diff --git a/units.md b/units.md new file mode 100644 index 0000000..2efed6f --- /dev/null +++ b/units.md @@ -0,0 +1,50 @@ +## 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 + + 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:[...]