This project is a solution to the mid-semester examination of course-P451, Advanced Solid State Physics, offered during Fall, 2017 in School of Physical Sciences, NISER, Bhubaneswar. This project, with continued improvement, seeks to develop a generalized routine for various implementations of Hartree-Fock like mean-field techniques.
This branch implements the averaged density Hartree-Fock method to find SCF corrections to a system with given potential and number of electrons.
The potential, its parameters and other constants are defined in configuration.hpp file. To change any fixed paramters, such as the number of electrons or the density of grid points etc., the corresponding variables can be modified within the configuration.hpp file.
The potential is defined in the double V (double x) function in the configuration.hpp file. Modify the definition as required, but do not add other arguments to the function. According to the nature of the potential, modify the upper limit, lower limit and the density of grid points in the configuration.hpp file.
Extra parameters, if needed in the definition of potential, can be declared in the configuration.hpp file. If these variables need to be used in the main program (e.g. if needed as an user input), then declare these variables as extern in common_globals.hpp.
Suppose you need an extra parameter A in the definition of potential, which has to be obtained from user input. Then declare double A in the beginning of configuration.hpp and add extern double A at the end of common_globals.hpp. Now you can use the variable A in the main() as a global variable without declaring it anymore.
To build the program compile using "g++ -std=c++14 -o HF hartree-fock.cpp configuration.hpp -llapack -llapacke".
- C++ (g++ -std=c++14)
- Eigen Library
- Lapack and Lapacke
Please download Eigen tarball from here . Follow the instruction manual from http://eigen.tuxfamily.org/dox/GettingStarted.html#title2 regarding installation of Eigen.
(TLDR for Linux and Mac users: download and extract the tar ball, then create a symlink in /usr/local/include to the "Eigen" folder.)