Commits

Commits on Mar 7, 2023

Corrected Adam and NAdam implementations
aromanro
committedMar 7, 2023

Commits on Feb 4, 2023

Added some gradient-descent derived methods that are useful in stochastic context (not that useful here, but I had to try them before implementing them in C++)
aromanro
committedFeb 4, 2023

Commits on Jul 29, 2022

Merge pull request #1 from codacy-badger/codacy-badge
aromanro
committedJul 29, 2022

Commits on Feb 23, 2021

Minor changes. Removed some comments, tried to improve the convergence for Ge atom
aromanro
committedFeb 23, 2021

Commits on Feb 21, 2021

Some slight improvements, located the reason for bad convergence for variable filling (preconditioned methods do not work so well)
aromanro
committedFeb 21, 2021

Commits on Feb 18, 2021

Commits on Feb 17, 2021

Added a function to create indices and some other minor changes. Replaced the Ge pseudopotential with the fourier transformed one from the assignment, to have comparable results (the zero of energy…
aromanro
committedFeb 17, 2021

Commits on Feb 16, 2021

Last assignment (minus the last part with variable fillings)
aromanro
committedFeb 16, 2021
Removed repeated 'in there' from README.md
aromanro
committedFeb 16, 2021

Commits on Feb 15, 2021

Commits on Feb 14, 2021

Better precision for charted states/energies
aromanro
committedFeb 14, 2021
First part of the third assignment added
aromanro
committedFeb 14, 2021

Commits on Feb 12, 2021

getgrad was wrong for dft, now it finds the correct solution
aromanro
committedFeb 12, 2021
Dft from second assignment is implemented, needs to be checked, though.
aromanro
committedFeb 12, 2021

Commits on Feb 11, 2021

Removed a 'transpose' call that does nothing
aromanro
committedFeb 11, 2021
Part of the second assignment
aromanro
committedFeb 11, 2021

Commits on Feb 9, 2021

Added dft notebook and script. Work in progress, now only Poisson eqn but hopefully more will follow
aromanro
committedFeb 9, 2021

Commits on Nov 10, 2020

Commits on Jun 11, 2020

I forgot to add show for the last chart
aromanro
committedJun 11, 2020

Commits on Jun 2, 2020

Minor changes to comments.
aromanro
committedJun 2, 2020

Commits on Apr 16, 2020

Replaced C/C++ style indexing for numpy arrays with tuples
aromanro
committedApr 16, 2020

Commits on Apr 6, 2020

Removed some comments that might be misleading
aromanro
committedApr 6, 2020

Commits on Apr 5, 2020

Added details in README.md
aromanro
committedApr 5, 2020
Minor changes in comments
aromanro
committedApr 5, 2020
Added exported python scripts (with minor changes)
aromanro
committedApr 5, 2020
Added code for nuclear molecular dynamics
aromanro
committedApr 5, 2020

Commits on Mar 30, 2020

Now Car-Parrinello works better. Only the electronic part for now
aromanro
committedMar 30, 2020
Minor changes
aromanro
committedMar 30, 2020

Commits on Mar 29, 2020

Simplified the code a little
aromanro
committedMar 29, 2020

Commits on Mar 26, 2020

Removed ";"s
aromanro
committedMar 26, 2020
Started to add code for nuclear motion in Car-Parrinello.ipynb. For now, boring stuff, not tested yet.
aromanro
committedMar 26, 2020

Commits on Mar 25, 2020

Removed some useless (now) initialization
aromanro
committedMar 25, 2020