Computational Physics

A collection of computational physics simulations and implementations.

Contents

• hartree_fock/ - Hartree-Fock quantum chemistry calculations
• polymer_simulation/ - Polymer chain simulations
• velocity_analysis/ - Velocity field analysis tools
• wave_equation/ - Wave equation solvers

Setup

This project uses Nix for reproducible environments with GNU Fortran for compilation and Gnuplot for visualization.

Prerequisites

Install Nix (if not already installed):

curl --proto '=https' --tlsv1.2 -sSf -L https://install.determinate.systems/nix | sh -s -- install

Environment Setup

Option 1: Using nix shell

# Enter the development environment
nix develop

# Compile Fortran programs
gfortran -o program program.f90

# Generate plots with gnuplot
gnuplot plot.gp

Option 2: Using direnv (recommended)

# Install direnv if needed
sudo apt install direnv  # Ubuntu/Debian
# or: brew install direnv  # macOS

# Allow the project's .envrc
direnv allow

# The environment will be loaded automatically when entering the directory

Available Packages

The development environment includes:

• gfortran - GNU Fortran compiler for Fortran 90+ programs
• gnuplot - Scientific plotting and visualization
• lapack - Linear Algebra Package for numerical computations

Usage

1. Navigate to any module directory (e.g., hartree_fock/, polymer_simulation/)
2. Compile the Fortran source files using gfortran
3. Run the generated executables
4. Use gnuplot with the provided .gp files to generate visualizations