mortele/HartreeFock

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4
Rank 3,304,323 (Top 66 %)
Language
C++
Created about 8 years ago
Updated over 6 years ago

mortele/HartreeFock

mortele

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A complete Hartree-Fock framework employing Gaussian basis functions written from scratch in C++.

variational-monte-carlo-fys4411

Example class structure for use in FYS4411: Quantum mechanical systems at UiO.

FRUIT

Fortran unit test framework FRUIT. Mirror of sourceforge project, v3.4.3

FastExp

Implementation of a fast(-ish) approximate exponential function for negative powers, based on polynomial approximations of different orders. Inspired by https://www.researchgate.net/publication/272178514_Fast_Exponential_Computation_on_SIMD_Architectures.

variational-monte-carlo-fys3150

VMC-machinery for FYS3150 project 3+.

TFPotential

An artificial neural network framework written to allow training on multi dimensional potential energy surface data set, resulting from ab initio calculations at e.g. the Hartree-Fock level of theory.

Master

LaTeX source code for my master thesis.

MD

Simple molecular dynamics integrator written from scratch in C++.

EconAgentModel

Simple agent-interaction Monte Carlo simulation of wealth distribution in an economy. Inspired by https://www.sciencedirect.com/science/article/pii/S0378437104004327.

VMC

Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant and let the VMC scheme optimize only the Jastrow factor.