forked from lijiext/lammps
Update py_nve.py
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@ -1,7 +1,5 @@
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from __future__ import print_function
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from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE
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import ctypes
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import traceback
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from lammps import lammps
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import numpy as np
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class LAMMPSFix(object):
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@ -80,36 +78,30 @@ class NVE_Opt(LAMMPSFixMove):
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self.ntypes = self.lmp.extract_global("ntypes")
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self.dtv = dt
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self.dtf = 0.5 * dt * ftm2v
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self.mass = self.lmp.numpy.extract_atom("mass")
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def initial_integrate(self, vflag):
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nlocal = self.lmp.extract_global("nlocal")
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mass = self.lmp.numpy.extract_atom("mass")
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atype = self.lmp.numpy.extract_atom("type")
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x = self.lmp.numpy.extract_atom("x")
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v = self.lmp.numpy.extract_atom("v")
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f = self.lmp.numpy.extract_atom("f")
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dtf = self.dtf
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dtv = self.dtv
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mass = self.mass
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dtfm = dtf / np.take(mass, atype)
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dtfm.reshape((nlocal, 1))
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for d in range(x.shape[1]):
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v[:,d] += dtfm[:,0] * f[:,d]
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v[:,d] += dtfm * f[:,d]
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x[:,d] += dtv * v[:,d]
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def final_integrate(self):
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nlocal = self.lmp.extract_global("nlocal")
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mass = self.lmp.numpy.extract_atom("mass")
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atype = self.lmp.numpy.extract_atom("type")
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v = self.lmp.numpy.extract_atom("v")
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f = self.lmp.numpy.extract_atom("f")
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dtf = self.dtf
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mass = self.mass
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dtfm = dtf / np.take(mass, atype)
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dtfm.reshape((nlocal, 1))
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for d in range(v.shape[1]):
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v[:,d] += dtfm[:,0] * f[:,d]
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v[:,d] += dtfm * f[:,d]
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