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correct (non)local_n_max naming

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q-posev 2021-03-02 16:52:05 +01:00
parent b798205974
commit 27f9724772
1 changed files with 10 additions and 10 deletions
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20
trex.json
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@ -9,8 +9,8 @@
}, },
"electron": { "electron": {
"up_num" : [ "int", [] ], "up_num" : [ "int", [] ]
"dn_num" : [ "int", [] ] , "dn_num" : [ "int", [] ]
}, },
"nucleus": { "nucleus": {
@ -25,15 +25,15 @@
"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ] "lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "int" , [ "nucleus.num" ] ] , "z_core" : [ "int" , [ "nucleus.num" ] ]
, "local_n" : [ "int" , [ "nucleus.num" ] ] , "local_n" : [ "int" , [ "nucleus.num" ] ]
, "num_local_n_max" : [ "int" , [ ] ] , "local_num_n_max" : [ "int" , [ ] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.num_local_n_max" ] ] , "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.num_local_n_max" ] ] , "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.num_local_n_max" ] ] , "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "non_local_n" : [ "int" , [ "nucleus.num" ] ] , "non_local_n" : [ "int" , [ "nucleus.num" ] ]
, "num_non_local_n_max": [ "int" , [ ] ] , "non_local_num_n_max": [ "int" , [ ] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.num_non_local_n_max" ] ] , "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.num_non_local_n_max" ] ] , "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.num_non_local_n_max" ] ] , "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
}, },
"basis" : { "basis" : {