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qp2/src/nuclei/EZFIO.cfg

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[nucl_num]
doc: Number of nuclei
type: integer
interface: ezfio, provider
[nucl_label]
doc: Nuclear labels
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type: character*(32)
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size: (nuclei.nucl_num)
interface: ezfio, provider
[nucl_charge]
doc: Nuclear charges
type:double precision
size: (nuclei.nucl_num)
interface: ezfio, provider
[nucl_coord]
doc: Nuclear coordinates in the format (:, {x,y,z})
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type: double precision
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size: (nuclei.nucl_num,3)
interface: ezfio
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[io_nuclear_repulsion]
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doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
type: Disk_access
interface: ezfio,provider,ocaml
default: None
[nuclear_repulsion]
doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
type:double precision
interface: ezfio
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[is_periodic]
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type: logical
doc: If true, the calculation uses periodic boundary conditions
interface: ezfio, provider, ocaml
default: false
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[n_pts_charge]
type: integer
doc: Number of point charges to be added to the potential
interface: ezfio
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default: 0
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[pts_charge_z]
type: double precision
doc: Charge associated to each point charge
interface: ezfio
size: (nuclei.n_pts_charge)
[pts_charge_coord]
type: double precision
doc: Coordinate of each point charge.
interface: ezfio
size: (nuclei.n_pts_charge,3)
[point_charges]
type: logical
doc: If |true|, point charges (see nuclei/write_pt_charges.py) are added to the one-electron potential
interface: ezfio,provider,ocaml
default: False