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Raised rcond in DIIS

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Anthony Scemama 2017-06-06 00:15:01 +02:00
parent 94828d8fb8
commit 7e1ada6338
1 changed files with 2 additions and 2 deletions
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plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -102,7 +102,7 @@ END_DOC
MO_coef = eigenvectors_Fock_matrix_MO MO_coef = eigenvectors_Fock_matrix_MO
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
if (level_shift > 0.6d0) exit if (level_shift-level_shift_save > 0.5d0) exit
enddo enddo
level_shift = level_shift_save level_shift = level_shift_save
SOFT_TOUCH level_shift SOFT_TOUCH level_shift
@ -235,7 +235,7 @@ END_DOC
stop 'bug in DIIS' stop 'bug in DIIS'
endif endif
if (rcond > 1.d-14) then if (rcond > 1.d-10) then
! Compute extrapolated Fock matrix ! Compute extrapolated Fock matrix