本文整理汇总了Python中pymatgen.analysis.structure_analyzer.RelaxationAnalyzer类的典型用法代码示例。如果您正苦于以下问题：Python RelaxationAnalyzer类的具体用法？Python RelaxationAnalyzer怎么用？Python RelaxationAnalyzer使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了RelaxationAnalyzer类的5个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: RelaxationAnalyzerTest
class RelaxationAnalyzerTest(unittest.TestCase):
def setUp(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Li2O'),
check_for_POTCAR=False)
s1 = p.structure
p = Poscar.from_file(os.path.join(test_dir, 'CONTCAR.Li2O'),
check_for_POTCAR=False)
s2 = p.structure
self.analyzer = RelaxationAnalyzer(s1, s2)
def test_vol_and_para_changes(self):
for k, v in self.analyzer.get_percentage_lattice_parameter_changes().items():
self.assertAlmostEqual(-0.0092040921155279731, v)
latt_change = v
vol_change = self.analyzer.get_percentage_volume_change()
self.assertAlmostEqual(-0.0273589101391,
vol_change)
# This is a simple cubic cell, so the latt and vol change are simply
# Related. So let's test that.
self.assertAlmostEqual((1 + latt_change) ** 3 - 1, vol_change)
def test_get_percentage_bond_dist_changes(self):
for k, v in self.analyzer.get_percentage_bond_dist_changes().items():
for k2, v2 in v.items():
self.assertAlmostEqual(-0.009204092115527862, v2)示例2: get_percentage_bond_distance_change
def get_percentage_bond_distance_change(self, n):
"""
Bond distance change after the introduction of interstitial.
Args:
n: index of interstitials
"""
def_struct = self._structs[n:n + 1][0] # copy
def_struct.remove(-1)
rv = RelaxationAnalyzer(self._blk_struct, def_struct)
return rv.get_percentage_bond_dist_changes()示例3: get_percentage_lattice_parameter_change
def get_percentage_lattice_parameter_change(self, n):
"""
Lattice parameter change after the introduction of interstitial
Args:
n: index of interstitials
"""
def_struct = self._structs[n:n + 1][0] # copy
def_struct.remove(-1)
rv = RelaxationAnalyzer(self._blk_struct, def_struct)
return rv.get_percentage_lattice_parameter_changes()示例4: get_percentage_volume_change
def get_percentage_volume_change(self, n):
"""
Volume change after the introduction of interstitial
Args:
n: index of interstitials
"""
def_struct = self._structs[n:n + 1][0]
def_struct.remove(-1)
rv = RelaxationAnalyzer(self._blk_struct, def_struct)
return rv.get_percentage_volume_change()示例5: setUp
def setUp(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Li2O'),
check_for_POTCAR=False)
s1 = p.structure
p = Poscar.from_file(os.path.join(test_dir, 'CONTCAR.Li2O'),
check_for_POTCAR=False)
s2 = p.structure
self.analyzer = RelaxationAnalyzer(s1, s2)