PIM_qcf

Software Technical Information

Language
Fortran 90/95
Licence
MIT license (MIT)
Documentation Tool
Doxygen
Software Module Developed by
Momir Mališ

Purpose of Module

Module PIM_qcf is a library of quantum cross- and auto-correlation functions used for computation of quantum time-dependent correlation functions within the Phase Integration Method (PIM). Two auto-correlation functions are currently implemented, the quantum position-position point charge dipole moment correlation function, and the velocity-velocity point charge dipole moment correlation function, all in the Kubo representation of the correlation functions. The user can follow the two examples to construct his/her own quantum correlation function.

Applications of the module

This module has been used in the calculation of \text{CH}_{5}^{+} infrared spectrum in the gas phase as well as for the computation of infrared spectrum of small water molecule clusters and protonated water dimer system.

Compiling

A Fortran 90/95 compiler with MPI wrapper is required for successful compilation of the code. Although the correlation function subroutines are serial, the remaining code is parallelized so MPI wrappers have to be used. Quantum correlation subroutines within PIM_qcf modules are compiled by executing the command make in the ./source directory. The same make command generates a RunPIMqcf.exe executable for testing of the correlation functions.

Testing

For PIM_qcf 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. Tests and corresponding reference values are located in sub-directories ./tests/xxx, where xxx stands for oh, ch4, and ch5 systems. Before running the tests the code has to be properly compiled by running the make command in the ./source sub-directory:

cd tests

./test.sh

Tests can be executed automatically by running the command ./test.sh in the ./tests sub-directory for all three systems, or separately for each system by running the command ./test.sh within the corresponding sub-directory. All test are executed on one processor core. Due to small numerical discrepancies between generated outputs and reference values which can cause the tests to fail, the user is advised to manually examine the numerical differences between generated output and the corresponding reference values in case the tests fail.

Source Code Documentation

The source code documentation can be generated automatically in ./doc sub-directory, html and latex format, by executing the following command in the ./doc directory:

doxygen PIMqcf_doxygen_settings