esta.orcaBag.output_orca
¶
orca class to handle for the orca5 log file
orca
¶
gauss class for the orca5 output file
get_all_atomic_positions()
¶
get all atomic positions from the log file of orca
..important:: all the atomic positions are stored in pos_all array
get_xyz_file()
¶
get a single xyz file from atomic positions and atomic labels input.
.. note::
outfile: write data in xyz file specified by name outfile
get_all_xyz_file()
¶
get all xyz file by reading the atomic positions and atomic numbers:
.. note::
outfile: write data in xyz file specified by name outfile
get_all_xyz_in_a_file(comment=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
.. note::
outfile: write data in a single xyz file specified by name outfile;
here outfile = prefix+""+'all'+'.xyz'
get_single_point_energy()
¶
extract energies from the orca log file
.. note:: get the energies from the orca log file
for example: see below
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 48 CYCLES *
*****************************************************
Total Energy : -4491.78479971 Eh -122227.67834 eV Last Energy change ... -8.1855e-12 Tolerance : 1.0000e-08 Last Orbital Gradient ... 9.1721e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8358e-05
.... ....
Expectation value of
------------------------- --------------------
FINAL SINGLE POINT ENERGY -4492.008627452366
get_forces()
¶
TODO ......FOR ORCA ....
this is taken from gaussian .... TODO for orca ...
find the forces on all atoms along with max force, and min of all forces on atoms
parameters: self.filename: str name of the gaussian log file
get_homo_lumo()
¶
get homo, lumo, and band gaps in hartree (default) from log file of the gaussian, check whether spin polairsed system or not?