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, outcar, setup_projectors=True)
 
def write_state_realspace (self, b, k, s, fileprefix="", dim=None)
 
- Public Member Functions inherited from pawpyseed.core.wavefunction.Wavefunction
def __init__ (self, struct, pwf, cr, dim, 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=1e-5, gen_trsym=True, fil_trsym=True)
 
def get_kpt_mapping (self, allkpts, symprec=1e-5, gen_trsym=True)
 

Static Public Member Functions

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

Public Attributes

 structure
 
 pwf
 
 cr
 
 dim
 
 projector_owner
 
 projector_list
 
 nums
 
 coords
 
 nband
 
 nwk
 
 nspin
 
 num_proj_els
 
- Public Attributes inherited from pawpyseed.core.wavefunction.Wavefunction
 band_props
 
 structure
 
 cr
 
 dim
 
 num_sites
 
 num_elems
 

Constructor & Destructor Documentation

def pawpyseed.core.noncollinear.NCLWavefunction.__init__ (   self,
  struct,
  pwf,
  cr,
  outcar,
  setup_projectors = True 
)
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

Member Function Documentation

def pawpyseed.core.noncollinear.NCLWavefunction.from_directory (   path,
  setup_projectors = True 
)
static
Assumes VASP output has the default filenames and is located
in the directory specificed by path.
def pawpyseed.core.noncollinear.NCLWavefunction.from_files (   struct = "CONTCAR",
  pwf = "WAVECAR",
  cr = "POTCAR",
  vr = "vasprun.xml",
  outcar = "OUTCAR",
  setup_projectors = True 
)
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 (   self,
  b,
  k,
  s,
  fileprefix = "",
  dim = None 
)
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.

Member Data Documentation

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: