30 +01:00
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mo_pseudo_integrals_imag = 0.d0
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mo_pseudo_integrals_complex = (0.d0,0.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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call ezfio_set_mo_one_e_ints_mo_integrals_pseudo_imag(mo_pseudo_integrals_imag)
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print *, 'MO pseudopotential integrals written to disk'
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endif
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else
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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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2019-01-25 11:39:31 +01:00
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2020-01-28 23:37:30 +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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endif
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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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