Commit 1c7488e6 authored by Micael Oliveira's avatar Micael Oliveira
Browse files

Fixing regexp for orbital energies.

parent d2eecac6
......@@ -451,7 +451,7 @@ def buildSinglePointSubMatchers():
startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["section_single_configuration_calculation", "section_dos"],
subMatchers = [
SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+.0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
# Mulliken population analysis:
SM(name = 'Mulliken population analysis',
startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*",
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment