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Avoid NaN

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This commit is contained in:
Anthony Scemama 2016-06-20 17:09:39 +02:00
parent 69f857b690
commit 2d0c39edc9
1 changed files with 1 additions and 1 deletions
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plugins/Hartree_Fock/damping_SCF.irp.f
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@ -96,7 +96,7 @@ subroutine damping_SCF
a = (E_new + E - 2.d0*E_half)*2.d0 a = (E_new + E - 2.d0*E_half)*2.d0
b = -E_new - 3.d0*E + 4.d0*E_half b = -E_new - 3.d0*E + 4.d0*E_half
lambda = -lambda*b/a lambda = -lambda*b/(a+1.d-16)
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
delta_E = HF_energy - E delta_E = HF_energy - E