TREX/trexio
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q-posev 2021-03-02 16:43:02 +01:00
parent cd7f5f53ed
commit 0f79754e9f
1 changed files with 13 additions and 13 deletions
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trex.json
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@ -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" ] ]
} }
} }