Made Crtl-C Ctrl-C in trex.org ;-)

TREX-CoE · May 24, 2024 · 05b943f · 05b943f
1 parent effc14c
commit 05b943f
Showing 1 changed file with 12 additions and 8 deletions.
diff --git 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" ] ]
         } ,