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constant_averaged_pp_interaction is renamed const_ave_pp

This commit is contained in:
Atsushi Togo 2018-10-17 13:34:53 +09:00
parent 39d6c6b1c3
commit 9f28adb6d3
4 changed files with 31 additions and 31 deletions
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2
doc/command-options.rst
View File

@ -969,7 +969,7 @@ Then
``--const-ave-pp``: Use constant phonon-phonon interaction strength
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``CONSTANT_AVERAGED_PP_INTERACTION``, ``.TRUE.`` or ``.FALSE.``)
(Setting tag: ``CONST_AVE_PP``, ``.TRUE.`` or ``.FALSE.``)
Averaged phonon-phonon interaction (:math:`P_{\mathbf{q}j}`) is
replaced by this constant value and :math:`|\Phi_{\lambda \lambda'

4
phono3py/cui/phono3py_argparse.py
View File

@ -47,7 +47,7 @@ def get_parser():
band_paths=None,
band_points=None,
cell_filename=None,
constant_averaged_pp_interaction=None,
const_ave_pp=None,
crystal_mode=False,
cutoff_fc3_distance=None,
cutoff_frequency=None,
@ -196,7 +196,7 @@ def get_parser():
action="store_true",
help="Create phonopy FORCE_SETS from FORCES_FC2")
parser.add_argument(
"--const-ave-pp", dest="constant_averaged_pp_interaction", type=float,
"--const-ave-pp", dest="const_ave_pp", type=float,
help="Set constant averaged ph-ph interaction (Pqj)")
parser.add_argument(
"--crystal", dest="crystal_mode", action="store_true",

55
phono3py/cui/settings.py
View File

@ -8,7 +8,7 @@ class Phono3pySettings(Settings):
self._boundary_mfp = 1.0e6 # In micrometre. The default value is
# just set to avoid divergence.
self._coarse_mesh_shifts = None
self._constant_averaged_pp_interaction = None
self._const_ave_pp = None
self._create_displacements = False
self._cutoff_fc3_distance = None
self._cutoff_pair_distance = None
@ -76,10 +76,10 @@ class Phono3pySettings(Settings):
return self._create_displacements
def set_constant_averaged_pp_interaction(self, ave_pp):
self._constant_averaged_pp_interaction = ave_pp
self._const_ave_pp = ave_pp
def get_constant_averaged_pp_interaction(self):
return self._constant_averaged_pp_interaction
return self._const_ave_pp
def set_cutoff_fc3_distance(self, cutoff_fc3_distance):
self._cutoff_fc3_distance = cutoff_fc3_distance
@ -384,10 +384,10 @@ class Phono3pyConfParser(ConfParser):
if self._args.boundary_mfp is not None:
self._confs['boundary_mfp'] = self._args.boundary_mfp
if 'constant_averaged_pp_interaction' in self._args:
const_ave_pp = self._args.constant_averaged_pp_interaction
if 'const_ave_pp' in self._args:
const_ave_pp = self._args.const_ave_pp
if const_ave_pp is not None:
self._confs['constant_averaged_pp_interaction'] = const_ave_pp
self._confs['const_ave_pp'] = const_ave_pp
if 'cutoff_fc3_distance' in self._args:
cutoff_fc3 = self._args.cutoff_fc3_distance
@ -548,11 +548,11 @@ class Phono3pyConfParser(ConfParser):
if 'use_alm_fc2' in self._args:
if self._args.use_alm_fc2:
self._confs['use_alm_fc2'] = '.true.'
self._confs['alm_fc2'] = '.true.'
if 'use_alm_fc3' in self._args:
if self._args.use_alm_fc3:
self._confs['use_alm_fc3'] = '.true.'
self._confs['alm_fc3'] = '.true.'
if 'use_ave_pp' in self._args:
if self._args.use_ave_pp:
@ -614,10 +614,9 @@ class Phono3pyConfParser(ConfParser):
self.set_parameter('boundary_mfp',
float(confs['boundary_mfp']))
if conf_key == 'constant_averaged_pp_interaction':
self.set_parameter(
'constant_averaged_pp_interaction',
float(confs['constant_averaged_pp_interaction']))
if conf_key in ('constant_averaged_pp_interaction'
'const_ave_pp'):
self.set_parameter('const_ave_pp', float(confs['const_ave_pp']))
if conf_key == 'cutoff_fc3_distance':
self.set_parameter('cutoff_fc3_distance',
@ -831,17 +830,17 @@ class Phono3pyConfParser(ConfParser):
else:
self.set_parameter('temperatures', vals)
if conf_key == 'use_alm_fc2':
if confs['use_alm_fc2'].lower() == '.false.':
self.set_parameter('use_alm_fc2', False)
elif confs['use_alm_fc2'].lower() == '.true.':
self.set_parameter('use_alm_fc2', True)
if conf_key == 'alm_fc2':
if confs['alm_fc2'].lower() == '.false.':
self.set_parameter('alm_fc2', False)
elif confs['alm_fc2'].lower() == '.true.':
self.set_parameter('alm_fc2', True)
if conf_key == 'use_alm_fc3':
if confs['use_alm_fc3'].lower() == '.false.':
self.set_parameter('use_alm_fc3', False)
elif confs['use_alm_fc3'].lower() == '.true.':
self.set_parameter('use_alm_fc3', True)
if conf_key == 'alm_fc3':
if confs['alm_fc3'].lower() == '.false.':
self.set_parameter('alm_fc3', False)
elif confs['alm_fc3'].lower() == '.true.':
self.set_parameter('alm_fc3', True)
if conf_key == 'use_ave_pp':
if confs['use_ave_pp'].lower() == '.false.':
@ -903,9 +902,9 @@ class Phono3pyConfParser(ConfParser):
self._settings.set_boundary_mfp(params['boundary_mfp'])
# Peierls type approximation for squared ph-ph interaction strength
if 'constant_averaged_pp_interaction' in params:
if 'const_ave_pp' in params:
self._settings.set_constant_averaged_pp_interaction(
params['constant_averaged_pp_interaction'])
params['const_ave_pp'])
# Cutoff distance of third-order force constants. Elements where any
# pair of atoms has larger distance than cut-off distance are set zero.
@ -1065,12 +1064,12 @@ class Phono3pyConfParser(ConfParser):
self._settings.set_temperatures(params['temperatures'])
# Use ALM for creating fc2
if 'use_alm_fc2' in params:
self._settings.set_use_alm_fc2(params['use_alm_fc2'])
if 'alm_fc2' in params:
self._settings.set_use_alm_fc2(params['alm_fc2'])
# Use ALM for creating fc3
if 'use_alm_fc3' in params:
self._settings.set_use_alm_fc3(params['use_alm_fc3'])
if 'alm_fc3' in params:
self._settings.set_use_alm_fc3(params['alm_fc3'])
# Use averaged ph-ph interaction
if 'use_ave_pp' in params:

1
setup.py
View File

@ -18,6 +18,7 @@ cc = None
if 'CC' in os.environ:
if 'clang' in os.environ['CC']:
cc = 'clang'
libgomp = '-lomp'
if 'gcc' in os.environ['CC']:
cc = 'gcc'
if cc == 'gcc' or cc is None: