TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00
Code Issues Projects Releases Wiki Activity

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

Browse Source 
Change trex json
This commit is contained in:
Evgeny Posenitskiy 2021-03-02 16:54:38 +01:00 committed by GitHub
commit f0bc65555f
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 27 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

54
trex.json
View File

@ -9,8 +9,8 @@
},
"electron": {
"up_num" : [ "int", [] ],
"dn_num" : [ "int", [] ]
"up_num" : [ "int", [] ]
, "dn_num" : [ "int", [] ]
},
"nucleus": {
@ -22,18 +22,18 @@
},
"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" ] ]
"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "int" , [ "nucleus.num" ] ]
, "local_n" : [ "int" , [ "nucleus.num" ] ]
, "local_num_n_max" : [ "int" , [ ] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
, "non_local_num_n_max": [ "int" , [ ] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
},
"basis" : {
@ -70,20 +70,20 @@
},
"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" ] ]
"type" : [ "char" , [ "32" ] ]
, "num" : [ "int" , [ ] ]
, "coef" : [ "float", [ "basis.shell_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" ] ]
"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" : {
@ -91,7 +91,7 @@
},
"rdm" : {
"one_e" : [ "float", [ "mo.num", "mo.num" ] ],
"two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
"one_e" : [ "float", [ "mo.num", "mo.num" ] ]
, "two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
}
}