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update tangled part of basis for trex.json
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trex.org
19
trex.org
@ -235,16 +235,13 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
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"basis": {
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"type" : [ "str" , [] ]
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, "num" : [ "dim" , [] ]
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, "prim_num" : [ "dim" , [] ]
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, "nucleus_index" : [ "index", [ "nucleus.num" ] ]
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, "nucleus_shell_num" : [ "int" , [ "nucleus.num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.num" ] ]
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, "shell_prim_num" : [ "int" , [ "basis.num" ] ]
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, "nucleus_index" : [ "index", [ "basis.num" ] ]
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, "ang_mom" : [ "int" , [ "basis.num" ] ]
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, "shell_index" : [ "index", [ "basis.num" ] ]
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, "shell_factor" : [ "float", [ "basis.num" ] ]
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, "shell_prim_index" : [ "index", [ "basis.num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.num" ] ]
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, "coefficient" : [ "float", [ "basis.num" ] ]
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, "prim_factor" : [ "float", [ "basis.num" ] ]
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} ,
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#+end_src
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:END:
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@ -295,12 +292,12 @@ shell_index =
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[ 0, 0, 0, 0, 0, 1, 2, 3, 4, 5,
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0, 0, 0, 0, 0, 1, 2, 3, 4, 5 ]
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# no need to normalize shells
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# no need to renormalize shells
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shell_factor =
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[ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1. ]
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# parameters of the primitives
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# parameters of the primitives (10 per H atom)
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exponent =
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[ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057,
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33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057 ]
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