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This is more of a long-term feature request. Sorry for rambling. TL;DR: dagger needs HMC.
The LMH algorithm works by sampling individual elementary stochastic events from their respective priors, t…
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With apologies for the vague title, there are some issues with the `compute_gradient` function. They're connected, so it's best to have a single topic for these:
1. Not all modules that support gra…
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The current [manual testing protocol](https://github.com/Becksteinlab/hop/wiki/Testing) contains a short (0.5 ns) trajectory of I-FABP. The rates that come out of running it through hop are not very b…
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I have defined a quantum circuit `circuit` using `chain` and want to run `expect'(ham, Yao.zero_state(nq) => circuit).` However, if I define my hamiltonian to be a `KronBlock` or a `Scale` object, by …
p-luo updated
2 weeks ago
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In #766 it came up that it might be useful to have a structure for term-wise quantities similar to what we have for the energies.
Let's start by what we want. From my point of view:
- It would be …
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Following issue #15
The functions require full documentation, unit-tests, exceptions handling, and to agree on the expected input/outputs of the functions.
This issue is opened to gather request…
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#### Summary:
The step size adaptation targets a suboptimal "acceptance statistic".
#### Description:
About two and half years ago issue #2789 pointed out a problem with the calculation of th…
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Hi,
I would like to do a Hamiltonian REMD with custom defined states, with each state specified by a torchForce object with a different global parameter. But I am having trouble creating a Compound…
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This might be a simple question. Why here we do not use the I_AO in symmetry orbital basis which has smaller dimension? Is it because there is no way to get symmetry orbital version of ERI tensor?
…
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Apparently sometimes the `randomMPS` function which takes an initial state vector is not meeting the requested linkdim value. This was reported for an input state which was a S=1/2 Neel state and a li…