From d2eecac6fd201ba423d59cd8dc846c2f565eec6b Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebasti=C3=A1n=20Alarc=C3=B3n=20Villaseca?=
<villaseca@fhi-berlin.mpg.de>
Date: Tue, 29 Nov 2016 12:14:44 +0100
Subject: [PATCH] Checking sections and variables for XC functionals
---
parser/parser-orca/orca_parser.py | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index 94aee85..c8d3961 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -118,9 +118,9 @@ class OrcaContext(object):
# RPBE: Revised PBE (functional form of X)
"RPBE": ["GGA_X_RPBE", "GGA_C_PBE"],
# PWP: PW91 exchange + P86 correlation
- "PW91": ["GGA_X_PW91", "GGA_C_P86"]
- # OLYP: the optimized exchange and LYP
- "OLYP": ["GGA_X_OPTX", "GGA_C_LYP"],
+ "PW91": ["GGA_X_PW91", "GGA_C_P86"],
+ # OLYP: Handy’s ‘optimal’ exchange and Lee-Yang-Parr correlation (the optimized exchange and LYP)
+ "OLYP": ["GGA_X_OPTX", "GGA_C_LYP", "GGA_XC_OPWLYP_D"],
# OPBE: the optimized exchange and PBE
"OPBE": ["GGA_XC_OPBE_D"],
#XLYP: the Xu/Goddard exchange and LYP
@@ -338,15 +338,15 @@ def buildSinglePointSubMatchers():
# SCF Settings:
SM(name = 'Orca SCF settings',
startReStr = r"\s*ORCA SCF\s*",
- sections = ["section_method"],
+ sections = ["section_method", "x_orca_section_functionals"],
fixedStartValues = {
"electronic_structure_method": "DFT"
},
subMatchers = [
# A - For HF methods:
- SM(r"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_hf_method>[-+0-9a-zA-Z()]+)"),
+ SM(r"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_XC_functional_type>[-+0-9a-zA-Z()]+)"),
# B - For DFT methods:
- SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<XC_functional_name>[a-zA-Z()]+)"),
+ SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<x_orca_XC_functional_type>[a-zA-Z()]+)"),
SM(r"\s+Exchange Functional\s+Exchange\s+\.\.\.\s+(?P<x_orca_exchange_functional>[a-zA-Z0-9]+)"),
SM(r"\s+X-Alpha parameter\s+XAlpha\s+\.\.\.\s+(?P<x_orca_xalpha_param>[-+0-9.eEdD]+)"),
SM(r"\s+Becke's b parameter\s+XBeta\s+\.\.\.\s+(?P<x_orca_beckes_beta_param>[-+0-9.eEdD]+)"),
--
GitLab