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Starting from the symbolic operator representation in OpenFermion, an interesting feature could be the explicit (sparse) matrix representation of the action of these operators on fermionic Fock spaces…
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The farming regtester shows spurious runtime failures at least since commit 5662ec2 or even earlier:
```
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
Job f…
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Carried forward from [forum](http://forum.psicode.org/t/fatal-error-wavefunction-unable-to-obtain-mo-coefficients/2204/12). Even with SOSCF, I'm not able to converge MgF at 3 Angstroms. Several of the…
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**Submitting author:** @twesterhout (Tom Westerhout)
**Repository:** https://github.com/twesterhout/lattice-symmetries
**Version:** v0.8.2
**Editor:** @jedbrown
**Reviewer:** @jeffhammond, @joselado
*…
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A worrisome email I received:
>Since the 3.0 update some observables in my calculations switched signs (the MC estimates).
>
>When calculating expectation values of an operator that is not symmet…
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Following our discussion, one of the asymmetries in the code is the state representation. We should provide an abstraction layer for the state and math/algebra operations.
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I was trying to use the quspin `user_basis` class for some exact diagonalization of some lattice gauge theories. I noticed that there is always a warning when trying to use the uint64 datatype for the…
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**example0.py find the eigenstates and energies of the XXZ chain.**
There are 3 modules for computing spin-1/2 basis
`basis = spin_basis_1d(L,pauli=False)`
`#basis = spin_basis_1d(L,pauli=False,Nu…
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GAPW (all-electron) OT CG runs for open-shell systems do not converge using the CP2K-internal TPSS implementation. On the other hand, the same runs converge with the corresponding libxc-TPSS routines.…