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added the keyword for point charges in ao_one_e_ints
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@ -124,3 +124,8 @@ doc: Coordinate of each point charge.
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interface: ezfio
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size: (ao_one_e_ints.n_pts_charge,3)
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[point_charges]
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type: logical
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doc: If |true|, point charges (see ao_one_e_ints/write_pt_charges.py) are added to the one-electron potential
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interface: ezfio,provider,ocaml
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default: False
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@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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IF(do_pseudo) THEN
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ao_integrals_n_e += ao_pseudo_integrals
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ENDIF
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IF(point_charges) THEN
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ao_integrals_n_e += ao_integrals_pt_chrg
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ENDIF
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endif
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