Valerii Chuiko
Valerii Chuiko
Apparently, there is an old website in the web: https://gbasis.readthedocs.io/en/latest/index.html @PaulWAyers @FarnazH can we somehow crush it? I think here is an instruction on how to do that https://groups.google.com/g/read-the-docs/c/xJyqg7QSX9Y
Autograd
Added automatic differentiation for the contraction. 1. The function to be used is `eval_nuc_deriv` that has the same API as `_eval_deriv_contractions`. 2. `eval_nuc_deriv` supports arbitrary order derivative with respect to...
Fix this link https://github.com/QC-Edu/IntroQM/blob/master/documents/Hatom.pdf https://qchem.qc-edu.org/OneElectronAtoms.html
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## Description Improve API and tests and code utilities of the existing Model Hamiltonian package. ## :books: Package Description and Impact In many cases, the true many-electron Hamiltonian is intractable...
We need to make sure that the following is working: - [x] Occupation based hamiltonians tutorial on the website - [x] Spin based hamiltonians tutorial on the website - [...
We need to implement the conversion of Hamiltonian from spatial orbital basis to spin-resolved basis. # Technical Details: The conversion rules for one-body terms are: - $h_{pq}^{αα} = h_{pq}^{ββ} =...
## Description Enhance the Model Hamiltonian package by implementing utilities for molecular Hamiltonians manipulation, transformation, and interfacing with quantum chemistry packages. ## :books: Package Description and Impact The Model Hamiltonian...
## :books: Package Description and Impact This project aims to enhance the Model Hamiltonian package by implementing a new spin representation system. The current implementation's limitations in handling certain spin...