PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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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)*(-1)**m1 | |
f = open('gaunt.c', 'w') | |
\file Python script for generating Gaunt coefficients and factors used for offsite partial wave overlap integrals.
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)*(-1)**m1 |