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update tangled part of basis for trex.json

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q-posev 2021-10-19 10:09:20 +02:00
parent 9b12332211
commit 2e04d5e610
1 changed files with 11 additions and 14 deletions
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@ -233,18 +233,15 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
:RESULTS: :RESULTS:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"basis": { "basis": {
"type" : [ "str" , [] ] "type" : [ "str" , [] ]
, "num" : [ "dim" , [] ] , "num" : [ "dim" , [] ]
, "prim_num" : [ "dim" , [] ] , "nucleus_index" : [ "index", [ "basis.num" ] ]
, "nucleus_index" : [ "index", [ "nucleus.num" ] ] , "ang_mom" : [ "int" , [ "basis.num" ] ]
, "nucleus_shell_num" : [ "int" , [ "nucleus.num" ] ] , "shell_index" : [ "index", [ "basis.num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.num" ] ] , "shell_factor" : [ "float", [ "basis.num" ] ]
, "shell_prim_num" : [ "int" , [ "basis.num" ] ] , "exponent" : [ "float", [ "basis.num" ] ]
, "shell_factor" : [ "float", [ "basis.num" ] ] , "coefficient" : [ "float", [ "basis.num" ] ]
, "shell_prim_index" : [ "index", [ "basis.num" ] ] , "prim_factor" : [ "float", [ "basis.num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ]
, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
} , } ,
#+end_src #+end_src
:END: :END:
@ -295,12 +292,12 @@ shell_index =
[ 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, [ 0, 0, 0, 0, 0, 1, 2, 3, 4, 5,
0, 0, 0, 0, 0, 1, 2, 3, 4, 5 ] 0, 0, 0, 0, 0, 1, 2, 3, 4, 5 ]
# no need to normalize shells # no need to renormalize shells
shell_factor = shell_factor =
[ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1. ] 1., 1., 1., 1., 1., 1., 1., 1., 1., 1. ]
# parameters of the primitives # parameters of the primitives (10 per H atom)
exponent = exponent =
[ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057, [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057,
33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057 ] 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057 ]