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Added function to compute U,J from F_k

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Priyanka Seth 2015-01-12 18:07:10 +01:00
parent 4249d7d9d3
commit 54827163ce
1 changed files with 14 additions and 0 deletions
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14
python/U_matrix.py
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@ -172,6 +172,20 @@ def U_J_to_radial_integrals(l, U_int, J_hund):
return F return F
# Convert radial integrals F_k -> U,J
def radial_integrals_to_U_J(l, F):
"""Determines U_int and J_hund from the radial integrals."""
if l == 2:
U_int = F[0]
J_hund = F[1] * (1.0 + 0.63) / 14.0
elif l == 3:
U_int = F[0]
J_hund = F[1] * (286.0 + 195.0 * 451.0 / 675.0 + 250.0 * 1001.0 / 2025.0) / 6435.0
else: raise ValueError("radial_integrals_to_U_J: implemented only for l=2,3")
return U_int,J_hund
# Angular matrix elements of particle-particle interaction # Angular matrix elements of particle-particle interaction
# (2l+1)^2 ((l 0) (k 0) (l 0))^2 \sum_{q=-k}^{k} (-1)^{m1+m2+q} ((l -m1) (k q) (l m3)) ((l -m2) (k -q) (l m4)) # (2l+1)^2 ((l 0) (k 0) (l 0))^2 \sum_{q=-k}^{k} (-1)^{m1+m2+q} ((l -m1) (k q) (l m3)) ((l -m2) (k -q) (l m4))
def angular_matrix_element(l, k, m1, m2, m3, m4): def angular_matrix_element(l, k, m1, m2, m3, m4):