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update the tangled block and example

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q-posev 2021-10-25 13:28:18 +02:00
parent ca81d94be6
commit 60380da0df
1 changed files with 2 additions and 2 deletions
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@ -304,7 +304,7 @@ power = [
, "prim_num" : [ "dim" , [] ] , "prim_num" : [ "dim" , [] ]
, "shell_num" : [ "dim" , [] ] , "shell_num" : [ "dim" , [] ]
, "nucleus_index" : [ "index", [ "basis.shell_num" ] ] , "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
, "ang_mom" : [ "int" , [ "basis.shell_num" ] ] , "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ] , "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "shell_index" : [ "index", [ "basis.prim_num" ] ] , "shell_index" : [ "index", [ "basis.prim_num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ]
@ -352,7 +352,7 @@ nucleus_index =
1, 1, 1, 1, 1, 1 ] 1, 1, 1, 1, 1, 1 ]
# 3 shells in S (l=0), 2 in P (l=1), 1 in D (l=2) # 3 shells in S (l=0), 2 in P (l=1), 1 in D (l=2)
ang_mom = shell_ang_mom =
[ 0, 0, 0, 1, 1, 2, [ 0, 0, 0, 1, 1, 2,
0, 0, 0, 1, 1, 2 ] 0, 0, 0, 1, 1, 2 ]