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Dear developers,
Is there any plan to set wavefunction (orbital coef. from an old calculation) as an initial guess for the new one?
E.g. a customed geometry optimization/MD would need the wavefuncti…
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This example has 4 electrons in 8 orbitals. Why is it trying to allocate a 64 GB array?
```python
import fqe
from openfermion import FermionOperator, hermitian_conjugated
op = FermionOperator(…
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Hello,
I am opening this issue on the TREXIO-tools GitHub, but please be aware that I may not be certain whether the issue lies with TREXIO-tools, qp2, or myself (last one is the most probable :) …
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**Describe the bug**
QMCPACK produces spin-asymmetric results (as seen in the self-healing estimator) from a spin-symmetric wavefunction.
The system is AFM CoO (4 atom cell). A multideterminant…
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Designing a **magical college layout** using the Wave Function Collapse (WFC) algorithm introduces complexity beyond simple tiled patterns. This layout must integrate distinct spaces with specific adj…
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### Describe the new feature:
The actual fanpy.tools.satisfies_conditions function cannot correctly assign valid spins and seniorities for SDs in extended-hierarchy CI wavefunctions.****
### How wou…
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The quantum resource estimation pipeline being developed right now just uses a nominal double factorization threshold of 1 mH. To make our resource estimates more defensible, it would be good to choos…
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- Add PBE, PBE0 diatomics using local orbitals (or plane wave w/ high energy cutoff and wavefunction init)
- wB97M-V (?)
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Hello,
I have performed a CASCI calculation using:
```
casci = mcscf.casci_symm.CASCI(rhf, norb, nelec)
casci.fcisolver = selected_ci_spin0_symm.SelectedCI(rhf)
```
which resulted in ~300 …
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**Describe the bug**
We generate a multideterminant wavefunction by GAMESS for N2 molucular, the optimization progress is successful, However, when we do DMC calculation, the energy of DMC is drop a…