diff --git a/meta_info/nomad_meta_info/gulp.nomadmetainfo.json b/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
index 220ae846502b636b98909b6763aa23926b18e2c0..ed4fdc4f3dcd6c7ed4f28e57be6f4f1e21b51dae 100644
--- a/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
@@ -54,5 +54,11 @@
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_pbc",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "i",
+ "shape": []
}]
}
diff --git a/meta_info/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json b/meta_info/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json
index cb252a7a6b7754d035b0e966551c5dc46f7b9712..54e6a60e956556541c11fb1aaaa239ea75c609f3 100644
--- a/meta_info/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/siesta.autogenerated.nomadmetainfo.json
@@ -5,6 +5,15 @@
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [ {
+ "description": "siesta input variable \"%endblock\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_%endblock",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
"description": "siesta input variable \"Atom-Setup-Only\"",
"dtypeStr": "C",
"name": "x_siesta_input_Atom-Setup-Only",
@@ -31,6 +40,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"AtomLeftVcte\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_AtomLeftVcte",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"AtomRightVcte\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_AtomRightVcte",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"AtomicCoordinatesFormat\"",
"dtypeStr": "C",
@@ -58,6 +85,105 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"BuildSuperCell\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BuildSuperCell",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkLead\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkLead",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkTransport\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkTransport",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkTransvCellSize\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkTransvCellSize",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkTransvCellSizeX\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkTransvCellSizeX",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkTransvCellSizeY\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkTransvCellSizeY",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"BulkTransvCellSizeZ\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_BulkTransvCellSizeZ",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"CB.MaxKappa\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CB.MaxKappa",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"CB.WriteComplexBands\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CB.WriteComplexBands",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"CDFT\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CDFT",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"CDFT.MaxIter\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CDFT.MaxIter",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"COOP.Write\"",
"dtypeStr": "C",
@@ -67,6 +193,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"CalcIETS\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CalcIETS",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"CalcMPSH\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_CalcMPSH",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"ChangeKgridInMD\"",
"dtypeStr": "C",
@@ -292,6 +436,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"Delta\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_Delta",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"DeltaWorkfunction\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_DeltaWorkfunction",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"Diag.AllInOne\"",
"dtypeStr": "C",
@@ -356,450 +518,900 @@
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"DirectPhi\"",
+ "description": "siesta input variable \"DiagMemory\"",
"dtypeStr": "C",
- "name": "x_siesta_input_DirectPhi",
+ "name": "x_siesta_input_DiagMemory",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"ElectronicTemperature\"",
+ "description": "siesta input variable \"DiagScale\"",
"dtypeStr": "C",
- "name": "x_siesta_input_ElectronicTemperature",
+ "name": "x_siesta_input_DiagScale",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"FilterCutoff\"",
+ "description": "siesta input variable \"DirectPhi\"",
"dtypeStr": "C",
- "name": "x_siesta_input_FilterCutoff",
+ "name": "x_siesta_input_DirectPhi",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"FilterTol\"",
+ "description": "siesta input variable \"DivideAndConquer\"",
"dtypeStr": "C",
- "name": "x_siesta_input_FilterTol",
+ "name": "x_siesta_input_DivideAndConquer",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"FixAuxiliaryCell\"",
+ "description": "siesta input variable \"EM.AddRhoGate\"",
"dtypeStr": "C",
- "name": "x_siesta_input_FixAuxiliaryCell",
+ "name": "x_siesta_input_EM.AddRhoGate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"FixSpin\"",
+ "description": "siesta input variable \"EM.AddVgIsolatedLocalCharges\"",
"dtypeStr": "C",
- "name": "x_siesta_input_FixSpin",
+ "name": "x_siesta_input_EM.AddVgIsolatedLocalCharges",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"ForceAuxCell\"",
+ "description": "siesta input variable \"EM.COOPCalculate\"",
"dtypeStr": "C",
- "name": "x_siesta_input_ForceAuxCell",
+ "name": "x_siesta_input_EM.COOPCalculate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"HSetupOnly\"",
+ "description": "siesta input variable \"EM.COOPNumberOfBonds\"",
"dtypeStr": "C",
- "name": "x_siesta_input_HSetupOnly",
+ "name": "x_siesta_input_EM.COOPNumberOfBonds",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"Harris_functional\"",
+ "description": "siesta input variable \"EM.DebugRhoGate\"",
"dtypeStr": "C",
- "name": "x_siesta_input_Harris_functional",
+ "name": "x_siesta_input_EM.DebugRhoGate",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"KB.New.Reference.Orbitals\"",
+ "description": "siesta input variable \"EM.NetRhoGateCharge\"",
"dtypeStr": "C",
- "name": "x_siesta_input_KB.New.Reference.Orbitals",
+ "name": "x_siesta_input_EM.NetRhoGateCharge",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"KB.Rmax\"",
+ "description": "siesta input variable \"EM.PrintLimits\"",
"dtypeStr": "C",
- "name": "x_siesta_input_KB.Rmax",
+ "name": "x_siesta_input_EM.PrintLimits",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"LatticeConstant\"",
