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Added trex.config in JSON format.

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Closes #1
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Anthony Scemama 2021-03-02 13:03:46 +01:00
parent c3fd60fd6d
commit c58231e135
1 changed files with 97 additions and 0 deletions
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{
"metadata": {
"code_num" : [ "int" , [ ] ]
, "code" : [ "char", [ "metadata.code_num" , "128" ] ]
, "author_num" : [ "int" , [ ] ]
, "author" : [ "char", [ "metadata.author_num", "128" ] ]
, "description_length" : [ "int" , [ ] ]
, "description" : [ "char", [ "metadata.description_length" ] ]
},
"electron": {
"up_num" : [ "int", [] ],
"dn_num" : [ "int", [] ]
},
"nucleus": {
"num" : [ "int" , [ ] ]
, "charge" : [ "float", [ "nucleus.num" ] ]
, "coord" : [ "float", [ "nucleus.num", "3" ] ]
, "label" : [ "char" , [ "nucleus.num", "32" ] ]
, "point_group" : [ "char" , [ "32" ] ]
},
"ecp": {
"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "int" , [ "nucleus.num" ] ]
, "local_n" : [ "int" , [ "nucleus.num" ] ]
, "local_n_max" : [ "int" , [ ] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_n_max" ] ]
, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
, "non_local_n_max" : [ "int" , [ ] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_n_max" ] ]
},
"basis" : {
"type" : [ "char" , [ "32" ] ]
, "shell_num" : [ "int" , [ ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "shell_center" : [ "int" , [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
, "prim_index" : [ "int" , [ "basis.shell_num" ] ]
, "prim_num" : [ "int" , [ ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ]
},
"ao" : {
"num" : [ "int" , [ ] ]
, "cartesian" : [ "int" , [ ] ]
, "shell" : [ "int" , [ "ao.num" ] ]
, "normalization" : [ "float", [ "ao.num" ] ]
},
"basis_1e_int" : {
"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
, "potential" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
},
"basis_2e_int" : {
"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
},
"mo" : {
"type" : [ "char" , [ "32" ] ]
, "num" : [ "int" , [ ] ]
, "coef" : [ "float", [ "basis_num.mo_num" ] ]
, "class" : [ "char" , [ "mo_num", "32" ] ]
, "symmetry" : [ "char" , [ "mo_num", "32" ] ]
, "occupation" : [ "float", [ "mo_num" ] ]
},
"mo_1e_int" : {
"kinetic" : [ "float", [ "mo_num", "mo_num" ] ],
"potential" : [ "float", [ "mo_num", "mo_num" ] ],
"ecp_local" : [ "float", [ "mo_num", "mo_num" ] ],
"ecp_non_local" : [ "float", [ "mo_num", "mo_num" ] ],
"core_hamiltonian" : [ "float", [ "mo_num", "mo_num" ] ]
},
"mo_2e_int" : {
"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
},
"rdm" : {
"one_e" : [ "float", [ "mo.num", "mo.num" ] ],
"two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
}
}