def __init__(self,
calculator=None,
nspins=None,
eps=0.001,
istart=0,
jend=None,
energy_range=None,
xc=None,
derivative_level=1,
numscale=0.00001,
txt=None,
filename=None,
finegrid=2,
force_ApmB=False, # for tests
eh_comm=None # parallelization over eh-pairs
):
self.nspins = None
self.istart = None
self.jend = None
if isinstance(calculator, str):
ExcitationList.__init__(self, None, txt)
return self.read(calculator)
else:
ExcitationList.__init__(self, calculator, txt)
if filename is not None:
return self.read(filename)
self.filename = None
self.calculator = None
self.eps = None
self.xc = None
self.derivative_level = None
self.numscale = numscale
self.finegrid = finegrid
self.force_ApmB = force_ApmB
if eh_comm is None:
eh_comm = mpi.serial_comm
elif isinstance(eh_comm, (mpi.world.__class__,
mpi.serial_comm.__class__)):
# Correct type already.
pass
else:
# world should be a list of ranks:
eh_comm = mpi.world.new_communicator(np.asarray(eh_comm))
self.eh_comm = eh_comm
if calculator is not None:
calculator.converge_wave_functions()
if calculator.density.nct_G is None:
calculator.set_positions()
self.update(calculator, nspins, eps,
istart, jend, energy_range,
xc, derivative_level, numscale)
def __init__(
self,
calculator=None,
nspins=None,
eps=0.001,
istart=0,
jend=None,
energy_range=None,
xc=None,
derivative_level=1,
numscale=0.00001,
txt=None,
filename=None,
finegrid=2,
force_ApmB=False, # for tests
eh_comm=None # parallelization over eh-pairs
):
self.nspins = None
self.istart = None
self.jend = None
if isinstance(calculator, str):
ExcitationList.__init__(self, None, txt)
return self.read(calculator)
else:
ExcitationList.__init__(self, calculator, txt)
if filename is not None:
return self.read(filename)
self.filename = None
self.calculator = None
self.eps = None
self.xc = None
self.derivative_level = None
self.numscale = numscale
self.finegrid = finegrid
self.force_ApmB = force_ApmB
if eh_comm is None:
eh_comm = mpi.serial_comm
elif isinstance(eh_comm,
(mpi.world.__class__, mpi.serial_comm.__class__)):
# Correct type already.
pass
else:
# world should be a list of ranks:
eh_comm = mpi.world.new_communicator(np.asarray(eh_comm))
self.eh_comm = eh_comm
if calculator is not None:
calculator.converge_wave_functions()
if calculator.density.nct_G is None:
calculator.set_positions()
self.update(calculator, nspins, eps, istart, jend, energy_range,
xc, derivative_level, numscale)
def __init__(self,
calculator=None,
nspins=None,
eps=0.001,
istart=0,
jend=sys.maxsize,
energy_range=None,
filehandle=None,
txt=None):
self.eps = None
self.world = mpi.world
self.calculator = None
if isinstance(calculator, basestring):
self.read(calculator)
return self.select(eps=eps, istart=istart, jend=jend,
energy_range=energy_range)
if filehandle is not None:
self.read(fh=filehandle)
return self.select(eps, istart=istart, jend=jend,
energy_range=energy_range)
# LCAO calculation requires special actions
if calculator is not None:
self.lcao = calculator.parameters.mode == 'lcao'
ExcitationList.__init__(self, calculator, txt=txt)
if calculator is None:
return # leave the list empty
# deny hybrids as their empty states are wrong
# gsxc = calculator.hamiltonian.xc
# hybrid = hasattr(gsxc, 'hybrid') and gsxc.hybrid > 0.0
# assert(not hybrid)
# ensure correctly initialized wave functions
calculator.converge_wave_functions()
self.world = calculator.wfs.world
# parallelization over bands not yet supported
assert(calculator.wfs.bd.comm.size == 1)
self.select(nspins, eps, istart, jend, energy_range)
trkm = self.get_trk()
print(file=self.txt)
print('KSS %d transitions' % len(self), file=self.txt)
print('KSS TRK sum %g (%g,%g,%g)' %
(np.sum(trkm) / 3., trkm[0], trkm[1], trkm[2]), file=self.txt)
pol = self.get_polarizabilities(lmax=3)
print('KSS polarisabilities(l=0-3) %g, %g, %g, %g' %
tuple(pol.tolist()), file=self.txt)
def __init__(self, calculator=None, **kwargs):
self.timer = Timer()
self.diagonalized = False
changed = self.set(**kwargs)
if isinstance(calculator, basestring):
ExcitationList.__init__(self, None, self.txt)
self.filename = calculator
else:
ExcitationList.__init__(self, calculator, self.txt)
if self.filename is not None:
self.read(self.filename)
if set(['istart', 'jend', 'energy_range']) & set(changed):
# the user has explicitely demanded these
self.diagonalize()
return
if self.eh_comm is None:
self.eh_comm = mpi.serial_comm
elif isinstance(self.eh_comm,
(mpi.world.__class__, mpi.serial_comm.__class__)):