+ "description": "siesta input variable \"EM.RhoGateLxMax\"",
"dtypeStr": "C",
- "name": "x_siesta_input_LatticeConstant",
+ "name": "x_siesta_input_EM.RhoGateLxMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"LongOutput\"",
+ "description": "siesta input variable \"EM.RhoGateLxMin\"",
"dtypeStr": "C",
- "name": "x_siesta_input_LongOutput",
+ "name": "x_siesta_input_EM.RhoGateLxMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.AnnealOption\"",
+ "description": "siesta input variable \"EM.RhoGateLyMax\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.AnnealOption",
+ "name": "x_siesta_input_EM.RhoGateLyMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.BulkModulus\"",
+ "description": "siesta input variable \"EM.RhoGateLyMin\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.BulkModulus",
+ "name": "x_siesta_input_EM.RhoGateLyMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.FCDispl\"",
+ "description": "siesta input variable \"EM.RhoGateLzMax\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.FCDispl",
+ "name": "x_siesta_input_EM.RhoGateLzMax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.FCfirst\"",
+ "description": "siesta input variable \"EM.RhoGateLzMin\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.FCfirst",
+ "name": "x_siesta_input_EM.RhoGateLzMin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.FClast\"",
+ "description": "siesta input variable \"EM.TRCAddVCDFT\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.FClast",
+ "name": "x_siesta_input_EM.TRCAddVCDFT",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.FinalTimeStep\"",
+ "description": "siesta input variable \"EM.TimeReversal\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.FinalTimeStep",
+ "name": "x_siesta_input_EM.TimeReversal",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.FireQuench\"",
+ "description": "siesta input variable \"EM.Timings\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.FireQuench",
+ "name": "x_siesta_input_EM.Timings",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.InitialTemperature\"",
+ "description": "siesta input variable \"EM.addV\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.InitialTemperature",
+ "name": "x_siesta_input_EM.addV",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.InitialTimeStep\"",
+ "description": "siesta input variable \"EMPDOSKSO\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.InitialTimeStep",
+ "name": "x_siesta_input_EMPDOSKSO",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.LengthTimeStep\"",
+ "description": "siesta input variable \"EMTransport\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.LengthTimeStep",
+ "name": "x_siesta_input_EMTransport",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.MaxCGDispl\"",
+ "description": "siesta input variable \"ElectronicTemperature\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.MaxCGDispl",
+ "name": "x_siesta_input_ElectronicTemperature",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.MaxForceTol\"",
+ "description": "siesta input variable \"EnergLowestBound\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.MaxForceTol",
+ "name": "x_siesta_input_EnergLowestBound",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.MaxStressTol\"",
+ "description": "siesta input variable \"FilterCutoff\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.MaxStressTol",
+ "name": "x_siesta_input_FilterCutoff",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.NoseMass\"",
+ "description": "siesta input variable \"FilterTol\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.NoseMass",
+ "name": "x_siesta_input_FilterTol",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.NumCGsteps\"",
+ "description": "siesta input variable \"FinalTransmRange\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.NumCGsteps",
+ "name": "x_siesta_input_FinalTransmRange",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.ParrinelloRahmanMass\"",
+ "description": "siesta input variable \"FixAuxiliaryCell\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.ParrinelloRahmanMass",
+ "name": "x_siesta_input_FixAuxiliaryCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.Quench\"",
+ "description": "siesta input variable \"FixAuxillaryCell\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.Quench",
+ "name": "x_siesta_input_FixAuxillaryCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.RelaxCellOnly\"",
+ "description": "siesta input variable \"FixSpin\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.RelaxCellOnly",
+ "name": "x_siesta_input_FixSpin",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.RemoveIntraMolecularPressure\"",
+ "description": "siesta input variable \"ForceAuxCell\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.RemoveIntraMolecularPressure",
+ "name": "x_siesta_input_ForceAuxCell",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.TargetPressure\"",
+ "description": "siesta input variable \"FullRamp\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.TargetPressure",
+ "name": "x_siesta_input_FullRamp",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.TargetTemperature\"",
+ "description": "siesta input variable \"HSetupOnly\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.TargetTemperature",
+ "name": "x_siesta_input_HSetupOnly",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.TauRelax\"",
+ "description": "siesta input variable \"Harris_functional\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.TauRelax",
+ "name": "x_siesta_input_Harris_functional",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.TypeOfRun\"",
+ "description": "siesta input variable \"HartreeLeadsBottom\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.TypeOfRun",
+ "name": "x_siesta_input_HartreeLeadsBottom",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.UseSaveCG\"",
+ "description": "siesta input variable \"HartreeLeadsLeft\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.UseSaveCG",
+ "name": "x_siesta_input_HartreeLeadsLeft",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.UseSaveXV\"",
+ "description": "siesta input variable \"HartreeLeadsRight\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.UseSaveXV",
+ "name": "x_siesta_input_HartreeLeadsRight",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.UseSaveZM\"",
+ "description": "siesta input variable \"Ik_Select\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.UseSaveZM",
