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Add files for Mulliken tests in stdout-charges #15

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10 changes: 10 additions & 0 deletions tests/sisl/io/siesta/stdout-charges/README.md
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This folder contains a collection of output files with different charges (Mulliken, Hirshfeld, Voronoi), necessary for the testing of the charge parsing routines in the `stdoutSileSiesta` class.

The logic behind the naming convention of the files is,
`_md`: The charges are written at each molecular dynamics step
`_scf`: The charges are written at each SCF step
`_pol`: Spin polarized (colinear spin)
`_nc`: Non-colinear spin
`_soc`: Spin-orbit coupling

All tests were run with Siesta-5.0.0-beta1 (https://gitlab.com/siesta-project/siesta/-/releases/5.0.0-beta1) with pseudopotential files in the PSML format taken from the PseudoDojo (NC FR (ONCVPSP v0.4), PBE, standard).
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LatticeConstant 1.0 Ang
%block LatticeVectors
2.13000000 1.22975607 0.00000000
2.13000000 -1.22975607 0.00000000
0.00000000 0.00000000 14.20000000
%endblock LatticeVectors
NumberOfAtoms 2
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1 # 1: C
1.38000000 0.00000000 0.00000000 1 # 2: C
%endblock AtomicCoordinatesAndAtomicSpecies
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
MD.TypeOfRun cg
MD.Steps 2
WriteHirshfeldPop t
WriteVoronoiPop t
PartialChargesAtEveryGeometry t
#PartialChargesAtEverySCFStep t
WriteMullikenPop 1
Write.DMHS.History.NetCDF t
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