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Improved Hartree-Fock convergence

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Anthony Scemama 2015-03-26 23:57:17 +01:00
parent 056675fdf3
commit 7679af0061
1 changed files with 1 additions and 1 deletions
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src/Hartree_Fock/damping_SCF.irp.f
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@ -71,7 +71,7 @@ subroutine damping_SCF
delta_alpha = D_new_alpha - D_alpha delta_alpha = D_new_alpha - D_alpha
delta_beta = D_new_beta - D_beta delta_beta = D_new_beta - D_beta
lambda = 1.d0 lambda = .5d0
E_half = 0.d0 E_half = 0.d0
do while (E_half > E) do while (E_half > E)
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha