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Added Units for JSON schema #29

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50 changes: 50 additions & 0 deletions units.md
Original file line number Diff line number Diff line change
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## Units will be an array

units:["Hartree",1.0] # 1st entry: label of the unit for human reading. 2nd entry: Conversion constant to the default unit.

units:["eV", 0.036749]

units:["Bohr",1.0]

units:["Angstrom",1.8897]

units:["kcal/mol", 0.0015936]

units:["Angstrom/(atomic time)", 1.8897]

units:["cm-1", 2.1948e+05]

units:["THz", 6579.8]

units:["amu", 1822.89]

units:["seconds": 2.418884326509e-17]





## Defult units use unless specified

Default units use atomic units for everything
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Is it also useful to specify these in the schema itself?


distance: atomic units (bohrs)

velocity:bohrs/(au seconds)

forces: bohrs/(au seconds^2)

## Put the units close to quantities:

eg.
coords:{ units:["Bohr",2.2],
xyz:[...] }

total_enery:{value: 23,
units:[...]}

## If the "_" pointers are implemented then the units can be specified one level above follows

eg.
coords:{ xyz:[...]}
coords_units:[...]