+ "name": "x_siesta_input_Ik_Select",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.UseStructFile\"",
+ "description": "siesta input variable \"InitTransmRange\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.UseStructFile",
+ "name": "x_siesta_input_InitTransmRange",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MD.VariableCell\"",
+ "description": "siesta input variable \"InitTransport\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MD.VariableCell",
+ "name": "x_siesta_input_InitTransport",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MM.Cutoff\"",
+ "description": "siesta input variable \"KB.New.Reference.Orbitals\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MM.Cutoff",
+ "name": "x_siesta_input_KB.New.Reference.Orbitals",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MM.UnitsDistance\"",
+ "description": "siesta input variable \"KB.Rmax\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MM.UnitsDistance",
+ "name": "x_siesta_input_KB.Rmax",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MM.UnitsEnergy\"",
+ "description": "siesta input variable \"LDAU.units\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MM.UnitsEnergy",
+ "name": "x_siesta_input_LDAU.units",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MaxBondDistance\"",
+ "description": "siesta input variable \"LDAUForces\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MaxBondDistance",
+ "name": "x_siesta_input_LDAUForces",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MaxSCFIterations\"",
+ "description": "siesta input variable \"LDAU_METHOD\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MaxSCFIterations",
+ "name": "x_siesta_input_LDAU_METHOD",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MeshCutoff\"",
+ "description": "siesta input variable \"LatticeConstant\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MeshCutoff",
+ "name": "x_siesta_input_LatticeConstant",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MeshSubDivisions\"",
+ "description": "siesta input variable \"LongOutput\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MeshSubDivisions",
+ "name": "x_siesta_input_LongOutput",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MinSCFIterations\"",
+ "description": "siesta input variable \"MD.AnnealOption\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MinSCFIterations",
+ "name": "x_siesta_input_MD.AnnealOption",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MixCharge\"",
+ "description": "siesta input variable \"MD.BulkModulus\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MixCharge",
+ "name": "x_siesta_input_MD.BulkModulus",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCAcousticSumRule\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCAcousticSumRule",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCAtomRestart\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCAtomRestart",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCAxisRestart\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCAxisRestart",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCDispl\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCDispl",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCEigenVectors\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCEigenVectors",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCIR\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCIR",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCRead\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCRead",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FCfirst\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FCfirst",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FClast\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FClast",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FinalTimeStep\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FinalTimeStep",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.FireQuench\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.FireQuench",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.InitialTemperature\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.InitialTemperature",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.InitialTimeStep\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.InitialTimeStep",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.LengthTimeStep\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.LengthTimeStep",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.MaxCGDispl\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.MaxCGDispl",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.MaxForceTol\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.MaxForceTol",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.MaxStressTol\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.MaxStressTol",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.NoseMass\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.NoseMass",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.NumCGsteps\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.NumCGsteps",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.NumNEBsteps\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.NumNEBsteps",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.ParrinelloRahmanMass\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.ParrinelloRahmanMass",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.Quench\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.Quench",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.RelaxCellOnly\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.RelaxCellOnly",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.RemoveIntraMolecularPressure\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.RemoveIntraMolecularPressure",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TRCSampling\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TRCSampling",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TRCSkip\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TRCSkip",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TargetPressure\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TargetPressure",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TargetTemperature\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TargetTemperature",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TauRelax\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TauRelax",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.Timing