Hartree Fock Method

Computes the Hartree Fock energy for CUO2 using model parameters.

Table of Contents:

1. Basics

2. System Description

3. Versions

Git Directory at origin:

/Users/pcs/Documents/LSCO --> Note: Do not change this

Working Directory:

Current: /home/niladri/HF_Ara/TEST/VERSION/JH0.0

Basics

Running this code need ARMADILLO. Make sure to install ARMADILLO package in your system.

To compile:

First load module.sh

g++ -O2 -g -Wall -o hf main.cpp lattice.h matrix.cpp -fopenmp -I/opt/blas+lapack/3.8.0/gcc-4.8.5/include -L/opt/blas+lapack/3.8.0/gcc-4.8.5/lib -llapack -lblas -I/opt/armadillo/9.200.7/gcc-4.8.5/include -L/opt/armadillo/9.200.7/gcc-4.8.5/lib64 -I/opt/intel/2017up1/compilers_and_libraries_2017.1.132/linux/mkl/include

Run:

example of sample run:

./hf <U> <H>

where U is the electron correlation and H is external magnetic field.

Plotting:

Python scripts for plotting are added.

v1.00

OPENMP version added.