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Currently, to construct the dynamical matrix one needs to assign orbitals to each atom to represent the spatial degrees of freedom. Here a simple example
```python
import sisl
c = sisl.Atom("C", …
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Dear TeNeS Developers,
1. I would like to run multiple jobs simultaneously in TeNeS, but I am encountering an issue where TeNeS only works when a single job is running. When I attempt to start a se…
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Dear Professor Zhong,
I want to get the total energy of my structure, so how do I do that? I see in line 314 of `class total_energy_and_atomic_forces(nn.Module) `in `outputs.py` : `return {'force…
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If I want to build a Hamiltonian from UHF I would do the following in pyscf + OpenFermion + FQE. This uses the `build_hamiltonian` function to translate the FermionOperator into an FQE Hamiltonian. …
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From a user perspective diagonal and diagonal_coulomb are not descriptive enough to differentiate what they should represent.
Also, It would be great to have simple examples of initializing GSO and…
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We should give the users the ability to generate random Hamiltonian (parameters), based on a given seed.
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### What is the expected behavior?
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### Feature details
Parallelization in the construction of Hamiltonians. Depending on the molecule this process can take a long time and if it can be parallelized it can mean a huge reduction in proc…
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Hello everyone,
When I use CASSCF (Openmolcas) or ADC(2) (Turbomole) as the electronic structure calculation method to conduct the dynamics, where can I find the SOC values and what unit they are? …
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It occurs to me the current setup of using TDVP has a major inefficiency: after calling the `tdvp` function on a given timestep, for the next timestep the exact same MPS that was returned is often reu…