Algorithm 1 Atomic base A
Aiμnlm = 0 | |
for j ← neighbors of atom i do | |
μ = type of atom j | |
compute Rnl, dRnl, Ylm, dYlm | |
for n,l,(m ≥ 0) do | |
Aiμnlm += Rnl ⋅ Ylm | |
end for | |
end for | |
for n,l,(m > 0) do | |
\({A}_{i\mu nl-m}={(-1)}^{m}{A}_{i\mu nlm}^{* }\) | |
end for |
Aiμnlm = 0 | |
for j ← neighbors of atom i do | |
μ = type of atom j | |
compute Rnl, dRnl, Ylm, dYlm | |
for n,l,(m ≥ 0) do | |
Aiμnlm += Rnl ⋅ Ylm | |
end for | |
end for | |
for n,l,(m > 0) do | |
\({A}_{i\mu nl-m}={(-1)}^{m}{A}_{i\mu nlm}^{* }\) | |
end for |
