def integrate_from_dict(fun_dict):
"""
integrate from dict
---
this function allows to integrate a function without having to declare it as a support function,
directly from the ppp.
Important: it does not multiply by the coefficient!!
:param fun_dict: contains all the function parameters
:return: float
"""
try:
a = fun_dict['params']['A']
b = fun_dict['params']['B']
except KeyError:
raise IOError("could not find the parameters of the radial part")
try:
p = fun_dict['params']['P']
except KeyError:
if fun_dict['bond'] is None:
p = 0
else:
p = 1
if fun_dict['bond'] is None:
return 4 * np.pi * mathfunctions.generalized_exponential_integral(a, b, p)
else:
alpha = fun_dict['params']['alpha']
return 2 * np.pi * mathfunctions.generalized_exponential_integral(
a, b, p) * mathfunctions.angular_gaussian_integral(alpha)
def integrate_from_old_dict(fun):
"""
:return:
"""
if fun['support_type'] in ['ORCV', 'OR', 'ORV', 'ORC']:
a = fun['params']['A3']
b = fun['params']['B3']
return mathfunctions.generalized_exponential_integral(a, b, 0) * 4 * math.pi
elif fun['support_type'] == 'AG':
g = fun['params']['G']
u = fun['params']['U']
alpha = fun['params']['Alpha']
v = mathfunctions.angular_gaussian_integral(alpha)
v *= mathfunctions.generalized_exponential_integral(u, g, P=1)
v *= 2 * math.pi
return v
def __integral_trigo(self):
return generalized_exponential_integral(
self.__A, self.__B, self.__P
) * angular_gaussian_integral(self.__alpha) * 2 * np.pi