# Correct type already.
pass
else:
# world should be a list of ranks:
self.eh_comm = mpi.world.new_communicator(np.asarray(self.eh_comm))
if calculator is not None and calculator.initialized:
# XXXX not ready for k-points
assert (len(calculator.wfs.kd.ibzk_kc) == 1)
if not isinstance(calculator.wfs, FDWaveFunctions):
raise RuntimeError(
'Linear response TDDFT supported only in real space mode')
if calculator.wfs.kd.comm.size > 1:
err_txt = 'Spin parallelization with Linear response '
err_txt += "TDDFT. Use parallel={'domain': world.size} "
err_txt += 'calculator parameter.'
raise NotImplementedError(err_txt)
if self.xc == 'GS':
self.xc = calculator.hamiltonian.xc
if calculator.parameters.mode != 'lcao':
calculator.converge_wave_functions()
if calculator.density.nct_G is None:
spos_ac = calculator.initialize_positions()
calculator.wfs.initialize(calculator.density,
calculator.hamiltonian, spos_ac)
self.update(calculator)
def __init__(self,
calculator=None,
nonselfconsistent_xc=None,
nspins=None,
eps=0.001,
istart=0,
jend=None,
energy_range=None,
filehandle=None,
txt=None):
if filehandle is not None:
self.read(fh=filehandle)
return None
ExcitationList.__init__(self, calculator, txt=txt)
if calculator is None:
return # leave the list empty
# deny hybrids as their empty states are wrong
gsxc = calculator.hamiltonian.xc
hybrid = hasattr(gsxc, 'hybrid') and gsxc.hybrid > 0.0
# assert(not hybrid)
if nonselfconsistent_xc is None:
self.de_skn = None
else:
pass
# self.de_skn = (vxc(calculator, nonselfconsistent_xc.name) -
# vxc(calculator, calculator.hamiltonian.xc))
error = calculator.wfs.eigensolver.error
criterion = (calculator.input_parameters['convergence']['eigenstates']
* calculator.wfs.nvalence)
if error > criterion:
raise RuntimeError('The wfs error is larger than ' +
'the convergence criterion (' +
str(error) + ' > ' + str(criterion) + ')')
self.select(nspins, eps, istart, jend, energy_range)
trkm = self.get_trk()
print >> self.txt, 'KSS TRK sum %g (%g,%g,%g)' % \
(np.sum(trkm)/3., trkm[0], trkm[1], trkm[2])
pol = self.get_polarizabilities(lmax=3)
print >> self.txt, \
'KSS polarisabilities(l=0-3) %g, %g, %g, %g' % \
tuple(pol.tolist())
def __init__(self,
calculator=None,
nspins=None,
eps=0.001,
istart=0,
jend=sys.maxsize,
energy_range=None,
filehandle=None,
txt=None):
self.eps = None
if isinstance(calculator, str):
filehandle = open(calculator)
if filehandle is not None:
self.world = mpi.world
self.read(fh=filehandle, istart=istart, jend=jend)
return None
# LCAO calculation requires special actions
if calculator is not None:
self.lcao = calculator.input_parameters.mode == 'lcao'
ExcitationList.__init__(self, calculator, txt=txt)
if calculator is None:
return # leave the list empty
# deny hybrids as their empty states are wrong
# gsxc = calculator.hamiltonian.xc
# hybrid = hasattr(gsxc, 'hybrid') and gsxc.hybrid > 0.0
# assert(not hybrid)
# ensure correctly initialized wave functions
calculator.converge_wave_functions()
