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I am trying to solve a stiff system of 200 differential equations of type du=A*u+f(u). `sol = solve(prob)` runs fine as well as specifying any non-stiff solvers. However specifying `alg_hints=[:stiff]…
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Currently the integrals required in polarizable embedding models (PE and EFP) don't exploit any parallelization.
This should be fixed (by me) once Libint2 is in, because for larger systems, the compu…
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Hi, I am wondering how to keep the subspaces decoupled and also identical.
In other words, I want to keep two identical copy of RBM during optimization.
Initially I was thinking of using `edges` a…
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### Environment
- **Qiskit Terra version**: 0.36.0
- **Python version**: 3.8.8
- **Operating system**: Mac 11.6.5
### What is happening?
Computing a suzuki decomposition of a Hamiltonian for a …
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**Describe the bug**
I have been having fun playing with `xtb`, but I keep running into a problem for crystals. I raise it here as I have checked with the conda version on mac, the precompiled linux …
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There are a number of important molecular and scientific models that I would love to see implementations for in DeepChem. Implementations of any of these models would be a great contribution to DeepCh…
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**Describe the bug**
When `EnergyDensity` estimator is requested, the `heg_14_gamma` example seg. faults.
**To Reproduce**
Steps to reproduce the behavior:
1. add `EnergyDensity` estimator (and…
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While drawing a flux tunable two island transmon I was not able to implement correctly the shunt capacitance to ground of left and right island.
```python
graph = nx.MultiGraph()
graph.add_edge(1…
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Add functionality for reordering the vertices of a tensor network/graph to minimize the [graph bandwidth](https://en.wikipedia.org/wiki/Graph_bandwidth).
It appears that a popular algorithm for thi…
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**Describe the bug**
Geometry optimization for C(34)H(36) system with Ti atom introduced in it goes nuts using GFN2-xTB (6.3.3). Please see the attached xtb2.trj.xyz file. The same is also true for…