This program has been written by Rémi Khatib. It calculates dipole moments and polarizability from atomic positions (.xyz file) It is based on on the DID model and served for the article: Khatib et al., J. Phys. Chem. C, 120, 18665, 2016
make
Key words in the makefile to read the Yuki's input and produce Yuki's output. If commented, you will have the readable version. If you uncomment it, you will have the Nagata's version.
YUKI='-D YUKI'
In the makefile, comment or uncomment the flag.
DEBUG='warning
make clean
make very_clean
make tag
The input files used for the article Khatib et al., J. Phys. Chem. C, 120, 18665, 2016 are listed and commented in the "__tests" directory.
There are 2 sets of input. Indeed, there is one with readable output (__tests/readable) and another one with a kind of output used by Yuki Nagata (__tests/yuki). There is linear relation ship between the 2 outputs of the dipole / polarizability (see the code for more details). The readable/yuki input differs by 1 line only but if the makefile is not the good one, you may have nothing. Moreover, one extra file is produced with the readble version in order to print the position of the center of mass. Please, refer to the makefile section (YUKI='-D YUKI')
For each set of input, there are 4 kind of input files One for each model. Please, refer to the article to have a precise description of the models.
In the __test directory can be found 2 extra files :
- 1to3_points_pol.ods (for libreoffice calc) where I describe how o go from a single point description to a triple point description.
- pos.xyz which is here just for the tests, since it 10 steps of an SPC/E dynamic.