From 4e1d4947b445260bfe6a2f31b75c3cb4edab3f33 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebasti=C3=A1n=20Alarc=C3=B3n=20Villaseca?= <villaseca@fhi-berlin.mpg.de> Date: Mon, 17 Oct 2016 15:40:01 +0200 Subject: [PATCH] Add HF methods --- parser/parser-orca/orca_parser.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 25981e8..9ddb78c 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -193,12 +193,16 @@ def buildSinglePointMatcher(): startReStr = r"\s*ORCA SCF\s*", sections = ["section_method"], subMatchers = [ + # A - For HF methods: + SM(r"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_hf_method>[-+0-9a-zA-Z()]+)"), + # B - For DFT methods: SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<x_orca_dft_method>[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]+)"), SM(r"\s+Correlation Functional\s+Correlation\s+\.\.\.\s+(?P<x_orca_correl_functional>[a-zA-Z0-9]+)"), SM(r"\s+LDA part of GGA corr\.\s+LDAOpt\s+\.\.\.\s+(?P<x_orca_lda_part_of_gga_corr>[a-zA-Z-+0-9]+)"), + # Common settings: SM(r"\s+Scalar relativistic method\s+\.\.\.\s+(?P<x_orca_scalar_relativistic_method>[a-zA-Z-+0-9]+)"), SM(r"\s+Speed of light used\s+Velit\s+\.\.\.\s+(?P<x_orca_speed_of_light_used>[0-9.]+)"), SM(r"\s+Hartree-Fock type\s+HFTyps+\.\.\.\s+(?P<x_orca_hf_type>[a-zA-Z]+)"), -- GitLab