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nomad-lab
parser-siesta
Commits
a83b3692
Commit
a83b3692
authored
Sep 10, 2016
by
Ask Hjorth Larsen
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list of input variables
parent
520d1f7e
Changes
2
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2 changed files
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237 additions
and
0 deletions
+237
-0
parser/parser-siesta/inputvars.py
parser/parser-siesta/inputvars.py
+231
-0
parser/parser-siesta/mkjson.py
parser/parser-siesta/mkjson.py
+6
-0
No files found.
parser/parser-siesta/inputvars.py
0 → 100644
View file @
a83b3692
inputvars
=
[
'Atom-Setup-Only'
,
'Atom.Debug.KB.Generation'
,
'AtomCoorFormatOut'
,
'AtomicCoordinatesFormat'
,
'BasisPressure'
,
'BornCharge'
,
'COOP.Write'
,
'ChangeKgridInMD'
,
'Compat-pre-v4-DM-H'
,
'DM.AllowExtrapolation'
,
'DM.AllowReuse'
,
'DM.EnergyTolerance'
,
'DM.FIRE.Mixing'
,
'DM.FormattedFiles'
,
'DM.FormattedInput'
,
'DM.FormattedOutput'
,
'DM.HarrisTolerance'
,
'DM.KickMixingWeight'
,
'DM.MixSCF1'
,
'DM.MixingWeight'
,
'DM.NormalizationTolerance'
,
'DM.NormalizeDuringSCF'
,
'DM.NumberBroyden'
,
'DM.NumberKick'
,
'DM.NumberPulay'
,
'DM.OccupancyTolerance'
,
'DM.Pulay.Avoid.First.After.Kick'
,
'DM.PulayOnFile'
,
'DM.RequireEnergyConvergence'
,
'DM.RequireHarrisConvergence'
,
'DM.Tolerance'
,
'DM.UseSaveDM'
,
'Diag.AllInOne'
,
'Diag.DivideAndConquer'
,
'Diag.Memory'
,
'Diag.NoExpert'
,
'Diag.ParallelOverK'
,
'Diag.PreRotate'
,
'Diag.Use2D'
,
'DirectPhi'
,
'ElectronicTemperature'
,
'FilterCutoff'
,
'FilterTol'
,
'FixAuxiliaryCell'
,
'FixSpin'
,
'ForceAuxCell'
,
'HSetupOnly'
,
'Harris_functional'
,
'KB.New.Reference.Orbitals'
,
'KB.Rmax'
,
'LatticeConstant'
,
'LongOutput'
,
'MD.AnnealOption'
,
'MD.BulkModulus'
,
'MD.FCDispl'
,
'MD.FCfirst'
,
'MD.FClast'
,
'MD.FinalTimeStep'
,
'MD.FireQuench'
,
'MD.InitialTemperature'
,
'MD.InitialTimeStep'
,
'MD.LengthTimeStep'
,
'MD.MaxCGDispl'
,
'MD.MaxForceTol'
,
'MD.MaxStressTol'
,
'MD.NoseMass'
,
'MD.NumCGsteps'
,
'MD.ParrinelloRahmanMass'
,
'MD.Quench'
,
'MD.RelaxCellOnly'
,
'MD.RemoveIntraMolecularPressure'
,
'MD.TargetPressure'
,
'MD.TargetTemperature'
,
'MD.TauRelax'
,
'MD.TypeOfRun'
,
'MD.UseSaveCG'
,
'MD.UseSaveXV'
,
'MD.UseSaveZM'
,
'MD.UseStructFile'
,
'MD.VariableCell'
,
'MM.Cutoff'
,
'MM.UnitsDistance'
,
'MM.UnitsEnergy'
,
'MaxBondDistance'
,
'MaxSCFIterations'
,
'MeshCutoff'
,
'MeshSubDivisions'
,
'MinSCFIterations'
,
'MixCharge'
,
'MixHamiltonian'
,
'MonitorForcesInSCF'
,
'MullikenInSCF'
,
'NaiveAuxiliaryCell'
,
'NeglNonOverlapInt'
,
'NetCharge'
,
'NonCollinearSpin'
,
'NumberOfAtoms'
,
'NumberOfEigenStates'
,
'Number_of_species'
,
'ON.ChemicalPotential'
,
'ON.ChemicalPotentialOrder'
,
'ON.ChemicalPotentialRc'
,
'ON.ChemicalPotentialTemperature'
,
'ON.ChemicalPotentialUse'
,
'ON.MaxNumIter'
,
'ON.UseSaveLWF'
,
'ON.eta'
,
'ON.eta_alpha'
,
'ON.eta_beta'
,
'ON.etol'
,
'ON.functional'
,
'OccupationFunction'
,
'On.RcLWF'
,
'OpticalCalculation'
,
'Optim.Broyden'
,
'Output-Structure-Only'
,
'PAO.BasisSize'
,
'PAO.BasisType'
,
'PAO.EnergyShift'
,
'PAO.Filter'
,
'PAO.FixSplitTable'
,
'PAO.Keep.Findp.Bug'
,
'PAO.NewSplitCode'
