iodata.formats.cube module¶
Gaussian Cube file format.
Cube files are generated by various QC codes these days, including Gaussian, CP2K, GPAW, Q-Chem, …
Note that the second column in the geometry specification of the cube file is interpreted as the effective core charges.
-
dump_one
(f, data)[source]¶ Dump a single frame into a Gaussian Cube file.
- Parameters
f (
Textio
) – A writeable file object.data (
IOData
) – An IOData instance which must have the following attributes initialized:atcoords
,atnums
,cube
. If the following attributes are present, they are also dumped into the file:title
,atcorenums
.
Notes
None
-
load_one
(lit)[source]¶ Load a single frame from a Gaussian Cube file.
- Parameters
lit (
LineIterator
) – The line iterator to read the data from.- Returns
A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
atcoords
,atcorenums
,atnums
,cellvecs
,cube
.- Return type
data
Notes