PES_Catecholate calculates the potential energy in full dimensional (33)
normal mode space. The normal modes are dimensionless. The output is in
wavenumber (cm^-1)
For any given grid, input file is to be generated in ./input_data folder.
Each line of input file for grid has to have 33 elements corresponding to 33
dimensionless normal mode displacements.
In this sample, the file used is ./input_data/catecholate_TS_IRC_grid.dat
that contains the points along the IRC path
For each grid, the code needs to be recompiled with the following changes:
1) In /include/PES_catecholate/constants.hpp ==>
Set
inline constexpr int N_pts = Ngrid
where Ngrid is the no. of grid points for which potential to be
calculated, i.e. number of lines in the grid input file.
2) In /src/constants.cpp ==>
a) Set
extern const std::string gridfile = "filename"
where filename.dat in the ./input_data folder corresponding to grid
locations. Note: extension .dat is automatically added.
b) Based on desired output type, following changes are to be made ==>
If the output energy is desired in binary format,
i) set the following =>
extern const std::string outputtype = "bin"
ii) also set
extern const std::string pot_savefile = "filename"
where filename.bin will be the output file. Note: extension .bin
is automatically added.
After running the executable, output will be saved in the
./output_data folder.
If ascii output is desired:
i) set the following
extern const std::string outputtype = "dat"
The potential values will be printed on screen and can be
redirected to an output file
ii) also comment out the following line
extern const std::string pot_savefile
make clean
make
make move
cd bin
./PES
Currently, the code will run for IRC path (80 points) and produce a binary output file of energies.
Please contact deba.bhat.90@gmail.com or debabratab@iisc.ac.in