Inheritance diagram for qmworks.plams.interfaces.adfsuite.FCFJob:
Collaboration diagram for qmworks.plams.interfaces.adfsuite.FCFJob:
Public Member Functions | |
| def | __init__ (self, inputjob1=None, inputjob2=None, kwargs) |
 Public Member Functions inherited from qmworks.plams.interfaces.adfsuite.SCMJob | |
| def | get_input (self) |
| def | get_runscript (self) |
| def | check (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.SingleJob | |
| def | __init__ (self, molecule=None, kwargs) |
| def | get_input (self) |
| def | get_runscript (self) |
| def | hash (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.Job | |
| def | __init__ (self, name='plamsjob', settings=None, depend=None) |
| def | __getstate__ (self) |
| def | run (self, jobrunner=None, jobmanager=None, kwargs) |
| def | pickle (self, filename=None) |
| def | check (self) |
| def | hash (self) |
| def | prerun (self) |
| def | postrun (self) |
Public Attributes | |
| inputjob1 | |
| inputjob2 | |
| Public Attributes inherited from qmworks.plams.core.basejob.SingleJob | |
| molecule | |
| status | |
| Public Attributes inherited from qmworks.plams.core.basejob.Job | |
| status | |
| results | |
| name | |
| path | |
| jobmanager | |
| parent | |
| settings | |
| default_settings | |
| depend | |
Detailed Description
A class representing calculation of Franck-Condon factors using ``fcf`` program. Two new attributes are introduced: ``inputjob1`` and ``inputjob2``. They are used to supply KF files from previous runs to ``fcf`` program. The value can either be a string with a path to KF file or an instance of any type of |SCMJob| or |SCMResults| (in this case the path to corresponding KF file will be extracted automatically). If the value of ``inputjob1`` or ``inputjob2`` is ``None``, no automatic handling occurs and user needs to manually supply paths to input jobs using proper keywords placed in ``myjob.settings.input`` (``STATES`` or ``STATE1`` and ``STATE2``). The resulting ``TAPE61`` file is renamed to ``jobname.t61``.
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/interfaces/adfsuite.py
