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This issue is opened to discuss the different methods used for diameter measurements between ADS and other users protocols.
In ADS, the calculation of the diameter is based on the axon area of the …
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As pointed out by @fate1997 (via e-mail), the electron density normalization is incorrect:
https://gitlab.tue.nl/ifilot/pydft/-/blob/master/pydft/moleculargrid.py?ref_type=heads#L98
Rather than mu…
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The integral of the ELF data should give a (material dependent) constant.
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Hi @sunqm and others!
I have a question which perhaps has a simple answer.
I have noticed that in this file: https://github.com/pyscf/pyscf/blob/master/examples/fci/35-transition_density_matrix…
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It seems like our loss is jumping to significant values only for some particular instances. We do not have any proper normalization of our data right now, so I think that might be the problem.
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Currently, when using psi4, the only way I have been able to retrieve 3D coordinates of the orbitals is by writing the information to a cube file, then immediately reading it back. This is fine for a …
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In this measurement we need to add the following:
- absorptance:
- A = 1 - T - R
- bandgap: from the inflection point of the absorptance
- absorption_coefficient: if the thickness (_d_) is a…
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A few MPI barriers are used in the refactored IPE code.
We should discuss whether such barriers are required or could be eliminated since they affect runtime performance.
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Find a way to add an absorbing potential around the boundaries, so ripples bouncing around do not disturb the interesting part of the simulation.
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A recent [forum issue](http://forum.psicode.org/t/fatal-error-wavefunction-unable-to-obtain-mo-coefficients/2204/14) about obtaining dipoles has been complicated by the question of what the name of th…