PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
pawpyseed.core.noncollinear.NCLWavefunction Class Reference
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Public Member Functions

def __init__ (self, struct, pwf, cr, dim, symprec=1e-4, setup_projectors=False)
 
def desymmetrized_copy (self, allkpts=None, weights=None)
 
def write_state_realspace (self, b, k, s, fileprefix="", dim=None, scale=1)
 
def write_density_realspace (self, filename="PYAECCAR", dim=None, scale=1)
 
- Public Member Functions inherited from pawpyseed.core.wavefunction.Wavefunction
def __init__ (self, struct, pwf, cr, dim, symprec=1e-4, setup_projectors=False)
 
def update_dim (self, dim)
 
def desymmetrized_copy (self, allkpts=None, weights=None)
 
def check_c_projectors (self)
 
def get_state_realspace (self, b, k, s, dim=None)
 
def get_realspace_density (self, dim=None)
 
def write_state_realspace (self, b, k, s, fileprefix="", dim=None, scale=1)
 
def write_density_realspace (self, filename="PYAECCAR", dim=None, scale=1)
 
def get_nosym_kpoints (self, init_kpts=None, symprec=None, gen_trsym=True, fil_trsym=True)
 
def get_kpt_mapping (self, allkpts, symprec=None, gen_trsym=True)
 

Static Public Member Functions

def from_files (struct="CONTCAR", wavecar="WAVECAR", cr="POTCAR", vr="vasprun.xml", setup_projectors=False)
 
def from_directory (path, setup_projectors=False)
 
- Static Public Member Functions inherited from pawpyseed.core.wavefunction.Wavefunction
def from_files (struct="CONTCAR", wavecar="WAVECAR", cr="POTCAR", vr="vasprun.xml", setup_projectors=False)
 
def from_directory (path, setup_projectors=False)
 
def from_atomate_directory (path, setup_projectors=False)
 

Public Attributes

 band_props
 
 structure
 
 cr
 
 dim
 
- Public Attributes inherited from pawpyseed.core.wavefunction.Wavefunction
 band_props
 
 structure
 
 symprec
 
 cr
 
 dim
 
 num_sites
 
 num_elems
 

Constructor & Destructor Documentation

def pawpyseed.core.noncollinear.NCLWavefunction.__init__ (   self,
  struct,
  pwf,
  cr,
  dim,
  symprec = 1e-4,
  setup_projectors = False 
)
Arguments:
    struct (pymatgen.core.Structure): structure that the wavefunction describes
    pwf (pawpyc.PWFPointer): holder class for pswf_t and k-points/k-point weights
    cr (CoreRegion): Contains the pseudopotentials, with projectors and
partials waves, for the structure
    dim (pymatgen.io.vasp.outputs.Outcar OR np.ndarry OR list of length 3):
Outcar object for reading ngf or the dimensions NG* of the FFT grid
    setup_projectors (bool, False): Whether to set up the core region
components of the wavefunctions. Pawpyseed will set up the projectors
automatically when they are first needed, so this generally
can be left as False.
Returns:
    Wavefunction object

Member Function Documentation

def pawpyseed.core.noncollinear.NCLWavefunction.desymmetrized_copy (   self,
  allkpts = None,
  weights = None 
)
def pawpyseed.core.noncollinear.NCLWavefunction.from_directory (   path,
  setup_projectors = False 
)
static
Assumes VASP output has the default filenames and is located
in the directory specificed by path.

Arguments:
    path (str): VASP output directory
    setup_projectors (bool, False): Whether to set up the core region
components of the wavefunctions. Pawpyseed will set up the projectors
automatically when they are first needed, so this generally
can be left as False.

Returns:
    Wavefunction object
def pawpyseed.core.noncollinear.NCLWavefunction.from_files (   struct = "CONTCAR",
  wavecar = "WAVECAR",
  cr = "POTCAR",
  vr = "vasprun.xml",
  setup_projectors = False 
)
static
Construct a Wavefunction object from file paths.

Arguments:
    struct (str): VASP POSCAR or CONTCAR file path
    wavecar (str): VASP WAVECAR file path
    cr (str): VASP POTCAR file path
    vr (str): VASP vasprun file path
    outcar (str): VASP OUTCAR file path
    setup_projectors (bool, False): Whether to set up the core region
components of the wavefunctions. Pawpyseed will set up the projectors
automatically when they are first needed, so this generally
can be left as False.

Returns:
    Wavefunction object
def pawpyseed.core.noncollinear.NCLWavefunction.write_density_realspace (   self,
  filename = "PYAECCAR",
  dim = None,
  scale = 1 
)
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 (   self,
  b,
  k,
  s,
  fileprefix = "",
  dim = None,
  scale = 1 
)
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 wavefunction is written in two files with z the slow index.

Member Data Documentation

pawpyseed.core.noncollinear.NCLWavefunction.band_props
pawpyseed.core.noncollinear.NCLWavefunction.cr
pawpyseed.core.noncollinear.NCLWavefunction.dim
pawpyseed.core.noncollinear.NCLWavefunction.structure

The documentation for this class was generated from the following file: