Add guide for using GauXC from C and Fortran#23
Add guide for using GauXC from C and Fortran#23awvwgk wants to merge 10 commits intomicrosoft:mainfrom
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Some questions on the GauXC in C instructions
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Good point, now this all handled in GauXC since wavefunction91/GauXC#169 was merged. |
Since GauXC has MPI support I would like to highlight it as well. Also, it does impact the API for the runtime environment so it is something that can't be easily ignored. We are testing all examples with and without MPI to make sure they actually work correctly. |
I follow the naming used in GauXC: |
| ! Integrate exchange-correlation energy | ||
| vxc_s = gauxc_matrix_empty(status) | ||
| vxc_z = gauxc_matrix_empty(status) | ||
| call gauxc_eval_exc_vxc(status, integrator, p_s, p_z, model, exc, vxc_s, vxc_z) |
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my compiler complains it cannot find a matching argument pattern. Removing model fixed the problem in my case.
| call gauxc_eval_exc_vxc(status, integrator, p_s, p_z, model, exc, vxc_s, vxc_z) | |
| call gauxc_eval_exc_vxc(status, integrator, p_s, p_z, exc, vxc_s, vxc_z) |
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Model should be passed here to dispatch to Skala interface, if you can't find a missing interface you might not have Skala enabled in GauXC.
See wavefunction91/GauXC#172
See wavefunction91/GauXC#174
Preview at https://awvwgk.github.io/skala/gauxc/c-library.html and https://awvwgk.github.io/skala/gauxc/fortran-library.html