From 2e04d5e610c1d78e45a330ed8999d4c9d7069fcd Mon Sep 17 00:00:00 2001 From: q-posev Date: Tue, 19 Oct 2021 10:09:20 +0200 Subject: [PATCH] update tangled part of basis for trex.json --- trex.org | 25 +++++++++++-------------- 1 file changed, 11 insertions(+), 14 deletions(-) diff --git a/trex.org b/trex.org index 4f39208..54bc2b6 100644 --- a/trex.org +++ b/trex.org @@ -233,18 +233,15 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an :RESULTS: #+begin_src python :tangle trex.json "basis": { - "type" : [ "str" , [] ] - , "num" : [ "dim" , [] ] - , "prim_num" : [ "dim" , [] ] - , "nucleus_index" : [ "index", [ "nucleus.num" ] ] - , "nucleus_shell_num" : [ "int" , [ "nucleus.num" ] ] - , "shell_ang_mom" : [ "int" , [ "basis.num" ] ] - , "shell_prim_num" : [ "int" , [ "basis.num" ] ] - , "shell_factor" : [ "float", [ "basis.num" ] ] - , "shell_prim_index" : [ "index", [ "basis.num" ] ] - , "exponent" : [ "float", [ "basis.prim_num" ] ] - , "coefficient" : [ "float", [ "basis.prim_num" ] ] - , "prim_factor" : [ "float", [ "basis.prim_num" ] ] + "type" : [ "str" , [] ] + , "num" : [ "dim" , [] ] + , "nucleus_index" : [ "index", [ "basis.num" ] ] + , "ang_mom" : [ "int" , [ "basis.num" ] ] + , "shell_index" : [ "index", [ "basis.num" ] ] + , "shell_factor" : [ "float", [ "basis.num" ] ] + , "exponent" : [ "float", [ "basis.num" ] ] + , "coefficient" : [ "float", [ "basis.num" ] ] + , "prim_factor" : [ "float", [ "basis.num" ] ] } , #+end_src :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 ] -# no need to normalize shells +# no need to renormalize shells shell_factor = [ 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 = [ 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 ]