\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.Timing",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.TypeOfRun\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.TypeOfRun",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.UseSaveCG\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.UseSaveCG",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.UseSaveNEB\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.UseSaveNEB",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.UseSaveXV\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.UseSaveXV",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.UseSaveZM\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.UseSaveZM",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.UseStructFile\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.UseStructFile",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MD.VariableCell\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MD.VariableCell",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MM.Cutoff\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MM.Cutoff",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MM.UnitsDistance\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MM.UnitsDistance",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MM.UnitsEnergy\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MM.UnitsEnergy",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MPSHAtomFirst\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MPSHAtomFirst",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MPSHAtomLast\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MPSHAtomLast",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MPSHOrbFirst\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MPSHOrbFirst",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MPSHOrbLast\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MPSHOrbLast",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MaxBondDistance\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MaxBondDistance",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MaxSCFIterations\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MaxSCFIterations",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MeshCutoff\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MeshCutoff",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MeshSubDivisions\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MeshSubDivisions",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MinSCFIterations\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MinSCFIterations",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MixCharge\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MixCharge",
"repeats": false,
"shape": [],
"superNames": [
@@ -808,25 +1420,106 @@
}, {
"description": "siesta input variable \"MixHamiltonian\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MixHamiltonian",
+ "name": "x_siesta_input_MixHamiltonian",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MixedParallel\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MixedParallel",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MonitorForcesInSCF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MonitorForcesInSCF",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"MullikenInSCF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_MullikenInSCF",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MonitorForcesInSCF\"",
+ "description": "siesta input variable \"NC.OrbitalRotationEnd\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MonitorForcesInSCF",
+ "name": "x_siesta_input_NC.OrbitalRotationEnd",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"MullikenInSCF\"",
+ "description": "siesta input variable \"NC.OrbitalRotationStart\"",
"dtypeStr": "C",
- "name": "x_siesta_input_MullikenInSCF",
+ "name": "x_siesta_input_NC.OrbitalRotationStart",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NEB.SkipEdge\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NEB.SkipEdge",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NEnergReal\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NEnergReal",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NIVPoints\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NIVPoints",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NPoles\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NPoles",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NSlices\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NSlices",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NTransmPoints\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NTransmPoints",
"repeats": false,
"shape": [],
"superNames": [
@@ -850,6 +1543,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"NenergImCircle\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NenergImCircle",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NenergImLine\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NenergImLine",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"NetCharge\"",
"dtypeStr": "C",
@@ -868,6 +1579,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"NumSkipWriteDM\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NumSkipWriteDM",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"NumberLinearMix\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NumberLinearMix",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"NumberOfAtoms\"",
"dtypeStr": "C",
@@ -886,6 +1615,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"NumberOfSpecies\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_NumberOfSpecies",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"Number_of_species\"",
"dtypeStr": "C",
@@ -1174,6 +1912,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"PS.SIC\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_PS.SIC",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ParallelOverK\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ParallelOverK",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"PartialChargesAtEveryGeometry\"",
"dtypeStr": "C",
@@ -1192,6 +1948,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"PoissonMultigrid\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_PoissonMultigrid",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"Print_ldau\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_Print_ldau",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"ProcessorGridX\"",
"dtypeStr": "C",
