andreww / fox

A Fortran XML library
https://andreww.github.io/fox/
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The CML CompChem convention needs to handle complex numbers. #25

Open andreww opened 11 years ago

andreww commented 11 years ago

At present the CML CompChem convention does not say how to write out a complex number (or an array of complex numbers). FoX mostly follows the CMLComp convention and has a way of writing such numbers (with the fpx:complex as the datatype). However, we now have a way of telling FoX to try and produce CompChem and are debating how to represent complex numbers in this case. Once we know how to do this we should do so on either the NWchem branch or on master if that has been merged.