IPKM/nmreval
13
2
Fork 0
Code Issues 36 Pull Requests Actions Packages Projects Releases Wiki Activity

fixed LG+CC spectral density calculation for omega=0; closes #118

Browse Source
This commit is contained in:
Dominik Demuth 2023-09-08 17:54:27 +02:00
parent a406908a69
commit b8bab2af7b
2 changed files with 15 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/nmreval/distributions/colecole.py
View File

@ -54,6 +54,9 @@ class ColeCole(Distribution):
tau (array_like):
alpha (float):
"""
if alpha == 1:
return tau / (1 + omega**2 * tau**2)
omtau = (omega*tau)**alpha
return np.sin(alpha*np.pi/2) * omtau / (1 + omtau**2 + 2*np.cos(alpha*np.pi/2)*omtau) / omega

25
src/nmreval/distributions/loggaussian.py
View File

@ -5,6 +5,7 @@ from typing import Callable
import numpy as np
from scipy import LowLevelCallable
from scipy.special import erf
from nmreval.lib.utils import ArrayLike
@ -32,7 +33,7 @@ class LogGaussian(Distribution):
return np.exp(-0.5*(np.log(tau/tau0)/sigma)**2)/np.sqrt(2*np.pi)/sigma
@staticmethod
def correlation(t, tau0, sigma: float):
def correlation(t: ArrayLike, tau0: ArrayLike, sigma: float):
_t = np.atleast_1d(t)
_tau = np.atleast_1d(tau0)
@ -44,7 +45,7 @@ class LogGaussian(Distribution):
return res.squeeze()
@staticmethod
def susceptibility(omega, tau0, sigma: float):
def susceptibility(omega: ArrayLike, tau0: ArrayLike, sigma: float):
_omega = np.atleast_1d(omega)
_tau = np.atleast_1d(tau0)
@ -68,6 +69,7 @@ class LogGaussian(Distribution):
ret_val = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
ret_val /= _omega[:, None]
ret_val[_omega == 0, :] = tau[None, :] * np.exp(sigma**2 / 2)
return ret_val.squeeze()
@ -113,18 +115,16 @@ def _integrate_susc_c(lowfunc, highfunc, omega, tau, sigma):
return res
def _integrate_process_imag(args):
omega_i, tau_j, sigma = args
area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
def _integrate_process_imag(omega, tau, sigma):
area = quad(_integrand_freq_imag_high, 0, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
area += quad(_integrand_freq_imag_low, -50, 0, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
return area
def _integrate_process_real(args):
omega_i, tau_j, sigma = args
area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
def _integrate_process_real(omega: float, tau: float, sigma: float):
area = quad(_integrand_freq_real_high, 0, 50, args=(omega, tau, sigma))[0]
area += quad(_integrand_freq_real_low, -50, 0, args=(omega, tau, sigma))[0]
return area
@ -145,9 +145,8 @@ def _integrate_correlation_c(t, tau, sigma):
return res
def _integrate_process_time(args):
omega_i, tau_j, sigma = args
return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
def _integrate_process_time(omega, tau, sigma):
return quad(_integrand_time, -50, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
def _integrand_time(u, t, tau, sigma):