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"""
Binds the LibXC utility functions.
"""
import ctypes
import numpy as np
from .core import core
from . import flags
### Set required ctypes bindings
core.xc_version.argtypes = (ctypes.POINTER(ctypes.c_int), ctypes.POINTER(ctypes.c_int), ctypes.POINTER(ctypes.c_int))
core.xc_version.restype = None
core.xc_version_string.restype = ctypes.c_char_p
core.xc_reference.restype = ctypes.c_char_p
core.xc_reference_doi.restype = ctypes.c_char_p
core.xc_functional_get_number.argtypes = (ctypes.c_char_p, )
core.xc_functional_get_number.restype = ctypes.c_int
core.xc_functional_get_name.argtypes = (ctypes.c_int, )
core.xc_functional_get_name.restype = ctypes.c_char_p
core.xc_family_from_id.argtypes = (ctypes.c_int, ctypes.POINTER(ctypes.c_int), ctypes.POINTER(ctypes.c_int))
core.xc_family_from_id.restype = ctypes.c_int
core.xc_available_functional_numbers.argtypes = (np.ctypeslib.ndpointer(dtype=np.intc, ndim=1, flags=("W", "C", "A")), )
core.xc_available_functional_numbers_by_name.argtypes = (np.ctypeslib.ndpointer(dtype=np.intc, ndim=1, flags=("W", "C", "A")), )
core.xc_available_functional_names.argtypes = (ctypes.POINTER(ctypes.c_char_p), )
### Build wrapper functions
def xc_version():
"""
Returns the current LibXC version as semantic versioning tuple.
Returns
-------
version : tuple
The (major, minor, patch) version of the linked LibXC shared object.
Examples
--------
>>> pylibxc.util.xc_version()
(4, 0, 1)
"""
major = ctypes.c_int()
minor = ctypes.c_int()
patch = ctypes.c_int()
core.xc_version(major, minor, patch)
return (major.value, minor.value, patch.value)
def xc_version_string():
"""
Returns the current LibXC version as a string.
Returns
-------
version : str
The string representation of the current LibXC version.
Examples
--------
>>> pylibxc.util.xc_version_string()
"4.0.1"
"""
return core.xc_version_string().decode("UTF-8")
def xc_reference():
"""
Returns the reference for the current LibXC version as a string.
Returns
-------
reference : str
The string representation of the literature reference for LibXC.
Examples
--------
>>> pylibxc.util.xc_reference()
"S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018)"
"""
return core.xc_reference().decode("UTF-8")
def xc_reference_doi():
"""
Returns the doi of the reference for the current LibXC version as a string.
Returns
-------
doi : str
The string representation of the doi of the literature reference for LibXC.
Examples
--------
>>> pylibxc.util.xc_reference_doi()
"10.1016/j.softx.2017.11.002"
"""
return core.xc_reference_doi().decode("UTF-8")
def xc_functional_get_number(name):
"""
Returns the functional ID from a given string.
Parameters
----------
name : str
The functional name to find the ID of.
Returns
-------
id : int
The ID of the requested functional.
Examples
--------
>>> pylibxc.util.xc_functional_get_number("XC_GGA_X_GAM")
32
"""
if not isinstance(name, str):
raise TypeError("xc_functional_get_number: name must be a string. Got {}".format(name))
return core.xc_functional_get_number(ctypes.c_char_p(name.encode()))
def xc_functional_get_name(func_id):
"""
Returns the functional name from a ID.
Parameters
----------
func_id : int
The LibXC functional ID
Returns
-------
functional_name : str
The functional_name of the requested functional.
Examples
--------
>>> pylibxc.util.xc_functional_get_name(32)
"gga_x_gam"
"""
if not isinstance(func_id, (int, np.integer)):
raise TypeError("xc_functional_get_name: func_id must be an int. Got {}".format(func_id))
ret = core.xc_functional_get_name(func_id)
if ret is not None:
ret = ret.decode("UTF-8")
return ret
def xc_family_from_id(func_id):
"""
Returns the family class and family number (?).
Parameters
----------
func_id : int
The LibXC functional ID
Returns
-------
functional_family : int
The family ID.
functional_number : int
The functional number within a family.
Examples
--------
>>> pylibxc.util.xc_family_from_id(72)
(4, 4)
"""
if not isinstance(func_id, (int, np.integer)):
raise TypeError("xc_family_from_id: func_id must be an int. Got {}".format(func_id))
family = ctypes.c_int()
number = ctypes.c_int()
core.xc_family_from_id(func_id, ctypes.pointer(family), ctypes.pointer(number))
return (family.value, number.value)
def xc_number_of_functionals():
"""
Returns the totaly number of XC functionals available in LibXC.
Returns
-------
number_of_functinals : int
The total number of functionals available in LibXC.
Examples
--------
>>> pylibxc.util.xc_number_of_functionals()
447
"""
return core.xc_number_of_functionals()
def xc_available_functional_numbers():
"""
Returns a list of all available XC functional IDs
Returns
-------
functional_ids : list of ints
All available LibXC functional IDs.
Examples
--------
>>> xc_func_list = pylibxc.util.xc_available_functional_numbers()
np.array([1, 2, ..., 568, 569])
"""
nfunc = xc_number_of_functionals()
ret = np.zeros(nfunc, dtype=np.intc)
core.xc_available_functional_numbers(ret)
return ret
def xc_available_functional_names():
"""
Returns a list of all available XC functional names
Returns
-------
functional_names : list of strs
All available LibXC functional names.
Examples
--------
>>> xc_func_list = pylibxc.util.xc_available_functional_names()
['lda_x', 'lda_c_wigner', ..., 'hyb_mgga_x_revscan0', 'hyb_mgga_xc_b98']
"""
# I give up trying to get char** working, someone else can pick it up.
nfunc = xc_number_of_functionals()
func_ids = np.zeros(nfunc, dtype=np.intc)
core.xc_available_functional_numbers_by_name(func_ids)
available_names = [xc_functional_get_name(x) for x in func_ids]
return available_names
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