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def | __init__ (self, struct, pwf, cr, outcar, setup_projectors=True) |
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def | write_state_realspace (self, b, k, s, fileprefix="", dim=None) |
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def | __init__ (self, struct, pwf, cr, dim, setup_projectors=False) |
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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) |
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def | get_realspace_density (self, dim=None) |
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def | write_state_realspace (self, b, k, s, fileprefix="", dim=None, scale=1) |
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def | write_density_realspace (self, filename="PYAECCAR", dim=None, scale=1) |
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def | get_nosym_kpoints (self, init_kpts=None, symprec=1e-5, gen_trsym=True, fil_trsym=True) |
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def | get_kpt_mapping (self, allkpts, symprec=1e-5, gen_trsym=True) |
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def | from_files (struct="CONTCAR", pwf="WAVECAR", cr="POTCAR", vr="vasprun.xml", outcar="OUTCAR", setup_projectors=True) |
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def | from_directory (path, setup_projectors=True) |
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def | from_files (struct="CONTCAR", wavecar="WAVECAR", cr="POTCAR", vr="vasprun.xml", outcar="OUTCAR", setup_projectors=False) |
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def | from_directory (path, setup_projectors=False) |
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def | from_atomate_directory (path, setup_projectors=False) |
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def pawpyseed.core.noncollinear.NCLWavefunction.__init__ |
( |
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self, |
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struct, |
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pwf, |
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cr, |
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outcar, |
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setup_projectors = True |
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) |
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Arguments:
struct (pymatgen.core.Structure): structure that the wavefunction describes
pwf (PseudoWavefunction): Pseudowavefunction componenet
cr (CoreRegion): Contains the pseudopotentials, with projectors and
partials waves, for the structure
outcar (pymatgen.io.vasp.outputs.Outcar): Outcar object for reading ngf
Returns:
Wavefunction object
def pawpyseed.core.noncollinear.NCLWavefunction.from_directory |
( |
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path, |
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setup_projectors = True |
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) |
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static |
Assumes VASP output has the default filenames and is located
in the directory specificed by path.
def pawpyseed.core.noncollinear.NCLWavefunction.from_files |
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struct = "CONTCAR" , |
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pwf = "WAVECAR" , |
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cr = "POTCAR" , |
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vr = "vasprun.xml" , |
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outcar = "OUTCAR" , |
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setup_projectors = True |
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) |
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static |
Construct a Wavefunction object from file paths.
Arguments:
struct (str): VASP POSCAR or CONTCAR file path
pwf (str): VASP WAVECAR file path
vr (str): VASP vasprun file path
Returns:
Wavefunction object
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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) |
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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!)
dim (numpy array of 3 ints): dimensions of the FFT grid
fileprefix (string, optional): first part of the file name
Returns:
None
The wavefunction is written with z the slow index.
pawpyseed.core.noncollinear.NCLWavefunction.coords |
pawpyseed.core.noncollinear.NCLWavefunction.cr |
pawpyseed.core.noncollinear.NCLWavefunction.dim |
pawpyseed.core.noncollinear.NCLWavefunction.nband |
pawpyseed.core.noncollinear.NCLWavefunction.nspin |
pawpyseed.core.noncollinear.NCLWavefunction.num_proj_els |
pawpyseed.core.noncollinear.NCLWavefunction.nums |
pawpyseed.core.noncollinear.NCLWavefunction.nwk |
pawpyseed.core.noncollinear.NCLWavefunction.projector_list |
pawpyseed.core.noncollinear.NCLWavefunction.projector_owner |
pawpyseed.core.noncollinear.NCLWavefunction.pwf |
pawpyseed.core.noncollinear.NCLWavefunction.structure |
The documentation for this class was generated from the following file: