Inheritance diagram for qmworks.plams.tools.numdiff.NumGradResults:
Collaboration diagram for qmworks.plams.tools.numdiff.NumGradResults:
Public Member Functions | |
| def | get_gradient (self, atom, coord, func=None) |
 Public Member Functions inherited from qmworks.plams.core.results.Results | |
| def | __init__ (self, job) |
| def | refresh (self) |
| def | collect (self) |
| def | wait (self) |
| def | grep_file (self, filename, pattern='', options='') |
| def | awk_file (self, filename, script='', progfile=None, kwargs) |
| def | grep_output (self, pattern='', options='') |
| def | awk_output (self, script='', progfile=None, kwargs) |
| def | rename (self, old, new) |
| def | __getitem__ (self, name) |
Static Public Attributes | |
| s = self.job.settings.numgrad | |
| extract = func or s.get_energy | |
| list | energies = [extract(self.job.children[(atom,coord,i)].results) for i in s.steps] |
| coeffs | |
| denom | |
Additional Inherited Members | |
| Public Attributes inherited from qmworks.plams.core.results.Results | |
| job | |
| files | |
| finished | |
| done | |
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/tools/numdiff.py
