def __init__(self, gpw_filename, Vop_filename, **kwargs):
GPAW.__init__(self, gpw_filename, **kwargs)
# Read the complex smooth potential
tdf = open(Vop_filename + '.sG', 'r')
NG = np.prod(self.hamiltonian.vt_sG.shape)
self.cvt_sG = np.fromfile(tdf, dtype=np.complex128, count=NG).reshape(
self.hamiltonian.vt_sG.shape)
# Read the complex PAW corrections
tdaf = open(Vop_filename + '.asp', 'r')
header = tdaf.readline().split()
assert len(header) == 3
self.omega = float(header[0])
self.eta = float(header[1])
NA = int(header[2])
print('TDDFPT')
print('Omega: %.4f eV' % (self.omega * Hartree))
print('Eta: %.4f eV' % (self.omega * Hartree))
self.cH_asp = {}
for a, dH_sp in self.hamiltonian.dH_asp.items():
data = tdaf.readline().split()
a = int(data[0])
self.cH_asp[a] = np.zeros_like(dH_sp, dtype=complex)
self.cH_asp[a][:] = np.array([float(x) for x in data[1::2]])
self.cH_asp[a][:] += 1j * np.array([float(x) for x in data[2::2]])
def __init__(self, niter, **kwargs):
"""
-- {niter}: How many iterations to run
"""
GPAW.__init__(self, **kwargs)
self.observed_energies = []
self.niter = niter
def __init__(self, cavity, dielectric, interactions=None, **gpaw_kwargs):
"""Constructor for SolvationGPAW class.
Additional arguments not present in GPAW class:
cavity -- A Cavity instance.
dielectric -- A Dielectric instance.
interactions -- A list of Interaction instances.
"""
if interactions is None:
interactions = []
self.stuff_for_hamiltonian = (cavity, dielectric, interactions)
GPAW.__init__(self, **gpaw_kwargs)
def __init__(self, filename=None, propagator='cn', fxc=None, **kwargs):
self.time = 0.0
self.niter = 0
self.kick_strength = np.zeros(3)
self.tddft_initialized = False
self.fxc = fxc
self.propagator = propagator
if filename is None:
kwargs['mode'] = kwargs.get('mode', 'lcao')
GPAW.__init__(self, filename, **kwargs)
# Restarting from a file
if filename is not None:
#self.initialize()
self.set_positions()
def __init__(self, filename=None, propagator_debug=False,
propagator='cn', fxc=None, **kwargs):
self.time = 0.0
self.niter = 0
self.kick_strength = [0.0, 0.0, 0.0]
GPAW.__init__(self, filename, **kwargs)
self.propagator_debug = propagator_debug
self.tddft_initialized = False
self.fxc = fxc
self.propagator = propagator
# Restarting from a file
if filename is not None:
self.initialize()
self.set_positions()