示例#1
0
文件: ac_init.py 项目: ansobolev/shs
 def init_geom(self):
     bravais = self.bravais.GetValue()
     alat, unit = self.alat.GetValue()
     sc = self.sc.GetValue()
     dist = self.dist.GetValue()
     if len(self.types) == 0:
         comp = dict(zip([il.GetValue() for il in self.type_label], [ifs.GetValue() for ifs in self.typefs]))
     else:
         comp = dict(zip(self.types, [ifs.GetValue() for ifs in self.typefs]))
     g = Geom()
     g.initialize(bravais, comp, sc, alat, unit, dist_level=dist)
     g.geom2opts()
     return g.opts["AtomicCoordinatesAndAtomicSpecies"]