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

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Anthony Scemama 2024-05-24 10:14:45 +02:00
parent effc14cb7d
commit 05b943f6ed
1 changed files with 12 additions and 8 deletions
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@ -118,9 +118,9 @@
"a" : [ "float", [ "3" ] ] "a" : [ "float", [ "3" ] ]
, "b" : [ "float", [ "3" ] ] , "b" : [ "float", [ "3" ] ]
, "c" : [ "float", [ "3" ] ] , "c" : [ "float", [ "3" ] ]
, "G_a" : [ "float", [ "3" ] ] , "g_a" : [ "float", [ "3" ] ]
, "G_b" : [ "float", [ "3" ] ] , "g_b" : [ "float", [ "3" ] ]
, "G_c" : [ "float", [ "3" ] ] , "g_c" : [ "float", [ "3" ] ]
, "two_pi" : [ "int" , [] ] , "two_pi" : [ "int" , [] ]
} , } ,
#+end_src #+end_src
@ -143,10 +143,10 @@
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"pbc": { "pbc": {
"periodic" : [ "int" , [] ] "periodic" : [ "int" , [] ]
, "k_point_num" : [ "dim" , [] ] , "k_point_num" : [ "dim" , [] ]
, "k_point" : [ "float", [ "pbc.k_point_num", "3" ] ] , "k_point" : [ "float", [ "3" ] ]
, "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ] , "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ]
} , } ,
#+end_src #+end_src
:end: :end:
@ -401,7 +401,11 @@
, "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ] , "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ]
, "shell_index" : [ "index", [ "basis.prim_num" ] ] , "shell_index" : [ "index", [ "basis.prim_num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ]
, "exponent_im" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "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" ] ] , "prim_factor" : [ "float", [ "basis.prim_num" ] ]
, "e_cut" : [ "float", [] ] , "e_cut" : [ "float", [] ]
, "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ] , "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" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
, "eri_lr" : [ "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_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_num" : [ "dim" , [] ]
, "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ] , "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ]
} , } ,