The goal is to proving a robust optimizer for quantum chemical and semi-empirical method that is suitable for large and complex molecules.

The current version (2.0 beta) is under continuous development and no warranty for correctness can be given. It is a significant extension and re-write of the legacy version published in H. Kruse, J. Sponer PCCP, 2015,17, 1399-1410 that introduced the approach of restrained optimizations for biomolecules.

Standard way of building is using cmake:

cmake -H. -Bobjdir <flags>
cmake --build objdir

Available compiler flags are:

• -DBLAS=MKL/OpenBLAS/Generic Compiler can be set via $FC variable -DCmake_Fortran_COMPILER= flag or using one of the following flags
• -DGNU=ON (gfortran)
• -DINTEL=ON (ifort)
• -DPGI=ON (pgfortran)

One can help the BLAS/LAPACK autodetection setting the MATHROOT variable in the shell.

Alternatively, building via Makefile is still possible (see configs/Makefile.xxx for examples).

Execute xopt -h for command line options. Online documentation (unfinished): Check Manual.pdf for complimentary options.

getgrad.f90 contains most of the system calls which might need adaption to your work environment. Most system calls can also be set in $HOME/.xoptrc.

See also the online documentation.