Commit 8779be6b authored by Martina Stella's avatar Martina Stella
Browse files

adding new metainfo

parent f071278f
......@@ -645,8 +645,7 @@
],
"superNames": [
"x_onetep_section_population_analysis"
]
]
}, {
"description": "Mulliken_total_contribution",
"dtypeStr": "f",
......@@ -675,7 +674,7 @@
"superNames": [
"x_onetep_section_population_analysis"
]
}, {
}, {
"description": "Mulliken_spin",
"dtypeStr": "f",
"name": "x_onetep_spin_store",
......@@ -691,7 +690,7 @@
"superNames": [
"x_onetep_section_population_analysis"
]
}, {
}, {
"description": "Mulliken_charges",
"dtypeStr": "f",
"name": "x_onetep_mulliken_charge",
......@@ -1531,6 +1530,94 @@
"superNames": [
"x_onetep_section_tddft"
]
}, {
"description": "Pseudopotential",
"dtypeStr": "f",
"name": "x_onetep_pseudo_local",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Pseudopotential",
"dtypeStr": "f",
"name": "x_onetep_pseudo_non_local",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "RMS Gradient",
"dtypeStr": "f",
"name": "x_onetep_scf_rms_gradient",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "RMS Gradient",
"dtypeStr": "f",
"name": "x_onetep_final_rms_gradient",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "NGWF iterations",
"dtypeStr": "i",
"name": "x_onetep_n_ngwf_iterations",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "number_of_atoms",
"dtypeStr": "i",
"name": "x_onetep_number_of_atoms",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "number_of_ngwf",
"dtypeStr": "i",
"name": "x_onetep_number_of_ngwf",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "number_of_proj",
"dtypeStr": "i",
"name": "x_onetep_number_of_projectors",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "integrated density",
"dtypeStr": "f",
"name": "x_onetep_integrated_density",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Dispersion correction to the final SCF energy",
"dtypeStr": "f",
"name": "x_onetep_dispersion_correction",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Ewald",
"dtypeStr": "f",
"name": "x_onetep_ewald_correction",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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