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"""
Wrappers to the LibXC C structs
"""
import ctypes
import numpy as np
class func_reference_type(ctypes.Structure):
"""
Holds reference data for the LibXC functional
"""
_fields_ = [("ref", ctypes.c_char_p), ("doi", ctypes.c_char_p),
("bibtex", ctypes.c_char_p)]
class func_params_type(ctypes.Structure):
"""
Holds user defined parameters and their description.
"""
_fields_ = [("value", ctypes.c_double), ("description", ctypes.c_char_p)]
class xc_func_info_type(ctypes.Structure):
"""
Holds LibXC information about a single functional primitive.
"""
_fields_ = [
("number", ctypes.c_int),
("kind", ctypes.c_int),
("name", ctypes.c_char_p),
("family", ctypes.c_int),
("refs", ctypes.POINTER(func_reference_type)),
("flags", ctypes.c_int),
("dens_threshold", ctypes.c_double),
("n_ext_params", ctypes.c_int),
("ext_params", ctypes.POINTER(func_params_type)),
("set_ext_params", ctypes.c_void_p),
("init", ctypes.c_void_p),
("end", ctypes.c_void_p),
("lda", ctypes.c_void_p),
("gga", ctypes.c_void_p),
("mgga", ctypes.c_void_p),
]
class xc_dimensions(ctypes.Structure):
"""
Holds dimensions of the several arrays.
"""
_fields_ = [
("rho", ctypes.c_int),
("sigma", ctypes.c_int),
("lapl", ctypes.c_int),
("tau", ctypes.c_int),
("zk", ctypes.c_int),
("vrho", ctypes.c_int),
("vsigma", ctypes.c_int),
("vlapl", ctypes.c_int),
("vtau", ctypes.c_int),
("v2rho2", ctypes.c_int),
("v2rhosigma", ctypes.c_int),
("v2rholapl", ctypes.c_int),
("v2rhotau", ctypes.c_int),
("v2sigma2", ctypes.c_int),
("v2sigmalapl", ctypes.c_int),
("v2sigmatau", ctypes.c_int),
("v2lapl2", ctypes.c_int),
("v2lapltau", ctypes.c_int),
("v2tau2", ctypes.c_int),
("v3rho3", ctypes.c_int),
("v3rho2sigma", ctypes.c_int),
("v3rho2lapl", ctypes.c_int),
("v3rho2tau", ctypes.c_int),
("v3rhosigma2", ctypes.c_int),
("v3rhosigmalapl", ctypes.c_int),
("v3rhosigmatau", ctypes.c_int),
("v3rholapl2", ctypes.c_int),
("v3rholapltau", ctypes.c_int),
("v3rhotau2", ctypes.c_int),
("v3sigma3", ctypes.c_int),
("v3sigma2lapl", ctypes.c_int),
("v3sigma2tau", ctypes.c_int),
("v3sigmalapl2", ctypes.c_int),
("v3sigmalapltau", ctypes.c_int),
("v3sigmatau2", ctypes.c_int),
("v3lapl3", ctypes.c_int),
("v3lapl2tau", ctypes.c_int),
("v3lapltau2", ctypes.c_int),
("v3tau3", ctypes.c_int),
("v4rho4", ctypes.c_int),
("v4rho3sigma", ctypes.c_int),
("v4rho3lapl", ctypes.c_int),
("v4rho3tau", ctypes.c_int),
("v4rho2sigma2", ctypes.c_int),
("v4rho2sigmalapl", ctypes.c_int),
("v4rho2sigmatau", ctypes.c_int),
("v4rho2lapl2", ctypes.c_int),
("v4rho2lapltau", ctypes.c_int),
("v4rho2tau2", ctypes.c_int),
("v4rhosigma3", ctypes.c_int),
("v4rhosigma2lapl", ctypes.c_int),
("v4rhosigma2tau", ctypes.c_int),
("v4rhosigmalapl2", ctypes.c_int),
("v4rhosigmalapltau", ctypes.c_int),
("v4rhosigmatau2", ctypes.c_int),
("v4rholapl3", ctypes.c_int),
("v4rholapl2tau", ctypes.c_int),
("v4rholapltau2", ctypes.c_int),
("v4rhotau3", ctypes.c_int),
("v4sigma4", ctypes.c_int),
("v4sigma3lapl", ctypes.c_int),
("v4sigma3tau", ctypes.c_int),
("v4sigma2lapl2", ctypes.c_int),
("v4sigma2lapltau", ctypes.c_int),
("v4sigma2tau2", ctypes.c_int),
("v4sigmalapl3", ctypes.c_int),
("v4sigmalapl2tau", ctypes.c_int),
("v4sigmalapltau2", ctypes.c_int),
("v4sigmatau3", ctypes.c_int),
("v4lapl4", ctypes.c_int),
("v4lapl3tau", ctypes.c_int),
("v4lapl2tau2", ctypes.c_int),
("v4lapltau3", ctypes.c_int),
("v4tau4", ctypes.c_int),
]
class xc_func_type(ctypes.Structure):
"""
The primary xc_func_type used to hold all data pertaining to a given
LibXC functional
"""
_fields_ = [
("info", ctypes.POINTER(xc_func_info_type)), # const xc_func_info_type *info;
("nspin", ctypes.c_int),
("n_func_aux", ctypes.c_int),
("xc_func_type", ctypes.c_void_p),
("mix_coef", ctypes.POINTER(ctypes.c_double)),
# Hybrids
("cam_omega", ctypes.c_double),
("cam_alpha", ctypes.c_double),
("cam_beta", ctypes.c_double),
# VV10
("nlc_b", ctypes.c_double),
("nlc_C", ctypes.c_double),
("dim", xc_dimensions),
# parameters
("params", ctypes.c_void_p), # void *params;
("dens_threshold", ctypes.c_double),
]
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