Fortran modules for conversion between Euler coordinates of two rigid rotor molecules and Euler coordinates of their isotopomers. Can be used to convert the Potential Energy Surface of the main isotopomer to rare isotopomers. See the comments in the source files for more detailed description.
isotopologue_coordinates_conversion.f90
is the main conversion module.
constants.f90
and lapack.f90
are auxiliary modules.
conversion_test.f90
is an example driver for the conversion module.
Compilation is straightforward, see compile.sh
for an example.