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Hey,
I was wondering whether there is a physical reason, why the tight-binding and especially hamilton matrix interfaces only consider orthogonal basis sets. If not do, you believe, that the change…
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In an effort to understand the underlying math, I tried to play around with the test file included. I wanted to test the fftl routine by computing the Fourier sine transform using fftl by giving it a …
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**Is your feature request related to a problem? Please describe.**
In order to use formula (9.71) one need an orthonormal basis not just an orthogonal basis.
So, the last 2 sentences of page 314 are…
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The sentence "This follows because the columns of Q are orthonormal" seems out of place and unnecessary. The equation shown is just another way to understand Q^T * A * Q = H, where Q, A, and H can be …
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@Lschoon is working on a rewrite of DMRG. Discussions here
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**Describe the mistake**
lines:
2308 vectors -> values
2381 Mentioned theorem only brings up orthogonality not orthonormality
2408 or A -> of A
equations:
4.70 should have D instead of A on…
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## Objectives
1. Understand the importance of the wavelet coefficients in the quality of the reconstructions after the temporal synthesis.
2. Know how to incorporate this information into a video co…
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I believe this race affects at least these tests:
- `QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp`
- `QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp`
- `QS/regtest-gpw-7/si8_broy_kry_r.inp`
…
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`GenericPGReductor` is introduced in #464. In particular, we should look at the `product` and `biorthogonal_product` arguments.
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On symm/addons.py on line 196, the function symmetrize_space attempts to make sure that the provided orbitals are orthonormal:
`assert(numpy.allclose(numpy.dot(mo.T.conj(), s_mo), numpy.eye(nmo)))`…