From 05b943f6ed824313fad69d39b704773e51af19e2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 24 May 2024 10:14:45 +0200 Subject: [PATCH] Made Crtl-C Ctrl-C in trex.org ;-) --- trex.org | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/trex.org b/trex.org index efe0bdf..c9824ea 100644 --- a/trex.org +++ b/trex.org @@ -118,9 +118,9 @@ "a" : [ "float", [ "3" ] ] , "b" : [ "float", [ "3" ] ] , "c" : [ "float", [ "3" ] ] - , "G_a" : [ "float", [ "3" ] ] - , "G_b" : [ "float", [ "3" ] ] - , "G_c" : [ "float", [ "3" ] ] + , "g_a" : [ "float", [ "3" ] ] + , "g_b" : [ "float", [ "3" ] ] + , "g_c" : [ "float", [ "3" ] ] , "two_pi" : [ "int" , [] ] } , #+end_src @@ -143,10 +143,10 @@ :results: #+begin_src python :tangle trex.json "pbc": { - "periodic" : [ "int" , [] ] - , "k_point_num" : [ "dim" , [] ] - , "k_point" : [ "float", [ "pbc.k_point_num", "3" ] ] - , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] + "periodic" : [ "int" , [] ] + , "k_point_num" : [ "dim" , [] ] + , "k_point" : [ "float", [ "3" ] ] + , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] } , #+end_src :end: @@ -401,7 +401,11 @@ , "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ] , "shell_index" : [ "index", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ] + , "exponent_im" : [ "float", [ "basis.prim_num" ] ] , "coefficient" : [ "float", [ "basis.prim_num" ] ] + , "coefficient_im" : [ "float", [ "basis.prim_num" ] ] + , "oscillation_arg" : [ "float", [ "basis.prim_num" ] ] + , "oscillation_kind" : [ "str" , [] ] , "prim_factor" : [ "float", [ "basis.prim_num" ] ] , "e_cut" : [ "float", [] ] , "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ] @@ -825,7 +829,7 @@ power = [ "eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ] , "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ] , "eri_cholesky_num" : [ "dim" , [] ] - , "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ] + , "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ] , "eri_lr_cholesky_num" : [ "dim" , [] ] , "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ] } ,