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https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 14:11:44 +02:00
Made Crtl-C Ctrl-C in trex.org ;-)
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effc14cb7d
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trex.org
20
trex.org
@ -118,9 +118,9 @@
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"a" : [ "float", [ "3" ] ]
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, "b" : [ "float", [ "3" ] ]
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, "c" : [ "float", [ "3" ] ]
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, "G_a" : [ "float", [ "3" ] ]
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, "G_b" : [ "float", [ "3" ] ]
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, "G_c" : [ "float", [ "3" ] ]
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, "g_a" : [ "float", [ "3" ] ]
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, "g_b" : [ "float", [ "3" ] ]
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, "g_c" : [ "float", [ "3" ] ]
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, "two_pi" : [ "int" , [] ]
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} ,
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#+end_src
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@ -143,10 +143,10 @@
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:results:
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#+begin_src python :tangle trex.json
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"pbc": {
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"periodic" : [ "int" , [] ]
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, "k_point_num" : [ "dim" , [] ]
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, "k_point" : [ "float", [ "pbc.k_point_num", "3" ] ]
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, "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ]
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"periodic" : [ "int" , [] ]
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, "k_point_num" : [ "dim" , [] ]
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, "k_point" : [ "float", [ "3" ] ]
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, "k_point_weight" : [ "float", [ "pbc.k_point_num" ] ]
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} ,
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#+end_src
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:end:
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@ -401,7 +401,11 @@
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, "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ]
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, "shell_index" : [ "index", [ "basis.prim_num" ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "exponent_im" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient_im" : [ "float", [ "basis.prim_num" ] ]
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, "oscillation_arg" : [ "float", [ "basis.prim_num" ] ]
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, "oscillation_kind" : [ "str" , [] ]
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, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
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, "e_cut" : [ "float", [] ]
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, "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ]
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@ -825,7 +829,7 @@ power = [
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_cholesky_num" : [ "dim" , [] ]
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, "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ]
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, "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ]
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, "eri_lr_cholesky_num" : [ "dim" , [] ]
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, "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ]
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} ,
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