Commit e5ddc212 authored by Honghui Shang's avatar Honghui Shang
Browse files

add section_single_configuration_calculation in dmol3

parent 7771f697
......@@ -183,8 +183,9 @@
"dtypeStr": "f",
"name": "dmol3_mulliken_population",
"shape": [],
"repeats": true,
"superNames": [
"section_system_description"
"dmol3_section_mulliken_population"
]
}, {
"description": "dmol3 Nuclear_EFG",
......@@ -417,6 +418,13 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Mulliken Population Analysis Section",
"kindStr": "type_section",
"name": "dmol3_section_mulliken_population",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "dmol3 spin polarization",
"dtypeStr": "C",
......@@ -449,15 +457,5 @@
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Single total energy ",
"dtypeStr": "f",
"name": "dmol3_total_energy",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
}]
}]
}
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