Exemple #1
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 def __init__(self):
     self.exp = 0.5
     self.primitive = atomic_sto_primitive.s()
     self.npos = [[0.0, 0.0, 0.0]]
     self.npos_idx = 0
     self.box = box_bc.box_nopbc()
     self.norm = 1.0
Exemple #2
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 def __init__(self):
   self.exp = 0.5
   self.primitive = atomic_sto_primitive.s()
   self.npos = [[0.0,0.0,0.0]]
   self.npos_idx = 0
   self.box = box_bc.box_nopbc()
   self.norm = 1.0
Exemple #3
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 def __init__(self, npos=[], charges=None):
     self.npos = npos
     if charges == None:
         self.charges = []
         for n in npos:
             self.charges.append(1.0)
     else:
         self.charges = charges
     self.box = box_bc.box_nopbc()
     self.nn_pot = 0.0
     self.nn_okay = False
Exemple #4
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 def __init__(self,npos=[],charges=None):
   self.npos = npos
   if charges == None:
     self.charges = []
     for n in npos:
       self.charges.append(1.0)
   else:
     self.charges = charges
   self.box = box_bc.box_nopbc()
   self.nn_pot = 0.0
   self.nn_okay = False
Exemple #5
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 def __init__(self,npos):
   self.dist_hist = histogram.auto_histogram(nbins=40)
   self.box = box_bc.box_nopbc()
   self.npos = npos
Exemple #6
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 def __init__(self, npos):
     self.dist_hist = histogram.auto_histogram(nbins=40)
     self.box = box_bc.box_nopbc()
     self.npos = npos
 def __init__(self, npos=[]):
     self.npos = npos
     self.box = box_bc.box_nopbc()
     self.func = simple_jastrow()
 def __init__(self):
     self.box = box_bc.box_nopbc()
     self.func = simple_jastrow(True)
Exemple #9
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 def __init__(self, npos=[]):
     self.npos = npos
     self.box = box_bc.box_nopbc()
     self.func = simple_jastrow()
Exemple #10
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 def __init__(self):
     self.box = box_bc.box_nopbc()
     self.func = simple_jastrow(True)
Exemple #11
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 def __init__(self):
   #self.dist_hist = histogram.auto_histogram()
   self.dist_hist = histogram.histogram(0.0,4.0,nbins=50)
   self.box = box_bc.box_nopbc()
Exemple #12
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 def __init__(self):
   #self.dist_hist = histogram.auto_histogram()
   self.dist_hist = histogram.histogram(0.0,4.0,nbins=50)
   self.box = box_bc.box_nopbc()