NormalModeCartesianTransformation

c++ package for ring polymer coordinates transformation, between cartesian and normal mode coordinates.

The convention for the DFT matrix follows Eq.(18) in article "Efficient stochastic thermostatting of path integral molecular dynamics." JCP2010

Features:

• Implemented two algorithms:
  • Explicit matrix multiplication algorithm.
  • Fast Fourier Transform algorithm.

Usage:

• On how to use this code, see test.cpp.
• Consistency between two algorithms, see test_consistency.cpp.
• To compare the efficiency of the two algorithms, see test_benchmark.cpp.
• Note that: the FFT algorithm will start to win over explicit DFT matrix method after nbeads exceeds 40.

Dependency:

• FFTW3: FFT library
• Eigen3: Linear Algebra

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Shout out to these packages for inspirations:

• NQCDynamics.jl
• MAVARIC