Skip to content
Snippets Groups Projects
Commit 23411d94 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Checking energy_total

parent 885752c7
No related branches found
No related tags found
No related merge requests found
...@@ -231,7 +231,7 @@ def buildSinglePointMatcher(): ...@@ -231,7 +231,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*SCF ITERATIONS\s*", startReStr = r"\s*SCF ITERATIONS\s*",
sections = ["section_scf_iteration"], sections = ["section_scf_iteration"],
subMatchers = [ 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(): ...@@ -261,13 +261,13 @@ def buildSinglePointMatcher():
# Final SCF total Energy: # Final SCF total Energy:
SM(name = 'Total Energy', SM(name = 'Total Energy',
startReStr = r"\s*TOTAL SCF ENERGY\s*", startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = ["section_scf_iteration"], sections = ["section_single_configuration_calculation"],
subMatchers = [ 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: # Energy Components:
SM(name = 'Energy Components', SM(name = 'Energy Components',
startReStr = r"\s*Components:\s*", startReStr = r"\s*Components:\s*",
sections = ["section_scf_iteration"], sections = ["section_single_configuration_calculation"],
subMatchers = [ subMatchers = [
SM(r"\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)"), 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]+)"), SM(r"\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)"),
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment