def getEnergyGradientList(self, coords, ilist):
#ilist = ilist_i.getNPilist()
#ilist += 1 #fortran indexing
E, grad = _ljcut.energy_gradient_ilist(
coords, self.eps, self.sig, ilist.reshape(-1), self.periodic,
self.boxl, self.rcut)
#ilist -= 1
return E, grad
def getEnergyGradientList(self, coords, ilist):
#ilist = ilist_i.getNPilist()
#ilist += 1 #fortran indexing
nlist = len(ilist)
natoms = len(coords) / 3
E, grad = _ljcut.energy_gradient_ilist(coords, self.eps, self.sig,
ilist.reshape(-1),
self.periodic, self.boxl,
self.rcut, [natoms, nlist])
#ilist -= 1
return E, grad
def getEnergyGradientList(self, coords, ilist):
E, grad = _ljcut.energy_gradient_ilist(
coords, self.eps, self.sig, ilist.reshape(-1), self.periodic,
self.boxl, self.rcut)
return E, grad
def getEnergyGradientList(self, coords, ilist):
E, grad = _ljcut.energy_gradient_ilist(coords, self.eps, self.sig,
ilist.reshape(-1),
self.periodic, self.boxl,
self.rcut)
return E, grad