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Merge pull request #12 from TREX-CoE/change-trex-json

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Change trex json
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Evgeny Posenitskiy 2021-03-02 16:54:38 +01:00 committed by GitHub
commit f0bc65555f
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1 changed files with 27 additions and 27 deletions
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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": {
@ -22,18 +22,18 @@
}, },
"ecp": { "ecp": {
"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" ] ]
, "local_n_max" : [ "int" , [ ] ] , "local_num_n_max" : [ "int" , [ ] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_n_max" ] ] , "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_n_max" ] ] , "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.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" ] ]
, "non_local_n_max" : [ "int" , [ ] ] , "non_local_num_n_max": [ "int" , [ ] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_n_max" ] ] , "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_n_max" ] ] , "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_n_max" ] ] , "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
}, },
"basis" : { "basis" : {
@ -70,20 +70,20 @@
}, },
"mo" : { "mo" : {
"type" : [ "char" , [ "32" ] ] "type" : [ "char" , [ "32" ] ]
, "num" : [ "int" , [ ] ] , "num" : [ "int" , [ ] ]
, "coef" : [ "float", [ "basis_num.mo_num" ] ] , "coef" : [ "float", [ "basis.shell_num", "mo.num" ] ]
, "class" : [ "char" , [ "mo_num", "32" ] ] , "class" : [ "char" , [ "mo.num", "32" ] ]
, "symmetry" : [ "char" , [ "mo_num", "32" ] ] , "symmetry" : [ "char" , [ "mo.num", "32" ] ]
, "occupation" : [ "float", [ "mo_num" ] ] , "occupation" : [ "float", [ "mo.num" ] ]
}, },
"mo_1e_int" : { "mo_1e_int" : {
"kinetic" : [ "float", [ "mo_num", "mo_num" ] ], "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
"potential" : [ "float", [ "mo_num", "mo_num" ] ], , "potential" : [ "float", [ "mo.num", "mo.num" ] ]
"ecp_local" : [ "float", [ "mo_num", "mo_num" ] ], , "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ]
"ecp_non_local" : [ "float", [ "mo_num", "mo_num" ] ], , "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ]
"core_hamiltonian" : [ "float", [ "mo_num", "mo_num" ] ] , "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
}, },
"mo_2e_int" : { "mo_2e_int" : {
@ -91,7 +91,7 @@
}, },
"rdm" : { "rdm" : {
"one_e" : [ "float", [ "mo.num", "mo.num" ] ], "one_e" : [ "float", [ "mo.num", "mo.num" ] ]
"two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] , "two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
} }
} }