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This issue is to discuss how to progress with the ability to handle temperature dependence in OpenMC. I spent many days debating and tinkering with code to see what would be most minimally invasive. …
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For example, with two atoms (Rb, n=43, l=2 ,j=3/2,m=1/2) interacting with each other at R=10um and B=0 gauss, I can export the matlab data given by the problem, then I succeed in calculating the bloc…
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Not used since long time, not sure it is in the test suite, superseded by DYNK.
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Hi,
Willing to implement Slepian et al. 2017 (arXiv: 1709.10150v1)'s anisotropic 3pt correlation function, I started from your code.
I noticed two things:
- In the line threeptcf.py#L101, zeta[l,…
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I recently updated to the latest version of develop and ran into an issue building on INL's Falcon supercomputer. In particular, the issue only occurs when building with OpenMP. When I try to configur…
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## Issue:
RF multipoles (such as crab cavities) work on dpsv = deltaP/P0 = delta, RF cavities work on ejf = total energy
## Why is this a problem:
There is a pile of auxiliary variables for the ener…
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Hi,
I'm trying to compile the QUIP and QUIPPY code with GAP. the fortran build with intel fortran and icc was OK, as i can use the compiled quip binary to calculate descriptors for molecular struc…
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Hi, any idea how to get rid of the error of mytd.analyze()?
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python 00-simple_tddft.py
converged SCF energy = -100.351093…
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While we're on a mass issue-creation spree this morning, I thought I might as well add one more -- creation of an HDF5 library for continuous-energy data. As everyone knows, we currently rely on ACE-f…
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I would like to implement a faster way to do ESP fits than what is found here:
https://github.com/psi4/psi4numpy/tree/master/One-Electron-Property/Restrained-Electrostatic-Potential
The solution a…