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### Description
I am experiencing hanging for jax versions newer than 0.4.31, as referenced in an earlier issue that I created and subsequently closed (https://github.com/jax-ml/jax/issues/24219). I …
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It is easy to define a two-atom state, for example:
```
state_p = pi.StateOne("Cs", 41, 0, 0.5, 0.5)
state_m = pi.StateOne("Cs", 40, 0, 0.5, 0.5)
state_pm = pi.StateTwo(state_p, state_m) # state…
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If we find fast algorithm (for `O(n^3)` time) for transforming matrix to Jordan form, we can use this to fast rank calculation, eigenvalues and eigenvectors finding, and other useful things.
http://…
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#### Overview:
For events with a large area and high resolution meshes, the number of eigenvectors can be large (>20,000). This creates very nice looking plots and may be the right thing to do, but …
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Hello,
I think there is a mistake in the calculations of eigenvector centrality in current implementation, the tempValues should be also normalized (divided by max) before the next iteration as don…
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Note that `eigh` is already taken care of.
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ref_xlist and mov_xlist have length = n_apolarpolar and they should have length = new_bsite.size(). when new_bsite.size() is very small (small bsite_cutoff), ref_xlist and mov_xlist must be having a …
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I was wondering if pyscf can currently do the following:
1. Generate a mixed wavefunction as a combination of a ground state (e.g S0) and excited state (e.g. S1) wavefunctions from the CI eigenvect…
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Hi!
First, your tool is awesome and I love it :) Thank you soooo much!
But I have a problem and I need help. I have called compartments using gc-oriented eigenvectors, and it happens that for some c…
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The argument I am confused by is called "sense". The Fortran description reads as follows:
SENSE (input) CHARACTER*1
* Determines which reciprocal condition numbers are computed.
* = 'N': None a…