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29 lines
1.0 KiB
Fortran
29 lines
1.0 KiB
Fortran
BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_complex, (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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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_complex(mo_pseudo_integrals_complex)
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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_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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else
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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_complex(mo_pseudo_integrals_complex)
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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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