Module PotMod is a library of potential energy subroutines and interfaces to external potential energy calculation codes. It provides potential energies and corresponding gradients for included potentials or calls an external code to compute the required quantities. Currently, two subroutines are implemented within this module. A subroutine for the calculation of harmonic and Morse potential energies which requires a set of input parameters provided as an external file, and a subroutine containing the analytic ground state electronic energy for the system. [Jin]
The code should be compiled in the
./source sub-directory using a Fortran compiler.
Makefile is present for an automatic compilation.
Execute command ‘make’ in the
./source sub-directory to generate the
cd source make
For PotMod test purposes the
numdiff package is used for automatic comparison purposes and should be made
available before running the tests, otherwise the
diff command will be used automatically instead but the user
is warned that the test might fail due to numerical differences.
The user is advised to download and install
numdiff from here.
The module is accompanied by a corresponding Fortran 90 test subroutine and a reference output.
The reference output is located in sub-directory
The test can be executed automatically by running the script
cd tests ./test.sh
or manually by executing the compiled PotModRun.exe code within the sub-directory
../source/PotModRun.exe > out)
and comparing the output with the reference values in file
The source code is given at https://gitlab.e-cam2020.eu/Quantum-Dynamics/PIM/tree/PotMod.
harmonic_potential.f90 contains the subroutines for harmonic and Morse potential energy calculations, while
ch5_pes.f90 contains the subroutines for calculation of CH5+ potential energy.
PotMod.f90 controls and calls the included subroutines (
The remaining subroutines (
PotModRun.f90) are subroutines for
test purposes, where
GlobType.f90 contains the definition of derived types used by PotMod module.
The source code documentation is given at https://gitlab.e-cam2020.eu/Quantum-Dynamics/PIM/tree/PotMod/doc/.
The documentation files (html and latex format) are obtained by executing the
make command in the
cd doc make