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The newest version of QMCPACK is not support the multi-derterminant input file gernerated by Pyscf now. I would like to ask if this feature can be added in the next update
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Hi, I found that some times SOSCF results are not internally stable. Like this one for example:
macro= 16 E= -1171.43462197624 delta_E= 2.1746e-09 |g|= 3.90934e-05 1 KF 9 JK
macro= 17 E= -117…
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Molden files produced by Psi4 1.9.1 using `write_molden` method of (e.g. CASSCF) wavefunction with `use_natural = True` keyword parameter contain orbital occupations in place of orbital energies, see …
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Foreign-allocated wavefunctions currently rely on the `trivial-garbage:finalize` mechanism to free their memory when the corresponding QVM object is reclaimed. This is problematic for a number of reas…
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Right now Cirq does not allow such things as:
```python3
a = cirq.Z(q0) * cirq.Z(q0) + projector(0111011001)
a.expectation_from_wavefunction(a, ...)
```
One must manually write out the projecti…
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[jpmoutinho](https://github.com/jpmoutinho) [32 minutes ago](https://github.com/pasqal-io/qadence/pull/208#discussion_r1406407929)
Oh man those get a bit... verbose 😅. I would suggest mostly testing …
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When the wavefunction is computed in the water tutorial:
https://sisl.readthedocs.io/en/latest/tutorials/tutorial_siesta_1.html
It gives a warning of atoms not being in the unit cell and the wav…
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I was wondering if pyscf can currently do the following:
1. Generate a mixed wavefunction as a combination of a ground state (e.g S0) and excited state (e.g. S1) wavefunctions from the CI eigenvect…
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We should add some improved tutorials for the most common use cases, including plain-vanilla Richardson-Gaudin and the picket-fence Richardson-Gaudin model.
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H, wfn2 = psi4.hessian('b3lyp', return_wfn=True)
wfn2.to_file()
Traceback (most recent call last):
File "/root/.pycharm_helpers/pydev/pydevconsole.py", line 364, in runcode
coro = func()
…