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added the keyword for point charges in ao_one_e_ints

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eginer 2023-01-18 11:40:14 +01:00
parent 8ea1b5c023
commit ec05b8c329
2 changed files with 8 additions and 0 deletions
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5
src/ao_one_e_ints/EZFIO.cfg
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@ -124,3 +124,8 @@ doc: Coordinate of each point charge.
interface: ezfio interface: ezfio
size: (ao_one_e_ints.n_pts_charge,3) size: (ao_one_e_ints.n_pts_charge,3)
[point_charges]
type: logical
doc: If |true|, point charges (see ao_one_e_ints/write_pt_charges.py) are added to the one-electron potential
interface: ezfio,provider,ocaml
default: False

3
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
IF(do_pseudo) THEN IF(do_pseudo) THEN
ao_integrals_n_e += ao_pseudo_integrals ao_integrals_n_e += ao_pseudo_integrals
ENDIF ENDIF
IF(point_charges) THEN
ao_integrals_n_e += ao_integrals_pt_chrg
ENDIF
endif endif