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
|
|
|
|
|
|
2019-07-23 14:54:03 +02:00
|
|
|
[io_nuclear_repulsion]
|
2019-01-25 11:39:31 +01:00
|
|
|
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
|