,
'PAO.OldStylePolorbs'
,
'PAO.SoftDefault'
,
'PAO.SoftInnerRadius'
,
'PAO.SoftPotential'
,
'PAO.SplitNorm'
,
'PAO.SplitNormH'
,
'PAO.SplitTailNorm'
,
'PartialChargesAtEveryGeometry'
,
'PartialChargesAtEveryScfStep'
,
'ProcessorGridX'
,
'ProcessorGridY'
,
'ProcessorGridZ'
,
'RcSpatial'
,
'ReInitialiseDM'
,
'ReparametrizePseudos'
,
'Restricted.Radial.Grid'
,
'Rmax.Radial.Grid'
,
'SCF.LinearMixingAfterPulay'
,
'SCF.MixAfterConvergence'
,
'SCF.MixingWeightAfterPulay'
,
'SCF.Pulay.Damping'
,
'SCF.Pulay.DebugSVD'
,
'SCF.Pulay.RcondSVD'
,
'SCF.Pulay.UseSVD'
,
'SCF.PulayDmaxRegion'
,
'SCF.PulayMinimumHistory'
,
'SCF.Read.Charge.NetCDF'
,
'SCF.Read.Deformation.Charge.NetCDF'
,
'SCF.Recompute-H-After-Scf'
,
'SCF.Want.Variational.EKS'
,
'SCFMustConverge'
,
'SaveBaderCharge'
,
'SaveDeltaRho'
,
'SaveElectrostaticPotential'
,
'SaveHS'
,
'SaveInitialChargeDensity'
,
'SaveIonicCharge'
,
'SaveNeutralAtomPotential'
,
'SaveRho'
,
'SaveRhoXC'
,
'SaveTotalCharge'
,
'SaveTotalPotential'
,
'Siesta2Wannier90.NumberOfBands'
,
'Siesta2Wannier90.NumberOfBandsDown'
,
'Siesta2Wannier90.NumberOfBandsUp'
,
'Siesta2Wannier90.WriteAmn'
,
'Siesta2Wannier90.WriteEig'
,
'Siesta2Wannier90.WriteMmn'
,
'Siesta2Wannier90.WriteUnk'
,
'SimulateDoping'
,
'SingleExcitation'
,
'SolutionMethod'
,
'SpinPolarized'
,
'SystemLabel'
,
'SystemName'
,
'TS.MixH'
,
'TimeReversalSymmetryForKpoints'
,
'UseDomainDecomposition'
,
'UseNewDiagk'
,
'UseSaveData'
,
'UseSpatialDecomposition'
,
'UseStructFile'
,
'UseTreeTimer'
,
'Vna.Filter'
,
'WarningMinimumAtomicDistance'
,
'WriteBands'
,
'WriteCoorCerius'
,
'WriteCoorInitial'
,
'WriteCoorStep'
,
'WriteCoorXmol'
,
'WriteDM'
,
'WriteDM.History.NetCDF'
,
'WriteDM.NetCDF'
,
'WriteDMHS.History.NetCDF'
,
'WriteDMHS.NetCDF'
,
'WriteDenchar'
,
'WriteEigenvalues'
,
'WriteForces'
,
'WriteHirshfeldPop'
,
'WriteIonPlotFiles'
,
'WriteKbands'
,
'WriteKpoints'
,
'WriteMDXmol'
,
'WriteMDhistory'
,
'WriteMullikenPop'
,
'WriteVoronoiPop'
,
'WriteWaveFunctions'
,
'XML.AbortOnErrors'
,
'XML.AbortOnWarnings'
,
'XML.Write'
,
'ZM.CalcAllForces'
,
'ZM.ForceTolAngle'
,
'ZM.ForceTolLength'
,
'ZM.MaxDisplAngle'
,
'ZM.MaxDisplLength'
,
'ZM.UnitsAngle'
,
'ZM.UnitsLength'
,
'alloc_report_level'
,
'alloc_report_threshold'
,
'compat-pre-v4-dynamics'
,
'kgrid_cutoff'
,
'timer_report_threshold'
,
'user-basis'
,
'user-basis-netcdf'
,
'xc.authors'
,
'xc.functional'
,
]
parser/parser-siesta/mkjson.py
View file @
a83b3692
...
...
@@ -35,6 +35,9 @@ json_section_template = """{
import
sys
fname
=
sys
.
argv
[
1
]
inputvars_fd
=
open
(
'inputvars.py'
,
'w'
)
print
(
'inputvars = ['
,
file
=
inputvars_fd
)
with
open
(
fname
)
as
fd
:
varnames
=
[]
for
line
in
fd
:
...
...
@@ -50,6 +53,7 @@ with open(fname) as fd:
jsontokens
=
[]
for
var
in
varnames
:
print
(
" '%s',"
%
var
,
file
=
inputvars_fd
)
json
=
json_template
%
dict
(
description
=
r
'siesta input variable \"%s\"'
%
var
,
name
=
'x_siesta_input_%s'
%
var
,
...
...
@@ -64,3 +68,5 @@ with open(fname) as fd:
txt
=
json_header
%
dict
(
parser
=
'siesta'
,
info
=
', '
.
join
(
jsontokens
))
print
(
txt
)
print
(
']'
,
file
=
inputvars_fd
)
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