pawpyseed.core.utils Namespace Reference

Main utilities file for the Python portion of the code. More...

Classes
class	PAWpyError
class	PAWpyWarning

Functions
def	cfunc_call (func, outsize, args)
def	check_spin (spin, nspin)
def	cdouble_to_numpy (arr, length)
def	cfloat_to_numpy (arr, length)
def	numpy_to_cdouble (arr)
def	numpy_to_cfloat (arr)
def	numpy_to_cint (arr)
def	el (site)

Variables
	c_int_p = POINTER(c_int)
	c_float_p = POINTER(c_float)
	c_double_p = POINTER(c_double)
	MODULE_DIR = os.path.dirname(os.path.abspath(__file__))
	PAWC = CDLL(os.path.join(MODULE_DIR, "pawpy.so"))
	argtypes
	restype

Detailed Description

Main utilities file for the Python portion of the code.

This files stores 1) the PAWC ctypes module, which contains all of the C functions used to read and analyze PAW wavefunctions, 2) converter functions than transfer data from numpy arrays to C pointers and vice versa, 3) cfunc_call, which is used to conveniently call ctypes functions, and 4) a few other utilties employed mainly by the wavefunction classes.

Function Documentation

def pawpyseed.core.utils.cdouble_to_numpy	(		arr,
			length
	)

Convert a pointer to length doubles
in C to a numpy array of np.float64.
Frees the pointer.

def pawpyseed.core.utils.cfloat_to_numpy	(		arr,
			length
	)

Convert a pointer to length floats
in C to a numpy array of np.float64.
Frees the pointer.

def pawpyseed.core.utils.cfunc_call	(		func,
			outsize,
			args
	)

converts args to C types and passes them to the C
function func

def pawpyseed.core.utils.check_spin	(		spin,
			nspin
	)

Utility to check if the spin input parameter to single_band_projection
and similar functions is allowed given nspin of the wavefunction object
being analyzed. Returns a new value of spin if spin must be changed,
raises an error if spin is not allowed.

def pawpyseed.core.utils.el

(

site

)

Return the element symbol of a pymatgen
site object

def pawpyseed.core.utils.numpy_to_cdouble

(

arr

)

Convert a numpy array to
a C double array.

def pawpyseed.core.utils.numpy_to_cfloat

(

arr

)

Convert a numpy array to
a C float array

def pawpyseed.core.utils.numpy_to_cint

(

arr

)

Convert a numpy array to
a C int array.
Casts each element to int

Variable Documentation

pawpyseed.core.utils.argtypes

pawpyseed.core.utils.c_double_p = POINTER(c_double)

pawpyseed.core.utils.c_float_p = POINTER(c_float)

pawpyseed.core.utils.c_int_p = POINTER(c_int)

pawpyseed.core.utils.MODULE_DIR = os.path.dirname(os.path.abspath(__file__))

pawpyseed.core.utils.PAWC = CDLL(os.path.join(MODULE_DIR, "pawpy.so"))

pawpyseed.core.utils.restype