Commit 40518fd5 authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

fermeture des det etc d'elisa

parent e5c4667d
Pipeline #11882 failed with stage
in 23 minutes and 47 seconds
......@@ -291,7 +291,7 @@ Program proprietes
end select
end do
9001 format(a7," :",a80)
......@@ -318,4 +318,10 @@ Program proprietes
write(f_output,*) 'Calculation finished on ', date(7:8),'-',date(5:6),&
'-',date(1:4), ' at ', time(1:2),':',time(3:4)
!!$ Clean
call detact_all_free(r)
call spindetact_all_free(rspin)
call deter_blocklist_free(d)
end Program proprietes
......@@ -3,8 +3,8 @@
Programme PROPRIETES du SASS
***********************************************
RELEASE Version
Calculation started on 17-11-2021 at 14:06
DEBUG VersionT
Calculation started on 17-11-2021 at 14:39
>>> Method sas+s
>>> Ouverture des fichiers
......@@ -16,37 +16,114 @@ resta : cuo.
1 : 1010 0101
>>> Generation of all determinants
Ref0: 1 Couches fermees : 0 - 0000 0000 Ref0: 1 Couches ouvertes: 4 - 1111 0000
Nbre de conf d'espace unique : 1
Ref0 irr: 1 Couches fermees : 0 - 0000 Ref0 irr: 1 Couches ouvertes: 4 - 1111
Nbre de det Ref0 final : 6
--------------------------------------------
Entree dans diag_S2 pour les etats :
0011 1100
0101 1010
0110 1001
1001 0110
1010 0101
1100 0011
Matrix to be diagonalised
2.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 2.000000 1.000000 1.000000 0.000000 1.000000
1.000000 1.000000 2.000000 0.000000 1.000000 1.000000
1.000000 1.000000 0.000000 2.000000 1.000000 1.000000
1.000000 0.000000 1.000000 1.000000 2.000000 1.000000
0.000000 1.000000 1.000000 1.000000 1.000000 2.000000
Valeurs pp de S2
-0.000000000000 0.000000000000 2.000000000000 2.000000000000 2.000000000000 6.000000000000
Nbre de conf S, Sz 2
0.000000 0.577350
-0.500000 -0.288675
0.500000 -0.288675
0.500000 -0.288675
-0.500000 -0.288675
-0.000000 0.577350
--------------------------------------------
Ref0 finaux
1 : 0011 1100
2 : 0101 1010
3 : 0110 1001
4 : 1001 0110
5 : 1010 0101
6 : 1100 0011
Nbre de det Ref1 (debug) : 120
Nbre de det Ref1 CAS -> CAS : 24
Nbre de det Ref1 ligo-> CAS : 72
Nbre de det Ref1 CAS -> ligv: 0
Nbre de det Ref1 ligo-> ligv tot: 0
Ref1 Cas -> Cas : 1 -> 24
===
Active determinant list R_-2
Contains 24 determinants
0 2 -2
12 6 6
===
Active determinant list R_-1
Contains 56 determinants
1 -1 3 -3
24 24 4 4
===
Active determinant list R_0
Contains 70 determinants
0 2 -2 4 -4
36 16 16 1 1
===
Active determinant list R_1
Contains 56 determinants
1 -1 3 -3
24 24 4 4
===
Active determinant list R_2
Contains 24 determinants
0 2 -2
12 6 6
>>> Generation of D0
Estimated nb of det. 70
Nb of determinants in D 0 = 36
>>> Determinant block D0 generated in 0.00 second(s)
>>> Generation of D1
Estimated nb of det. 4200
Nb of determinants in D 1 = 1560
>>> Determinant block D1 generated in 0.00 second(s)
>>> Generation of D2
Estimated nb of det. 0
Nb of determinants in D 2 = 0
>>> Determinant block D2 generated in 0.00 second(s)
>>> Generation of D11
Estimated nb of det. 336
Nb of determinants in D 11 = 144
>>> Determinant block D11 generated in 0.00 second(s)
>>> Generation of D12
Estimated nb of det. 20160
Nb of determinants in D 12 = 3000
>>> Determinant block D12 generated in 0.00 second(s)
>>> Generation of D-11
Estimated nb of det. 560
Nb of determinants in D-11 = 240
>>> Determinant block D-11 generated in 0.00 second(s)
>>> Generation of D-12
Estimated nb of det. 0
Nb of determinants in D-12 = 0
>>> Determinant block D-12 generated in 0.00 second(s)
>>> Generation of D20
Estimated nb of det. 864
Nb of determinants in D 20 = 144
>>> Determinant block D20 generated in 0.00 second(s)
>>> Generation of D-20
Estimated nb of det. 0
Nb of determinants in D-20 = 0
>>> Determinant block D-20 generated in 0.00 second(s)
Total Nb of determinant 5124
>>>Determinants generated in 0.34141500000000002 second(s)
>>>Determinants generated in 0.38953299999999996 second(s)
>>> Reading determinants in file bdet
......@@ -384,5 +461,5 @@ resta : cuo.
<<< End of prop code >>>
Calculation finished in CPUtime 2.91s Walltime: 1.20s
Calculation finished on 17-11-2021 at 14:06
Calculation finished in CPUtime 3.26s Walltime: 1.53s
Calculation finished on 17-11-2021 at 14:39
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