iodata.formats.fchk module¶
Gaussian FCHK file format.
-
dump_one
(f, data)[source]¶ Dump a single frame into a Gaussian Formatted Checkpoint file.
- Parameters
f (
Textio
) – A writeable file object.data (
IOData
) – An IOData instance which must have the following attributes initialized:atnums
,atcorenums
. If the following attributes are present, they are also dumped into the file:atcharges
,atcoords
,atfrozen
,atgradient
,athessian
,atmasses
,charge
,energy
,lot
,mo
,one_rdms
,obasis_name
,extra
,moments
.
Notes
None
-
load_many
(lit)[source]¶ Load a single frame from a XYZ 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
,atgradient
,atnums
,atcorenums
,energy
,extra
,title
.- Return type
data
Notes
Trajectories from a Gaussian optimization, relaxed scan or IRC calculation are written in groups of frames, called “points” in the Gaussian world, e.g. to discrimininate between different values of the constraint in a relaxed geometry. In most cases, e.g. IRC or conventional optimization, there is only one “point”. Within one “point”, one can have multiple geometries and their properties. This information is stored in the
extra
attribute:ipoint
is the counter for a pointnpoint
is the total number of points.istep
is the counter within one “point”nstep
is the total number of geometries within in a “point”.reaction_coordinate
is only present in case of an IRC calculation.
-
load_one
(lit)[source]¶ Load a single frame from a Gaussian Formatted Checkpoint 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:
atcharges
,atcoords
,atnums
,atcorenums
,energy
,lot
,mo
,obasis
,obasis_name
,run_type
,title
. The following may be loaded if present in the file:atfrozen
,atgradient
,athessian
,atmasses
,one_rdms
,extra
,moments
.- Return type
data
Notes