mirror of
https://github.com/triqs/dft_tools
synced 2024-06-03 03:45:32 +02:00
32 lines
2.7 KiB
Plaintext
32 lines
2.7 KiB
Plaintext
Density Matrices for the Correlated States :
|
|
|
|
Sort = 2 Atom = 3 and Orbital l = 2
|
|
Writing the matrix as : [ block up/up | block up/dn ] with
|
|
[ block dn/up | block dn/dn ]
|
|
# For the Up/Up block :
|
|
0.003574 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
0.000000 0.000000 0.254943 -0.000000 -0.020080 0.048438 -0.000000 -0.000000 -0.000000 -0.000000
|
|
-0.000000 0.000000 -0.020080 -0.048438 0.011530 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.363933 -0.000000 0.157594 -0.000000
|
|
-0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.157594 -0.000000 0.363933 -0.000000
|
|
# For the Down/Down block :
|
|
0.003574 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
0.000000 -0.000000 0.254943 0.000000 0.020080 0.048438 -0.000000 0.000000 0.000000 -0.000000
|
|
0.000000 0.000000 0.020080 -0.048438 0.011530 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
-0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.363933 0.000000 -0.157594 -0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.157594 -0.000000 0.363933 0.000000
|
|
# For the Up/Down block :
|
|
-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.028268 0.000554 -0.028268 -0.000554
|
|
-0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.111512 0.018026 -0.111512 0.018026
|
|
0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.014697 0.018147 0.014697 0.018147
|
|
-0.028268 -0.000554 0.111512 -0.018026 0.014697 0.018147 -0.000000 -0.000000 0.000000 0.000000
|
|
-0.028268 -0.000554 -0.111512 0.018026 -0.014697 -0.018147 0.000000 0.000000 -0.000000 0.000000
|
|
# For the Down/Up block :
|
|
-0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.028268 0.000554 -0.028268 0.000554
|
|
0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.111512 0.018026 -0.111512 -0.018026
|
|
0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.014697 -0.018147 -0.014697 0.018147
|
|
0.028268 -0.000554 -0.111512 -0.018026 0.014697 -0.018147 -0.000000 0.000000 0.000000 -0.000000
|
|
-0.028268 0.000554 -0.111512 -0.018026 0.014697 -0.018147 0.000000 -0.000000 -0.000000 -0.000000
|
|
|
|
The charge of the orbital is : 1.99583
|