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
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
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
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
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.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)
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)
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()
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()