psi4
HartreeFock
| psi4 | HartreeFock | |
|---|---|---|
| 2 | 15 | |
| 924 | 51 | |
| 1.5% | - | |
| 8.7 | 6.2 | |
| 5 days ago | 4 days ago | |
| C++ | C++ | |
| GNU Lesser General Public License v3.0 only | GNU General Public License v3.0 only |
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psi4
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Upgrading to Psi4 1.6 error
The Github issue on https can be found here: https://github.com/psi4/psi4/issues/2613
- Psi4: Open-Source Quantum Chemistry
HartreeFock
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Help making plot for experiment
For this one I used my own code that draws the chart: https://github.com/aromanro/HartreeFock
- Algoritm pentru verificare daca reshape este posibil fara copiere de date la array multidimensional
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GPT3 is a sad reality
Try to obtain this https://github.com/aromanro/HartreeFock from GPT3 and see what you really get out of it.
- Ce parere aveti despre Chat-GPT? Tocmai ce am creat un mic "shopping" website cu ajutorul lui:
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The connection between math and CS
I have some projects on that topic here: https://github.com/aromanro?tab=repositories since it's one of my hobbies. If I would have to point out one of them for the usage of maths, I could point out this one: https://github.com/aromanro/HartreeFock but there are plenty of other projects there that requires quite a bit of mathematics to understand and implement.
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Where does the math in quantum mechanics get "hard"?
Here is my implementation of that algorithm (together with some other stuff, like perturbation theory, coupled-cluster, configuration-interaction and so on): https://github.com/aromanro/HartreeFock
- Sa iau o pauza de la proiecte personale?
- Did I just understand Quantum Theory?
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What’s your favourite programming project that you’ve completed?
From the open source ones, probably this one: https://github.com/aromanro/HartreeFock It started 'small' then I extended it based on tutorials from here: https://github.com/CrawfordGroup/ProgrammingProjects (and not only).
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Proiecte
Cel mai complex proiect personal e asta: https://github.com/aromanro/HartreeFock
What are some alternatives?
xtb - Semiempirical Extended Tight-Binding Program Package
nwchem - NWChem: Open Source High-Performance Computational Chemistry
RayTracer - A ray tracing program
espresso - The ESPResSo package
matplotplusplus - Matplot++: A C++ Graphics Library for Data Visualization 📊🗾
BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
EventMolecularDynamics - A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying
openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
EmpiricalPseudopotential - Band structure computation using empirical pseudopotentials
root - The official repository for ROOT: analyzing, storing and visualizing big data, scientifically
cexprtk - cexprtk is a cython wrapper around "C++ Mathematical Expression Toolkit Library (ExprTk)". Using cexprtk a powerful mathematical expression engine can be incorporated into your python project.