|
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) |
|
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) |
|
|
def | from_files (struct="CONTCAR", wavecar="WAVECAR", cr="POTCAR", vr="vasprun.xml", setup_projectors=False) |
|
def | from_directory (path, setup_projectors=False) |
|
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) |
|
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
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.
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: