test 03405

src/prop.F90

@@ -306,6 +306,7 @@ Program proprietes
   deallocate(shtblkdet, nblkdet, deter_index)
   deallocate(det)
   deallocate(psi, ener)
+  deallocate(whichprop)
 
   call gettime(tend,wend)
 

test/CuO_03405/INPUT

+#
+#
+
+ &sassinp
+   prefix="cuo",
+   prt_cipci=.false., 
+   iprint=1
+ &end
+
+ &infomolcasinp
+   nirrep=1, 
+   ntot=12,
+   iIrTb(1,1) = 1, 
+   iChTb(1,1) = 1
+ &end
+
+
+ &orbinp
+   norb_gel  = 38, 
+   norb_occ  = 0, 
+   norb_ligo = 3, 
+   norb_act  = 4, 
+   norb_ligv = 0, 
+   norb_virt = 5, 
+   norb_del  = 68
+ &end
+
+ &vecinp
+  stot=1, 
+  sz=0, 
+  vec_irrep=1, 
+  nvec=2, 
+  nref0=1, 
+  nelact = 4
+ &end
+
+ &davidinp
+ debug_dav = .true.
+ SizeheffDavidson = 10,
+ tol_conv = 1.d-10,
+ &end
+
+ &propinp
+   nprop = 1,
+   whichprop="dens"
+ &end

test/CuO_03405/cuo.TraInt

+../CuO_03450/cuo.TraInt
\ No newline at end of file

test/CuO_03405/cuo.TraOne

+../CuO_03450/cuo.TraOne
\ No newline at end of file

test/CuO_03405/cuo.ref0

+42u 43d 44u 45d
+
+

test/CuO_30450/cuo.propout

@@ -4,7 +4,7 @@
  ***********************************************
  RELEASE Version
- Calculation started on 28-10-2021 at 17:45
+ Calculation started on 29-10-2021 at 11:45
  >>> Method sas+s   
  >>> Ouverture des fichiers
@@ -44,7 +44,7 @@ resta :                                                                     cuo.
   >>> Determinant block D1 generated in     0.00 second(s)
   >>> Generation of D2
   Nb of determinants in D  2 =                                        0
-  >>> Determinant block D2 generated in     0.01 second(s)
+  >>> Determinant block D2 generated in     0.00 second(s)
   >>> Generation of D11
   Nb of determinants in D 11 =                                      144
   >>> Determinant block D11 generated in     0.00 second(s)
@@ -64,7 +64,7 @@ resta :                                                                     cuo.
   Nb of determinants in D-20 =                                      520
   >>> Determinant block D-20 generated in     0.00 second(s)
   Total Nb of determinant                                          7780
- >>>Determinants generated in  0.40810600000000008      second(s)
+ >>>Determinants generated in  0.34387799999999996      second(s)
  >>> Reading determinants in file bdet
@@ -119,7 +119,7 @@ resta :                                                                     cuo.
 0101 0101        0.00000000          0.00136299
 0011 0011       -0.00000000         -0.00133974
- >>> Active space projection in CPU time              0.01s, Wall time              0.01 s
+ >>> Active space projection in CPU time              0.00s, Wall time              0.00 s
   >>>  Total WFs
         1  0011 1100             ->                 -0.000404911523    0.000266018900
@@ -8197,5 +8197,5 @@ resta :                                                                     cuo.
   <<< End of prop code >>> 
- Calculation finished in CPUtime            58.39s Walltime:            58.38s
- Calculation finished on 28-10-2021 at 17:46
+ Calculation finished in CPUtime             4.41s Walltime:             2.69s
+ Calculation finished on 29-10-2021 at 11:45