Spring is a software package designed to be a simple testbed for atomistic simulation methods - with particular emphasis on path integral molecular dynamics based methods.
The original focus of this software was to provide an implementation of the partially adiabatic centroid molecular dynamics method - where code simplicity and reusability (rather than efficiency) should take precedence in any design decisions.
The package contains a very rough (half finished) implementation of a lattice dynamics code, used to calculate the phonons of a material (through the method of finite displacements). This is known to contain bugs and should not be used.
The potentials contained in the potentials directory are suspected to be
incorrect and/or not integrated with the rest of the code.
Due to the current naming convention of modules, this code will not compile with Intel Fortran compilers (only tested and known to work with gfortran).
gfortran, LAPACK (OpenBLAS preferred), FFTW3
No documentation is currently provided. Please see inputs/input_keywords for a
list of valid keywords to the input file.
Please see inputs/dft_pes.in for an example input file.