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Fixed DIIS

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Anthony Scemama 2017-06-16 17:48:09 +02:00
parent 783c890dbe
commit bee9f60769
1 changed files with 0 additions and 3 deletions
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plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -72,10 +72,7 @@ END_DOC
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
level_shift_save = level_shift
level_shift += max_error_DIIS
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
level_shift = level_shift_save
endif endif