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qp2/src/nuclei/EZFIO.cfg

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2019-01-25 11:39:31 +01:00
[nucl_num]
doc: Number of nuclei
type: integer
interface: ezfio, provider
[nucl_label]
doc: Nuclear labels
type: character*(32)
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})
type: double precision
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