@@ -1219,6 +1993,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"ProjectionInSCF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ProjectionInSCF",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ProjectionMethod\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ProjectionMethod",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"RcSpatial\"",
"dtypeStr": "C",
@@ -1237,6 +2029,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"ReadHamiltonian\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ReadHamiltonian",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ReadKPIN\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ReadKPIN",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"ReparametrizePseudos\"",
"dtypeStr": "C",
@@ -1264,6 +2074,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"RotateSpin.Phi\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_RotateSpin.Phi",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"RotateSpin.Theta\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_RotateSpin.Theta",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"SCF.LinearMixingAfterPulay\"",
"dtypeStr": "C",
@@ -1321,70 +2149,178 @@
}, {
"description": "siesta input variable \"SCF.Pulay.UseSVD\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.Pulay.UseSVD",
+ "name": "x_siesta_input_SCF.Pulay.UseSVD",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.PulayDmaxRegion\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.PulayDmaxRegion",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.PulayMinimumHistory\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.PulayMinimumHistory",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.Read.Charge.NetCDF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.Read.Charge.NetCDF",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.Read.Deformation.Charge.NetCDF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.Read.Deformation.Charge.NetCDF",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.Recompute-H-After-Scf\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.Recompute-H-After-Scf",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCF.Want.Variational.EKS\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCF.Want.Variational.EKS",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SCFMustConverge\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SCFMustConverge",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SIC.Flavour\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SIC.Flavour",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SIC.Lambda\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SIC.Lambda",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SIC.NoRelaxation\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SIC.NoRelaxation",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SIC.Npop\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SIC.Npop",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SIC.PopDMConv\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SIC.PopDMConv",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.PulayDmaxRegion\"",
+ "description": "siesta input variable \"SIC.PopKgridFactor\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.PulayDmaxRegion",
+ "name": "x_siesta_input_SIC.PopKgridFactor",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.PulayMinimumHistory\"",
+ "description": "siesta input variable \"SIC.PopSmatSparsity\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.PulayMinimumHistory",
+ "name": "x_siesta_input_SIC.PopSmatSparsity",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.Read.Charge.NetCDF\"",
+ "description": "siesta input variable \"SIC.ProjectionMode\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.Read.Charge.NetCDF",
+ "name": "x_siesta_input_SIC.ProjectionMode",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.Read.Deformation.Charge.NetCDF\"",
+ "description": "siesta input variable \"SIC.ProjectionType\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.Read.Deformation.Charge.NetCDF",
+ "name": "x_siesta_input_SIC.ProjectionType",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.Recompute-H-After-Scf\"",
+ "description": "siesta input variable \"SIC.Rot_Inv\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.Recompute-H-After-Scf",
+ "name": "x_siesta_input_SIC.Rot_Inv",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCF.Want.Variational.EKS\"",
+ "description": "siesta input variable \"STT.Calculation\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCF.Want.Variational.EKS",
+ "name": "x_siesta_input_STT.Calculation",
"repeats": false,
"shape": [],
"superNames": [
"x_siesta_input"
]
}, {
- "description": "siesta input variable \"SCFMustConverge\"",
+ "description": "siesta input variable \"STT.LinearResponse\"",
"dtypeStr": "C",
- "name": "x_siesta_input_SCFMustConverge",
+ "name": "x_siesta_input_STT.LinearResponse",
"repeats": false,
"shape": [],
"superNames": [
@@ -1489,6 +2425,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"Scissor.Operator\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_Scissor.Operator",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SetBulkTransvCell\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SetBulkTransvCell",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"Siesta2Wannier90.NumberOfBands\"",
"dtypeStr": "C",
@@ -1552,6 +2506,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"Sigma.DSigmaDE\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_Sigma.DSigmaDE",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SignatureRecords\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SignatureRecords",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"SimulateDoping\"",
"dtypeStr": "C",
@@ -1570,6 +2542,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"SkipLastIter\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SkipLastIter",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SlabDipoleCorrection\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SlabDipoleCorrection",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"SolutionMethod\"",
"dtypeStr": "C",
@@ -1579,6 +2569,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"SpinConfLeads\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SpinConfLeads",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"SpinOrbit\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_SpinOrbit",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"SpinPolarized\"",
"dtypeStr": "C",
