def __init__(self, **kw):
from pyscf.nao.m_fermi_dirac import fermi_dirac_occupations
tddft_iter.__init__(self, **kw)
self.x_zip = kw['x_zip'] if 'x_zip' in kw else False
self.x_zip_eps = kw['x_zip_eps'] if 'x_zip_eps' in kw else 0.05
self.x_zip_emax = kw['x_zip_emax'] if 'x_zip_emax' in kw else 0.25
if self.x_zip: # redefine the eigenvectors
sm2e,sma2x = self.build_x_zip()
if self.verbosity>0:
print(__name__, 'self.mo_energy.shape =', self.mo_energy.shape)
print(__name__, 'sm2e.shape =', sm2e.shape)
self.ksn2e = array([sm2e])
ksn2fd = fermi_dirac_occupations(self.telec, self.ksn2e, self.fermi_energy)
for s,n2fd in enumerate(ksn2fd[0]):
if not all(n2fd>self.nfermi_tol): continue
print(self.telec, s, nfermi_tol, n2fd)
raise RuntimeError(__name__, 'telec is too high?')
self.ksn2f = (3-self.nspin)*ksn2fd
self.nfermi = array([argmax(ksn2fd[0,s,:]<self.nfermi_tol) for s in range(self.nspin)], dtype=int)
self.vstart = array([argmax(1.0-ksn2fd[0,s,:]>=self.nfermi_tol) for s in range(self.nspin)], dtype=int)
self.xocc = [ma2x[:nfermi,:] for ma2x,nfermi in zip(sma2x,self.nfermi)]
self.xvrt = [ma2x[vstart:,:] for ma2x,vstart in zip(sma2x,self.vstart)]
def __init__(self, **kw):
"""
Iterative TDDFT using the electostatic potential of a moving charge as perturbation.
The units of the input are in Hartree atomic units...
Input Parameters:
dr: spatial resolution for the electron trajectory in atomic unit.
Warning: This parameter influence the accuracy of the calculations.
if it is taken too large the results will be wrong.
freq: Frequency range (in atomic unit), freq[0] must be 0.0!!
"""
tddft_iter.__init__(self, **kw)
self.freq = kw["freq"] if "freq" in kw else np.arange(0.0, 0.367, 1.5*self.eps)
self.dr = kw["dr"] if "dr" in kw else np.array([0.3, 0.3, 0.3])
self.V_freq = None
self.velec = None
self.beam_offset = None
def __init__(self, **kw):
tddft_iter.__init__(self, **kw)
def __init__(self, **kw): tddft_iter.__init__(self, **kw)