Skip to content
The simple implementation of Hartree-Fock Method
C++ CMake
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
example
test
.gitignore
CMakeLists.txt add optimized flag in CMakeLists.txt Sep 25, 2017
README.md modified README about the dependencies Jul 3, 2017
basis_set.cpp
basis_set.hpp
common.hpp
default.hpp
gto.cpp modified the definition of the PrimitiveGTO::value() Jul 3, 2017
gto.hpp
gto_eval.cpp avoid returning value of Matrice when evaluating NAI and ERI Oct 2, 2017
gto_eval.hpp
hf.cpp
hf.hpp
math_helper.hpp
orbitals.cpp
orbitals.hpp
system.cpp enabled to generate basis function from the basis set, written in Gau… Sep 19, 2017
system.hpp

README.md

Simple Implementation of Hartree Fock method

A simple implementation of Hartree Fock Method (just for my learning!).

The implementation is based on the "Modern Quantum Chemistry" by Szabo and Ostland"

Since the molecular integrals are evaluated by the methods of Taketa, Huzinaga and Oohata, this program could calculate not only the S orbitals, but also P and D orbitals (but TOO SLOW!).

Build and Run

Requirements

  • cmake (build system)
  • boost (boost unit_test_framework is used for the test)
  • gsl (for special function)
  • Eigen (temlate library for the linear algebra)

Linux

Before running the CMake, expand the Eigen template library into the same directory.

cmake .
make 
make test

Other Environment

To Be Confirmed

Running

cd example
./run_rhf

References

  • Hartree Fock Methods:

    Szabo, Attila, and Neil S. Ostlund. "Modern quantum chemistry: introduction to advanced electronic theory." NY: McGraw-Hill (1989).

  • Molecular Integral

    Taketa, Hiroshi, Sigeru Huzinaga, and Kiyosi O-ohata. "Gaussian-Expansion Methods for Molecular Integrals." Journal of the Physical Society of Japan 21.11 (1966): 2313-2324.

You can’t perform that action at this time.