PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Variables
pawpyseed.core.gaunt Namespace Reference

Variables

 gcs = np.zeros([4,4,4,7,4])
 
 facs = np.zeros([4,4,4,7,4])
 
 val = N(gaunt(l1,l2,l3,m1,m2,-m1-m2))
 
 val2 = N(wigner_3j(l1,l2,l3,0,0,0))*N(wigner_3j(l1,l2,l3,-m1,m2,m1-m2))
 
 val3 = np.sqrt((2*l1+1)*(2*l2+1)*(2*l3+1)/4/np.pi)
 
 f = open('gaunt.c', 'w')
 

Detailed Description

\file
Python script for generating Gaunt coefficients and factors used for offsite
partial wave overlap integrals.

Variable Documentation

pawpyseed.core.gaunt.f = open('gaunt.c', 'w')
pawpyseed.core.gaunt.facs = np.zeros([4,4,4,7,4])
pawpyseed.core.gaunt.gcs = np.zeros([4,4,4,7,4])
pawpyseed.core.gaunt.val = N(gaunt(l1,l2,l3,m1,m2,-m1-m2))
pawpyseed.core.gaunt.val2 = N(wigner_3j(l1,l2,l3,0,0,0))*N(wigner_3j(l1,l2,l3,-m1,m2,m1-m2))
pawpyseed.core.gaunt.val3 = np.sqrt((2*l1+1)*(2*l2+1)*(2*l3+1)/4/np.pi)