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HF convergence

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This commit is contained in:
Anthony Scemama 2018-10-30 18:14:22 +01:00
parent b40e50a4a5
commit 1956469e59
1 changed files with 1 additions and 1 deletions
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src/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -108,7 +108,7 @@ END_DOC
TOUCH mo_coef level_shift TOUCH mo_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy energy_SCF = HF_energy
if (level_shift-level_shift_save > 20.d0) exit if (level_shift-level_shift_save > 200.d0) exit
dim_DIIS=0 dim_DIIS=0
enddo enddo
level_shift = level_shift_save level_shift = level_shift_save