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more generalization, for real, get rid of the 2's in the loops

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1 parent 0f42d17 commit cd14a1e34e07945489faf6e5898a016e8b333eca @SamChill committed May 11, 2012
Showing with 9 additions and 8 deletions.
  1. +9 −8 hf.jl
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17 hf.jl
@@ -240,10 +240,10 @@ function hartree_fock(R, Z)
#calculate all of the two-electron integrals
K = length(phi)
two_electron = zeros(K,K,K,K)
- for mu = 1:2
- for v = 1:2
- for lambda = 1:2
- for sigma = 1:2
+ for mu = 1:K
+ for v = 1:K
+ for lambda = 1:K
+ for sigma = 1:K
coulomb = two_electron_integral(phi[mu], phi[v],
phi[sigma], phi[lambda])
two_electron[mu,v,sigma,lambda] = coulomb
@@ -266,10 +266,11 @@ function hartree_fock(R, Z)
for scf_iter = 1:100
#calculate the two electron part of the Fock matrix
G = zeros(size(Hcore))
- for mu = 1:2
- for v = 1:2
- for lambda = 1:2
- for sigma = 1:2
+ K = length(phi)
+ for mu = 1:K
+ for v = 1:K
+ for lambda = 1:K
+ for sigma = 1:K
coulomb = two_electron[mu,v,sigma,lambda]
exchange = two_electron[mu,lambda,sigma,v]
G[mu,v] += P[lambda,sigma]*(coulomb - 0.5*exchange)

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