From 5333328258b51b82882df9bfb6505f94d8d4d6af Mon Sep 17 00:00:00 2001
From: temok-mx <temok.mx@gmail.com>
Date: Mon, 17 Feb 2020 13:29:32 +0100
Subject: [PATCH] nomad-lab/nomad-FAIR#273: Fix to include additional SCF cycle
that occurs when magnetic system converges to non-magnetic solution
---
quantumespressoparser/parser_quantum_espresso.py | 13 +++++++++++--
1 file changed, 11 insertions(+), 2 deletions(-)
diff --git a/quantumespressoparser/parser_quantum_espresso.py b/quantumespressoparser/parser_quantum_espresso.py
index 4369340..2a9741c 100644
--- a/quantumespressoparser/parser_quantum_espresso.py
+++ b/quantumespressoparser/parser_quantum_espresso.py
@@ -259,6 +259,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
LOGGER.info("EXX refinement in MD/relax run")
else:
raise Exception('running MD/relax calculation, but no new cell or atom coordinates found')
+
if exx_refine:
backend.addValue('x_qe_exx_refine', True)
exx_fraction = self.tmp.pop('exx_fraction', None)
@@ -292,6 +293,11 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
self, backend, gIndex, section):
"""trigger called when section_single_configuration_calculation
is closed"""
+
+ if 'extra_SCF' in self.tmp:
+ backend.addValue('x_qe_extra_SCF', True)
+ del(self.tmp['extra_SCF'])
+
backend.addValue('single_configuration_to_calculation_method_ref', self.sectionIdx['section_method'])
backend.addValue('single_configuration_calculation_to_system_ref', self.sectionIdx['section_system'])
# extract k band structure data if available
@@ -660,7 +666,6 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
"""trigger called when section_single_configuration_calculation
is closed"""
self.initialize_values()
-
self.tmp.pop('x_qe_t_profile_caller', None)
self.tmp.pop('x_qe_t_profile_category', None)
# manually open header sections, closed at the beginning of scf
@@ -1238,11 +1243,15 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
]
def SMs_relax_bfgs(self):
- return [
+ return self.SMs_md_system_new(suffix='extra_SCF') + [
SM(name="bfgs_info",
startReStr=r"\s*BFGS Geometry Optimization\s*$",
adHoc = lambda p: self.setTmp('md_relax', 'BFGS')
),
+ SM(name="lsda_relax_nonmag",
+ startReStr=r"\s*lsda relaxation : a final configuration with zero\s*$",
+ adHoc = lambda p: self.setTmp('extra_SCF', True)
+ ),
SM(name="bfgs_scf_cycles",
startReStr=r"\s*number of scf cycles\s*=\s*(?P<x_qe_t_md_bfgs_scf_cycles>\d+)\s*$",
subMatchers=[
--
GitLab