@@ -1615,6 +2623,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"TimeReversal\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_TimeReversal",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"TimeReversalSymmetryForKpoints\"",
"dtypeStr": "C",
@@ -1624,6 +2641,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"TrCoefficients\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_TrCoefficients",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"TryMemoryIncrease\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_TryMemoryIncrease",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"UseDomainDecomposition\"",
"dtypeStr": "C",
@@ -1678,6 +2713,33 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"VFinal\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_VFinal",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"VGate\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_VGate",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"VInitial\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_VInitial",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"Vna.Filter\"",
"dtypeStr": "C",
@@ -1786,6 +2848,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"WriteDMT\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteDMT",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"WriteDenchar\"",
"dtypeStr": "C",
@@ -1795,6 +2866,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"WriteDiagdS\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteDiagdS",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"WriteEDM\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteEDM",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"WriteEigenvalues\"",
"dtypeStr": "C",
@@ -1813,6 +2902,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"WriteHSDeriv\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteHSDeriv",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"WriteHamiltonPop\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteHamiltonPop",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"WriteHirshfeldPop\"",
"dtypeStr": "C",
@@ -1876,6 +2983,42 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"WriteProjections\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteProjections",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"WriteSpinMulliken\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteSpinMulliken",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"WriteSpinSCF\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteSpinSCF",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"WriteVNA\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_WriteVNA",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"WriteVoronoiPop\"",
"dtypeStr": "C",
@@ -1921,6 +3064,24 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"ZBroadeningG\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZBroadeningG",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZLeftVcte\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZLeftVcte",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"ZM.CalcAllForces\"",
"dtypeStr": "C",
@@ -1984,6 +3145,60 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"ZRightVcte\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZRightVcte",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZVGateL\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZVGateL",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZVGateR\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZVGateR",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZeemanTermBx\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZeemanTermBx",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZeemanTermBy\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZeemanTermBy",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
+ }, {
+ "description": "siesta input variable \"ZeemanTermBz\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_ZeemanTermBz",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"alloc_report_level\"",
"dtypeStr": "C",
@@ -2002,6 +3217,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"blocksize\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_blocksize",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"compat-pre-v4-dynamics\"",
"dtypeStr": "C",
@@ -2011,6 +3235,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"fdf-debug\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_fdf-debug",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"kgrid_cutoff\"",
"dtypeStr": "C",
@@ -2020,6 +3253,15 @@
"superNames": [
"x_siesta_input"
]
+ }, {
+ "description": "siesta input variable \"processorY\"",
+ "dtypeStr": "C",
+ "name": "x_siesta_input_processorY",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_siesta_input"
+ ]
}, {
"description": "siesta input variable \"timer_report_threshold\"",
"dtypeStr": "C",
@@ -2069,6 +3311,13 @@
"description": "siesta input variables",
"kindStr": "type_abstract_document_content",
"name": "x_siesta_input",
+ "superNames": [
+ "x_siesta_section_input"
+ ]
+ }, {
+ "description": "input section",
+ "kindStr": "type_section",
+ "name": "x_siesta_section_input",
"superNames": [
"section_run"
]
diff --git a/meta_info/nomad_meta_info/siesta.nomadmetainfo.json b/meta_info/nomad_meta_info/siesta.nomadmetainfo.json
index 9b1b413a43bd54cc8868f97e8ca963518e815c51..31092d5fd82256acf043d8abfd5caf985a008d1b 100644
--- a/meta_info/nomad_meta_info/siesta.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/siesta.nomadmetainfo.json
@@ -30,18 +30,8 @@
"name": "x_siesta_xc_authors",
"shape": [],
"superNames": [
- "x_siesta_section_xc_authors"
+ "x_siesta_section_input"
]
- }, {
- "description": "XC authors section",
- "kindStr": "type_section",
- "name": "x_siesta_section_xc_authors",
- "superNames": [ "section_method" ]
- }, {
- "description": "input section",
- "kindStr": "type_section",
- "name": "x_siesta_section_input",
- "superNames": [ "section_run" ]
}, {
"description": "basis set type",
"dtypeStr": "C",
@@ -50,5 +40,29 @@
"superNames": [
"section_basis_set"
]
+ }, {
+ "description": "architecture",
+ "dtypeStr": "C",
+ "name": "x_siesta_arch",
+ "shape": [],
+ "superNames": [
+ "section_run"
+ ]
+ }, {
+ "description": "type of run as categorized by Siesta (optimization/md etc.)",
+ "dtypeStr": "C",
+ "name": "x_siesta_typeofrun",
+ "shape": [],
+ "superNames": [
+ "x_siesta_section_input"
+ ]
+ }, {
+ "description": "basis set type",
+ "dtypeStr": "C",
+ "name": "x_siesta_compilerflags",
+ "shape": [],
+ "superNames": [
+ "section_run"
+ ]
}]
}