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/GenericCompiler can be set via$FCvariable-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.