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Hello, fairly new to using software like this and have a basic question (I hope). I am having some trouble determining the order of Slater determinants when generating a FCI hamiltonian. Note this is …
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Finding the `NBodyMatrixElement` between two (one-electron) Slater determinants costs on average 5 μs:
```
BenchmarkTools.Trial:
memory estimate: 5.67 KiB
allocs estimate: 92
------------…
jagot updated
5 years ago
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Currently the full precision build does not recompute the Slater determinants (blocks_between_recompute=0). Eventually this must go wrong, making this a dangerous default. We should have a much safer …
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Hi,
I am trying to follow the documentation for CISD: https://pyscf.org/pyscf_api_docs/pyscf.ci.html#module-pyscf.ci.cisd,
My understanding is that you first run a Hartree Fock method to get the…
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Similar to #321 , this issue exists to collect requests for additions or improvements to the QMCPACK manual and other documents. This issue page serves to collect requests for prioritization.
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In this [forum thread](https://tenpy.johannes-hauschild.de/viewtopic.php?p=1315#p1315), I explain how one can easily write an MPS for a single-particle wave function (in this particular case the W sta…
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Hi,
as expressed already in Issue #188, the continuum wavefunction is calculated up to a certain fraction of the Bohr Radius.
After that it remains at a constant value as in the attached image. …
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**Describe the bug**
When running the sum of 2 non-orthogonal Slater determinants using the `msd_fast` object (`MultiSlaterDetTableMethod`).
I get a 15x slow down compare to the single determinant r…
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A collection of issues and narrative saga related to orbital rotation.
### Related issues
See #3564 on getting the variational parameter indices correct (still not fixed). #2023 is vague (no re…
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# General proposal description:
A possible toy-problem is the generation of _Configuration State Functions_ (CSF's) from Slater-Determinants which are known from Quantum Chemistry. The former form…