class Hamiltonian:
def __init__(self, p, grid, setups, atoms, density):
# maybe this isn't the best place for this decision???
if p['kinetic_op'] == 'fd':
self.kinetic = Kinetic(grid)
elif p['kinetic_op'] == 'lf':
self.kinetic = LFKinetic(grid)
else:
raise NotImplementedError('incorrect kinetic type: ' +
p['kinetic_op'])
self.pp = Pseudopotential(grid, atoms, setups)
self.hartree = Hartree(grid, atoms)
self.xc = XC(grid)
self.update(density)
def update(self, density):
self.hartree.update(density)
self.xc.update(density)
def apply(self, psi_i):
"""matvec routine called by eigensolver"""
return (self.kinetic.apply(psi_i) +
self.pp.apply(psi_i) +
(self.hartree.v + self.xc.v)*psi_i)
def __init__(self, p, grid, setups, atoms, density):
# maybe this isn't the best place for this decision???
if p['kinetic_op'] == 'fd':
self.kinetic = Kinetic(grid)
elif p['kinetic_op'] == 'lf':
self.kinetic = LFKinetic(grid)
else:
raise NotImplementedError('incorrect kinetic type: ' +
p['kinetic_op'])
self.pp = Pseudopotential(grid, atoms, setups)
self.hartree = Hartree(grid, atoms)
self.xc = XC(grid)
self.update(density)