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Improved HF convergence

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This commit is contained in:
Anthony Scemama 2018-10-30 16:00:33 +01:00
parent 69fa4dcbaa
commit f313e5b740
1 changed files with 2 additions and 2 deletions
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4
src/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -103,12 +103,12 @@ END_DOC
do while (Delta_Energy_SCF > 0.d0) do while (Delta_Energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
TOUCH mo_coef TOUCH mo_coef
level_shift = level_shift + 0.1d0 level_shift = level_shift + 1.0d0
mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num) mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
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 > 1.d0) exit if (level_shift-level_shift_save > 20.d0) exit
dim_DIIS=0 dim_DIIS=0
enddo enddo
level_shift = level_shift_save level_shift = level_shift_save