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Hi,
I ran into a problem running ROHF calculations when loading form checkpointfiles, namely that they dont necessarily converge if the checkpointfile was generated using the newton solver. I have …
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We're trying to understand why we're getting states in the gap, and it would be helpful to get some sort of spatially and energy resolved information. One option, probably the simplest to code, would …
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I am trying to use https://qiskit.org/documentation/nature/stubs/qiskit_nature.second_q.transformers.ActiveSpaceTransformer.html to reduce a quantum chemistry problem for a more feasible computation.
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**Describe the bug**
If the highest orbital is occupied in a single bitstring (e.g. orbital 64) then we end up overflowing the signed int + throwing away the sign?
This results in a different occupa…
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[ 40%] Building CXX object CMakeFiles/hades_hbt.dir/src/hades_hbt.cc.o
/Users/mariastefaniak/Desktop/Work/femtoscopy_workshop/hades_hbt/software/src/hades_hbt.cc:147:18: error: no viable conversion f…
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Hi Jose!
I'm trying to write a simulation following the "Generic interacting fermionic Hamiltonian" example.
I notice the `fermionchain.Fermionic_Chain(n)` only take the number of sites as argum…
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### Expected behavior
The following executes correctly:
```python
import pennylane as qml
import numpy as np
import tensorflow as tf
dev = qml.device('default.qubit', wires=1, shots=10)
arr…
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With Jan when submitting a calculation using the basis `3-21` (which doesn't exist in TeraChem, it only has `3-21g`) the calculations fails because it can't open the `3-21` basis. The stdout is not co…
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@utf , there is still one other issue with the Lobster workflow. I have implemented this pre-convergence step of the WAVECAR. I have, however, the feeling that the speed-up is extremely small. I am no…
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Dear @sunqm
What are the prospects (if any) of using more symmetry than the Abelian D2h and C2v point groups for FCI on, say, linear molecules? If not for performance gains, then for distinguishin…