Implementation of the vc-sqnm and sqnm optimization algorithms in C++, FORTRAN and Python.
The stabilized quasi Newton method (SQNM) is a fast and reliable optimization method that is well adapted to find local minima on the potential energy surface. When using the SQNM method please cite the initial SQNM paper.
This repository also contains an implementation of the variable cell shape SQNM method which optimizes also the lattice vectors of systems with periodic boundary conditions. When the vc-SQNM method is used please cite the vc-SQNM paper as well.