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The issue only appears on AMD only. first bad commit 572a757fa78722fddeb9b651120607f8eee5d13f.
```
commit 572a757fa78722fddeb9b651120607f8eee5d13f (refs/bisect/bad)
Author: Alexandros Lamprineas
…
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```
---------------------------------------------------------------------------
Reading jastrow parameters from the file :: jastrow.start
------------------------------------------…
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**Describe the bug**
The integrated charge from the spin density is not correct when using the batched driver.
**To Reproduce**
An isolated Boron atom (N_up = 2, N_down = 1) was simulated in a la…
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### Expected behavior
When additional controls are applied (with `qml.ctrl`) to operations that already have controls, all qubits that are doing the controlling should be indicated as such in the dra…
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I am trying to find a relatively efficient way of calculating a lower bound of the ground state energy of a given molecule. I have found nothing implemented, but this article https://pubs.acs.org/doi/…
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### Expected behavior
Non-parametric operations have an adjoint method definition such as:
```python
def adjoint(self):
return SomeOperation(wires=self.wires).inv()
```
This definition *…
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This is a placeholder for one of the next big steps in the development process: an API to encapsulate the ME calculation in a single class. Let's call this a "ME engine" or "ME kernel launcher" for th…
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Hello dear Shankar.
Despite some good experience with JDFTx recently I ran into trouble with thread placement. I asked local sysadmins for help but after long time playing with diferent options we …
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I am encountering a problem when doing CCSD(T)/aug-cc-pvtz single point calculations with ghost atoms.
Here is an example input python script:
```
import psi4
geo = """
1 1
N …
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**Describe the bug**
Noticed that for the most recent version of develop, I get the following two unit test failures for the mixed precision (real and complex) builds:
10 - deterministic-unit_tes…