Commit 23411d94 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Checking energy_total

parent 885752c7
......@@ -231,7 +231,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*SCF ITERATIONS\s*",
sections = ["section_scf_iteration"],
subMatchers = [
SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_scf__hartree>[-+0-9.eEdD]+)", repeats = True),
]
),
# *****************************************************
......@@ -261,13 +261,13 @@ def buildSinglePointMatcher():
# Final SCF total Energy:
SM(name = 'Total Energy',
startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = ["section_scf_iteration"],
sections = ["section_single_configuration_calculation"],
subMatchers = [
SM(r"\s*Total Energy\s+:\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"),
# Energy Components:
SM(name = 'Energy Components',
startReStr = r"\s*Components:\s*",
sections = ["section_scf_iteration"],
sections = ["section_single_configuration_calculation"],
subMatchers = [
SM(r"\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)"),
......
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