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def | __init__ (self, struct, pwf, cr, dim, symprec=1e-4, setup_projectors=False) |
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def | desymmetrized_copy (self, allkpts=None, weights=None) |
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def | write_state_realspace (self, b, k, s, fileprefix="", dim=None, scale=1, remove_phase=False) |
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def | write_density_realspace (self, filename="PYAECCAR", dim=None, scale=1) |
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def | __init__ (self, struct, pwf, cr, dim, symprec=1e-4, setup_projectors=False) |
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def | update_dim (self, dim) |
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def | desymmetrized_copy (self, allkpts=None, weights=None) |
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def | check_c_projectors (self) |
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def | get_state_realspace (self, b, k, s, dim=None, remove_phase=False) |
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def | get_state_realspace_density (self, b, k, s, dim=None) |
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def | get_realspace_density (self, dim=None, bands=None) |
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def | write_state_realspace (self, b, k, s, fileprefix="", dim=None, scale=1, remove_phase=False) |
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def | write_density_realspace (self, filename="PYAECCAR", dim=None, scale=1, bands=None) |
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def | get_nosym_kpoints (self, init_kpts=None, symprec=None, gen_trsym=True, fil_trsym=True) |
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def | get_kpt_mapping (self, allkpts, symprec=None, gen_trsym=True) |
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def pawpyseed.core.noncollinear.NCLWavefunction.write_density_realspace |
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self, |
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filename = "PYAECCAR" , |
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dim = None , |
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scale = 1 |
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) |
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Writes the real and imaginary parts of a given band to two files,
prefixed by fileprefix
Args:
b (int): band number (0-indexed!)
k (int): kpoint number (0-indexed!)
s (int): spin number (0-indexed!)
fileprefix (string, ""): first part of the file name
dim (numpy array of 3 ints, None): dimensions of the FFT grid
scale (scalar, 1): number to multiply the realspace wavefunction by.
For example, VASP multiplies charge density by the volume
of the structure.
Returns:
A 3D array (indexed by x,y,z where x,y,z are fractional coordinates)
with complex double values for the realspace wavefunction
The charge density is written with z the slow index.
def pawpyseed.core.noncollinear.NCLWavefunction.write_state_realspace |
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self, |
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b, |
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k, |
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s, |
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fileprefix = "" , |
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dim = None , |
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scale = 1 , |
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remove_phase = False |
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) |
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Writes the real and imaginary parts of a given band to two files,
prefixed by fileprefix
Args:
b (int): band number (0-indexed!)
k (int): kpoint number (0-indexed!)
s (int): spin number (0-indexed!)
fileprefix (string, ""): first part of the file name
dim (numpy array of 3 ints, None): dimensions of the FFT grid
scale (scalar, 1): number to multiply the realspace wavefunction by.
For example, VASP multiplies charge density by the volume
of the structure.
remove_phase (False): If True, removes the e^(ikr) phase
from the wavefunction (this does not necessarily mean
the wavefunction is real). This is useful if you want
to visualize the wavefunction because the e^(ikr) phase
makes the wavefunction non-periodic
Returns:
A 3D array (indexed by x,y,z where x,y,z are fractional coordinates)
with complex double values for the realspace wavefunction
The wavefunction is written in two files with z the slow index.