LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

Raised rcond in DIIS

Browse Source
This commit is contained in:
Anthony Scemama 2017-06-06 00:15:01 +02:00
parent 94828d8fb8
commit 7e1ada6338
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
View File

@ -102,7 +102,7 @@ END_DOC
MO_coef = eigenvectors_Fock_matrix_MO
TOUCH MO_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous
if (level_shift > 0.6d0) exit
if (level_shift-level_shift_save > 0.5d0) exit
enddo
level_shift = level_shift_save
SOFT_TOUCH level_shift
@ -235,7 +235,7 @@ END_DOC
stop 'bug in DIIS'
endif
if (rcond > 1.d-14) then
if (rcond > 1.d-10) then
! Compute extrapolated Fock matrix