From 669d08897bcb037aa57a2df7a6f9908db6dff8a2 Mon Sep 17 00:00:00 2001
From: Daria Tomecka <zarvok79@yahoo.com>
Date: Thu, 29 Sep 2016 13:18:41 +0200
Subject: [PATCH] wien2k: convert units Ry -> J
---
parser/parser-wien2k/wien2k_parser.py | 8 ++++----
parser/parser-wien2k/wien2k_parser_in2.py | 2 +-
parser/parser-wien2k/wien2k_parser_in2c.py | 2 +-
3 files changed, 6 insertions(+), 6 deletions(-)
diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py
index 439b943..c0fe715 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser.py
@@ -141,10 +141,10 @@ class Wien2kContext(object):
backend.addValue('x_wien2k_smearing_kind', value)
- smearing_width = section['x_wien2k_smearing_width']
+ smearing_width = section['x_wien2k_smearing_width__rydberg']
if smearing_width is not None:
# value = ''
- backend.addValue('x_wien2k_smearing_width', value)
+ backend.addValue('x_wien2k_smearing_width__rydberg', value)
# atom labels
atom_labels = section['x_wien2k_atom_name']
@@ -214,7 +214,7 @@ mainFileDescription = SM(
SM(r":KPT\s*:\s*NUMBER\s*OF\s*K-POINTS:\s*(?P<x_wien2k_nr_kpts>[-+0-9.]+)"),
#SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\*\*[0-9.]+"),
SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\W\W[0-9.]+"),
- SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
+ SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap__rydberg>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
SM(r":NOE\s*:\s*NUMBER\sOF\sELECTRONS\s*=\s*(?P<x_wien2k_noe>[0-9.]+)"),
SM(r":FER\s*:\s(\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene>[-+0-9.]+)"),
SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*[0-9.]+\s*Ry\W\W[0-9.]+"),
@@ -231,7 +231,7 @@ mainFileDescription = SM(
SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)"),
SM(r":CTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\s*\sTOTAL\s*CHARGE\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_charge_in_sphere>[-+0-9.]+)",repeats = True),
# SM(r":NEC(?P<x_wien2k_necnr>[-+0-9]+)\s*:\s*NUCLEAR AND ELECTRONIC CHARGE\s*(?P<x_wien2k_nuclear_charge>[-+0-9.]+)\s*(?P<x_wien2k_electronic_charge>[0-9.]+)",repeats = True),
- SM(r":ENE\s*:\s*\W*\w*\W*\s*TOTAL\s*ENERGY\s*IN\s*Ry\s*=\s*(?P<energy_total>[-+0-9.]+)"),
+ SM(r":ENE\s*:\s*\W*\w*\W*\s*TOTAL\s*ENERGY\s*IN\s*Ry\s*=\s*(?P<x_wien2k_energy_total__rydberg>[-+0-9.]+)"),
SM(r":FOR[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_abs>[0-9.]+)\s*(?P<x_wien2k_for_x>[-++0-9.]+)\s*(?P<x_wien2k_for_y>[-+0-9.]+)\s*(?P<x_wien2k_for_z>[-+0-9.]+)\s*partial\sforces", repeats = True),
SM(r":FGL[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_x_gl>[-+0-9.]+)\s*(?P<x_wien2k_for_y_gl>[-+0-9.]+)\s*(?P<x_wien2k_for_z_gl>[-+0-9.]+)\s*partial\sforces", repeats = True)
]
diff --git a/parser/parser-wien2k/wien2k_parser_in2.py b/parser/parser-wien2k/wien2k_parser_in2.py
index c6fbc3a..b8d83fa 100644
--- a/parser/parser-wien2k/wien2k_parser_in2.py
+++ b/parser/parser-wien2k/wien2k_parser_in2.py
@@ -40,7 +40,7 @@ def buildIn2Matchers():
# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
SM(r"\s*(?P<x_wien2k_in2c_switch>[A-Z]+)\s*.*"),
SM(r"\s*(?P<x_wien2k_in2c_emin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_ne>[-+0-9.]+)\s*(?P<x_wien2k_in2c_espermin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_esper0>[-+0-9.]+)\s*.*"),
- SM(r"\s*(?P<smearing_kind>[A-Z]+)\s*\s*(?P<smearing_width>[-+0-9.]+)\s*.*"),
+ SM(r"\s*(?P<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<x_wien2k_smearing_width__rydberg>[-+0-9.]+)\s*.*"),
SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX")
])
diff --git a/parser/parser-wien2k/wien2k_parser_in2c.py b/parser/parser-wien2k/wien2k_parser_in2c.py
index 63f3a5f..d40ac28 100644
--- a/parser/parser-wien2k/wien2k_parser_in2c.py
+++ b/parser/parser-wien2k/wien2k_parser_in2c.py
@@ -38,7 +38,7 @@ def buildIn2cMatchers():
subMatchers = [
SM(r"\s*(?P<x_wien2k_in2c_switch>[A-Z]+)\s*.*"),
SM(r"\s*(?P<x_wien2k_in2c_emin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_ne>[-+0-9.]+)\s*(?P<x_wien2k_in2c_espermin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_esper0>[-+0-9.]+)\s*.*"),
- SM(r"\s*(?P<smearing_kind>[A-Z]+)\s*\s*(?P<smearing_width>[-+0-9.]+)\s*.*"),
+ SM(r"\s*(?P<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<x_wien2k_smearing_width__rydberg>[-+0-9.]+)\s*.*"),
SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX")
])
--
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