Commit 743644d5 authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

erreur ds 00440

parent 40518fd5
Pipeline #12253 failed with stage
in 23 minutes and 20 seconds
&sassinp
prefix="cuo",
prt_cipci=.false.,
restart=.false.
lexplicitHmat = .false.,
method="CAS+S"
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=8,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 40,
norb_occ = 0,
norb_ligo = 0,
norb_act = 4,
norb_ligv = 4,
norb_virt = 0,
norb_del = 70
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=1,
nelact = 2
&end
&davidinp
NiterDavidson = 50,
SizeheffDavidson = 5,
tol_conv = 1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
../CuO_02204/cuo.TraInt
\ No newline at end of file
../CuO_02204/cuo.TraOne
\ No newline at end of file
***********************************************
Programme PROPRIETES du SASS
***********************************************
DEBUG VersionT
Calculation started on 14-01-2022 at 13:37
>>> Method cas+s
>>> Ouverture des fichiers
propo : cuo.propout
bdet : cuo.bdet
sass : cuo.sass
resta : cuo.restart
ref0 : cuo.ref0
No preview for this file type
This diff is collapsed.
......@@ -42,3 +42,8 @@
tol_conv =1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = 'Energies :',
abs_tolerance = 1.0e-10)
f.add(string = '|Hv-Ev| :',
abs_tolerance = 1.0e-6)
test.run(['cuo.input'], {'out': f})
sys.exit(test.return_code)
No preview for this file type
This diff is collapsed.
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment