Commit e9a6d993 authored by Honghui Shang's avatar Honghui Shang
Browse files

OUPUT is done for dmol3

parent 0cef12e8
......@@ -451,6 +451,108 @@
"superNames": [
"section_method"
]
},
{
"description": "dmol3 binding energy at every SCF",
"dtypeStr": "f",
"name": "dmol3_binding_energy_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
},
{
"description": "dmol3 convergence at every SCF",
"dtypeStr": "f",
"name": "dmol3_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
},
{
"description": "dmol3 time at every SCF",
"dtypeStr": "f",
"name": "dmol3_time_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
},
{
"description": "dmol3 iteration number at every SCF",
"dtypeStr": "i",
"name": "dmol3_number_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
},
{
"description": "Single eigenvalue",
"dtypeStr": "f",
"name": "dmol3_eigenvalue_eigenvalue",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
],
"units": "J"
},
{
"description": "Occupation of single eigenfunction",
"dtypeStr": "f",
"name": "dmol3_eigenvalue_occupation",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
},
{
"description": "Single total energy ",
"dtypeStr": "f",
"name": "dmol3_total_energy",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
},
{
"description": "Hirshfeld Population Analysis",
"dtypeStr": "f",
"name": "dmol3_hirshfeld_population",
"shape": [],
"superNames": [
"section_system_description"
]
},
{
"description": "Mulliken Population Analysis",
"dtypeStr": "f",
"name": "dmol3_mulliken_population",
"shape": [],
"superNames": [
"section_system_description"
]
}
]
......
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