self.world = calculator.wfs.world
# parallelization over bands not yet supported
assert(calculator.wfs.band_comm.size == 1)
self.select(nspins, eps, istart, jend, energy_range)
trkm = self.get_trk()
print('KSS TRK sum %g (%g,%g,%g)' %
(np.sum(trkm) / 3., trkm[0], trkm[1], trkm[2]), file=self.txt)
pol = self.get_polarizabilities(lmax=3)
print('KSS polarisabilities(l=0-3) %g, %g, %g, %g' %
tuple(pol.tolist()), file=self.txt)
def __init__(self, calculator=None, **kwargs):
self.timer = Timer()
self.set(**kwargs)
if isinstance(calculator, str):
ExcitationList.__init__(self, None, self.txt)
self.filename = calculator
else:
ExcitationList.__init__(self, calculator, self.txt)
if self.filename is not None:
return self.read(self.filename)
if self.eh_comm is None:
self.eh_comm = mpi.serial_comm
elif isinstance(self.eh_comm, (mpi.world.__class__,
mpi.serial_comm.__class__)):
# Correct type already.
pass
else:
# world should be a list of ranks:
self.eh_comm = mpi.world.new_communicator(np.asarray(eh_comm))
if calculator is not None and calculator.initialized:
if not isinstance(calculator.wfs, FDWaveFunctions):
raise RuntimeError(
'Linear response TDDFT supported only in real space mode')
if calculator.wfs.kd.comm.size > 1:
err_txt = 'Spin parallelization with Linear response '
err_txt += "TDDFT. Use parallel = {'domain' : 'domain_only'} "
err_txt += 'calculator parameter.'
raise NotImplementedError(err_txt)
if self.xc == 'GS':
self.xc = calculator.hamiltonian.xc.name
if calculator.input_parameters.mode != 'lcao':
calculator.converge_wave_functions()
if calculator.density.nct_G is None:
spos_ac = calculator.initialize_positions()
calculator.wfs.initialize(calculator.density,
calculator.hamiltonian, spos_ac)
self.update(calculator)
def __init__(self,
calculator=None,
nspins=None,
eps=0.001,
istart=0,
jend=None,
energy_range=None,
filehandle=None,
txt=None):
if filehandle is not None:
self.read(fh=filehandle)
return None
ExcitationList.__init__(self, calculator, txt=txt)
if calculator is None:
return # leave the list empty
error = calculator.wfs.eigensolver.error
criterion = (
calculator.input_parameters['convergence']['eigenstates'] *
calculator.wfs.nvalence)
if error > criterion:
raise RuntimeError('The wfs error is larger than ' +
'the convergence criterion (' + str(error) +
' > ' + str(criterion) + ')')
self.select(nspins, eps, istart, jend, energy_range)
trkm = self.get_trk()
print >> self.txt, 'KSS TRK sum %g (%g,%g,%g)' % \
(np.sum(trkm)/3., trkm[0], trkm[1], trkm[2])
pol = self.get_polarizabilities(lmax=3)
print >> self.txt, \
'KSS polarisabilities(l=0-3) %g, %g, %g, %g' % \
tuple(pol.tolist())
def __str__(self):
string = ExcitationList.__str__(self)
string += '# derived from:\n'
string += self.kss.__str__()
return string
def __str__(self):
string = ExcitationList.__str__(self)
string += '# derived from:\n'
string += self.kss.__str__()
return string
