From 0b9c4147131a12d63bb4cb5cc110c2e5b13cdf38 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Wed, 13 Jul 2016 16:42:17 +0200
Subject: [PATCH] handle XC_functional_name correctly
---
parser/parser-octopus/parser_octopus.py | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/parser/parser-octopus/parser_octopus.py b/parser/parser-octopus/parser_octopus.py
index 74864f2..33b2e24 100644
--- a/parser/parser-octopus/parser_octopus.py
+++ b/parser/parser-octopus/parser_octopus.py
@@ -309,7 +309,6 @@ def parse(fname, fd):
pew.addValue('electronic_structure_method', 'DFT')
- # XXXXXXXXXXXX read XC functional from text output instead
if oct_theory_level == 'dft':
ndim = int(kwargs.get('dimensions', 3))
assert ndim in range(1, 4), ndim
@@ -317,9 +316,10 @@ def parse(fname, fd):
'lda_x_2d + lda_c_2d_amgb',
'lda_x + lda_c_pz_mod'][ndim - 1]
xcfunctional = kwargs.get('xcfunctional', default_xc)
- xcfunctional = ''.join(xcfunctional.split()).upper()
- with open_section('section_XC_functionals'):
- pew.addValue('XC_functional_name', xcfunctional)
+ for functional in xcfunctional.split('+'):
+ functional = functional.strip().upper()
+ with open_section('section_XC_functionals'):
+ pew.addValue('XC_functional_name', functional)
# Convergence parameters?
--
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