How to compile and how to use example

vonDonnerstein / QuantumLab.jl

A workbench for Quantum Chemistry and Quantum Physics in Julia

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How to compile and how to use example #10

Closed erikkjellgren closed 4 years ago

erikkjellgren commented 6 years ago

Hi,

I would love to try compile and run the code (with the integrals written in Julia), but I cannot figure out how to do it. I think it might be because I am not very experienced with Julia. But an example in the README file on how to make the program run for an input molecule with an input basis set would be great.

vonDonnerstein commented 4 years ago

I just noticed: I had updated the README to include a mini-tutorial in commit 7bdfe3a but never closed this issue.

To use julia integrals instead of C++ integrals (which is the default) just modify that example as follows: julia> using QuantumLab julia> h2o = Geometry("test/h2o.xyz") julia> sto3g = BasisSet("sto-3g") julia> basis = computeBasis(sto3g,h2o) julia> evaluateSCF(basis,h2o,ZeroGuess,5)