From c008bc2d512b724c239cc0d84e64fd30b30f4c81 Mon Sep 17 00:00:00 2001
From: Mikkel Strange <mikst@fysik.dtu.dk>
Date: Fri, 16 Sep 2016 14:52:20 +0200
Subject: [PATCH] band structure functionality added
---
parser/parser-gpaw/parser2.py | 18 +++++++++++++++++-
1 file changed, 17 insertions(+), 1 deletion(-)
diff --git a/parser/parser-gpaw/parser2.py b/parser/parser-gpaw/parser2.py
index 21d8144..08c6aa7 100644
--- a/parser/parser-gpaw/parser2.py
+++ b/parser/parser-gpaw/parser2.py
@@ -137,7 +137,7 @@ def parse(filename):
p.addRealValue('energy_reference_fermi',
c(r.occupations.fermilevel, 'eV'))
if hasattr(r.results, 'forces'):
- p.addArrayValues('atom_forces_free',
+ p.addArrayValues('atom_forces_free_raw',
c(r.results.forces, 'eV/angstrom'))
if hasattr(r.results, 'magmoms'):
p.addArrayValues('x_gpaw_magnetic_moments',
@@ -154,6 +154,22 @@ def parse(filename):
p.addArrayValues('eigenvalues_occupation',
r.wave_functions.occupations)
#p.addArrayValues('eigenvalues_kpoints', r.IBZKPoints)
+ if hasattr(r.wave_functions, 'band_paths'): # could change in GPAW
+ with o(p, 'section_k_band'):
+ for band_path in r.wave_functions.band_paths:
+ with o(p, 'section_k_band_segment'):
+ p.addArrayValues('band_energies',
+ c(band_path.eigenvalues, 'eV'))
+ p.addArrayValues('band_k_points', 'eV',
+ band_path.kpoints)
+ p.addArrayValues('band_segm_labels',
+ band_path.labels)
+ p.addArrayValues('band_segm_start_end',
+ np.asarray(
+ [band_path.kpoints[0],
+ band_path.kpoints[-1]])
+
+
p.finishedParsingSession("ParseSuccess", None)
if __name__ == '__main__':
--
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