def __init__(self,
ksl,
gd,
nvalence,
setups,
bd,
dtype,
world,
kd,
kptband_comm,
timer,
atomic_hamiltonian=None):
WaveFunctions.__init__(self, gd, nvalence, setups, bd, dtype, world,
kd, kptband_comm, timer)
self.ksl = ksl
self.S_qMM = None
self.T_qMM = None
self.P_aqMi = None
if atomic_hamiltonian is None:
if ksl.using_blacs:
atomic_hamiltonian = 'distributed'
else:
atomic_hamiltonian = 'dense'
if isinstance(atomic_hamiltonian, str):
atomic_hamiltonian = get_atomic_hamiltonian(atomic_hamiltonian)
self.atomic_hamiltonian = atomic_hamiltonian
self.timer.start('TCI: Evaluate splines')
self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
self.timer.stop('TCI: Evaluate splines')
self.basis_functions = BasisFunctions(
gd, [setup.phit_j for setup in setups], kd, dtype=dtype, cut=True)
def __init__(self, ksl, gd, nvalence, setups, bd,
dtype, world, kd, kptband_comm, timer,
atomic_correction=None, collinear=True):
WaveFunctions.__init__(self, gd, nvalence, setups, bd,
dtype, collinear, world, kd,
kptband_comm, timer)
self.ksl = ksl
self.S_qMM = None
self.T_qMM = None
self.P_aqMi = None
self.debug_tci = False
if atomic_correction is None:
if ksl.using_blacs:
atomic_correction = 'scipy'
else:
atomic_correction = 'dense'
if isinstance(atomic_correction, str):
atomic_correction = get_atomic_correction(atomic_correction)
self.atomic_correction = atomic_correction
#self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
with self.timer('TCI: Evaluate splines'):
self.tciexpansions = TCIExpansions.new_from_setups(setups)
self.basis_functions = BasisFunctions(gd,
[setup.phit_j
for setup in setups],
kd,
dtype=dtype,
cut=True)
def __init__(self, diagksl, orthoksl, initksl, *args, **kwargs):
WaveFunctions.__init__(self, *args, **kwargs)
self.diagksl = diagksl
self.orthoksl = orthoksl
self.initksl = initksl
self.set_orthonormalized(False)
self.overlap = Overlap(orthoksl, self.timer)
def __init__(self, diagksl, orthoksl, initksl, *args, **kwargs):
WaveFunctions.__init__(self, *args, **kwargs)
self.diagksl = diagksl
self.orthoksl = orthoksl
self.initksl = initksl
self.set_orthonormalized(False)
self.overlap = Overlap(orthoksl, self.timer)
def __init__(self, gd, bd, kd, setups, dtype): # override constructor
assert kd.comm.size == 1
WaveFunctions.__init__(self, gd, 1, setups, bd, dtype, world, kd, None)
self.kin = Laplace(gd, -0.5, dtype=dtype, allocate=False)
self.diagksl = None
self.orthoksl = BandLayouts(gd, bd, dtype)
self.initksl = None
self.overlap = None
self.rank_a = None
def __init__(self, gd, bd, kd, setups, dtype): # override constructor
assert kd.comm.size == 1
WaveFunctions.__init__(self, gd, 1, setups, bd, dtype, world,
kd, None)
self.kin = Laplace(gd, -0.5, dtype=dtype)
self.diagksl = None
self.orthoksl = BandLayouts(gd, bd, dtype)
self.initksl = None
self.overlap = None
self.rank_a = None
def __init__(self, ksl, gd, nvalence, setups, bd,
dtype, world, kd, timer=None):
WaveFunctions.__init__(self, gd, nvalence, setups, bd,
dtype, world, kd, timer)
self.ksl = ksl
self.S_qMM = None
self.T_qMM = None
self.P_aqMi = None
self.timer.start('TCI: Evaluate splines')
self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
self.timer.stop('TCI: Evaluate splines')
self.basis_functions = BasisFunctions(gd,
[setup.phit_j
for setup in setups],
kd,
cut=True)
def __init__(self, ksl, gd, nvalence, setups, bd,
dtype, world, kd, timer=None):
WaveFunctions.__init__(self, gd, nvalence, setups, bd,
dtype, world, kd, timer)
self.ksl = ksl
self.S_qMM = None
self.T_qMM = None
self.P_aqMi = None
self.timer.start('TCI: Evaluate splines')
self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
self.timer.stop('TCI: Evaluate splines')
self.basis_functions = BasisFunctions(gd,
[setup.phit_j
for setup in setups],
kd.comm,
cut=True)
if not kd.gamma:
self.basis_functions.set_k_points(kd.ibzk_qc)
def __init__(self, parallel, initksl, reuse_wfs_method=None, **kwargs):
WaveFunctions.__init__(self, **kwargs)
self.scalapack_parameters = parallel
self.initksl = initksl
if reuse_wfs_method is None or reuse_wfs_method == 'keep':
wfs_mover = NullWfsMover()
elif hasattr(reuse_wfs_method, 'cut_wfs'):
wfs_mover = reuse_wfs_method
elif reuse_wfs_method == 'paw':
wfs_mover = PseudoPartialWaveWfsMover()
elif reuse_wfs_method == 'lcao':
wfs_mover = LCAOWfsMover()
else:
raise ValueError(
'Strange way to reuse wfs: {}'.format(reuse_wfs_method))
self.wfs_mover = wfs_mover
self.set_orthonormalized(False)
self._work_matrix_nn = None # storage for H, S, ...
self._work_array = None