Commit 93075bd1 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

exciting: fixing units, and preliminary dos

parent 0fe8dccb
...@@ -13,7 +13,7 @@ ...@@ -13,7 +13,7 @@
"superNames": [ "superNames": [
"section_system_description" "section_system_description"
], ],
"units": "m" "units": "m^-3"
}, { }, {
"description": "Core-electron kinetic energy", "description": "Core-electron kinetic energy",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -94,6 +94,27 @@ ...@@ -94,6 +94,27 @@
"section_single_configuration_calculation" "section_single_configuration_calculation"
], ],
"units": "J" "units": "J"
}, {
"description": "energy value for a dos point",
"dtypeStr": "f",
"name": "exciting_dos_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_value",
"exciting_section_dos"
],
"units": "J"
}, {
"description": "Density of states values",
"dtypeStr": "f",
"name": "exciting_dos_value",
"repeats": true,
"shape": [],
"superNames": [
"exciting_section_dos"
],
"units": "J^-1"
}, { }, {
"description": "Effective potential energy", "description": "Effective potential energy",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -259,6 +280,13 @@ ...@@ -259,6 +280,13 @@
"section_single_configuration_calculation" "section_single_configuration_calculation"
], ],
"units": "J" "units": "J"
}, {
"description": "dos values",
"kindStr": "type_section",
"name": "exciting_section_dos",
"superNames": [
"section_single_configuration_calculation"
]
}, { }, {
"description": "lattice vectors", "description": "lattice vectors",
"kindStr": "type_section", "kindStr": "type_section",
...@@ -273,7 +301,7 @@ ...@@ -273,7 +301,7 @@
"superNames": [ "superNames": [
"section_system_description" "section_system_description"
], ],
"units": "m" "units": "m^3"
}, { }, {
"description": "XC potential", "description": "XC potential",
"dtypeStr": "f", "dtypeStr": "f",
......
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