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https://github.com/aromanro/hartreefock
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
https://github.com/aromanro/hartreefock
atom computational-chemistry computational-physics eigen gaussian gdi-plus hartree-fock mfc molecule orbital physics quantum quantum-chemistry quantum-chemistry-programs quantum-mechanics self-constent-field
Last synced: 10 days ago
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A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
- Host: GitHub
- URL: https://github.com/aromanro/hartreefock
- Owner: aromanro
- License: gpl-3.0
- Created: 2016-09-18T21:08:37.000Z (over 8 years ago)
- Default Branch: master
- Last Pushed: 2024-07-26T11:38:56.000Z (6 months ago)
- Last Synced: 2025-01-23T12:07:09.419Z (10 days ago)
- Topics: atom, computational-chemistry, computational-physics, eigen, gaussian, gdi-plus, hartree-fock, mfc, molecule, orbital, physics, quantum, quantum-chemistry, quantum-chemistry-programs, quantum-mechanics, self-constent-field
- Language: C++
- Homepage: https://compphys.go.ro/the-hartree-fock-program/
- Size: 718 KB
- Stars: 55
- Watchers: 7
- Forks: 16
- Open Issues: 12
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# HartreeFock
A program implementing the Hartree–Fock/self-consistent field method (and more, see the README at the end)
[](https://app.codacy.com/gh/aromanro/HartreeFock?utm_source=github.com&utm_medium=referral&utm_content=aromanro/HartreeFock&utm_campaign=Badge_Grade_Settings)
[](https://www.codefactor.io/repository/github/aromanro/hartreefock)
Description is available here: http://compphys.go.ro/the-hartree-fock-program/
Some Hartree-Fock theory here: http://compphys.go.ro/the-hartree-fock-method/
Some things more general (Schrödinger equation, Born-Oppenheimer approximation, variational principle), here: http://compphys.go.ro/how-to-solve-a-quantum-many-body-problem/
### PROGRAM IN ACTION
[](https://youtu.be/tmCRJxOAIH8)
### HOW TO COMPUTE
Here are some things about usage:
Using the classes should be easy. Here is how to grab some atoms from the 'basis':
```c++
Systems::AtomWithShells H1, H2, O, N, C, He, Li, Ne, Ar;
for (auto &atom : basis.atoms)
{
if (atom.Z == 1) H1 = H2 = atom;
else if (atom.Z == 2) He = atom;
else if (atom.Z == 3) Li = atom;
else if (atom.Z == 8) O = atom;
else if (atom.Z == 6) C = atom;
else if (atom.Z == 7) N = atom;
else if (atom.Z == 10) Ne = atom;
else if (atom.Z == 18) Ar = atom;
}
```
Here is how to set the H2O molecule with the coordinates from the 'Mathematica Journal' (referenced in the code):
```c++
H1.position.X = H2.position.X = O.position.X = 0;
H1.position.Y = 1.43233673;
H1.position.Z = -0.96104039;
H2.position.Y = -1.43233673;
H2.position.Z = -0.96104039;
O.position.Y = 0;
O.position.Z = 0.24026010;
Systems::Molecule H2O;
H2O.atoms.push_back(H1);
H2O.atoms.push_back(H2);
H2O.atoms.push_back(O);
H2O.Init();
```
And here is how you calculate:
```c++
HartreeFock::RestrictedHartreeFock HartreeFockAlgorithm;
HartreeFockAlgorithm.alpha = 0.5;
HartreeFockAlgorithm.initGuess = 0;
HartreeFockAlgorithm.Init(&H2O);
double result = HartreeFockAlgorithm.Calculate();
```
You can do computation for a single atom, too, for now by putting it into a dummy molecule with a single atom in it. For example for He:
```c++
Systems::Molecule Heatom;
Heatom.atoms.push_back(He);
Heatom.Init();
```
### LATEST ADDITIONS
I added more basis sets, it's not limited to STO-nG.
While doing that, I found and fixed a bug in the integrals repository that manifested for orbitals having L > 1.
Now it seems to work fine.
Basis sets added:
- Split valence orbitals: 3-21G, 6-21G, 6-31G
- Besides 'split valence', polarization on heavy atoms: 6-31G*
- 'Split valence', polarization on heavy atoms and hydrogen and diffusion functions on heavy atoms: 6-31+G**
You may add more of them, the parsed format is nwchem.
### Tutorials from Crawford Group
Most of those are already implemented:
https://github.com/CrawfordGroup/ProgrammingProjects
Projects for MP2, DIIS, CCSD(T), CIS and TDHF/RPA are implemented.
DIIS and MP2 are implemented for both the restricted and unrestricted methods.
Projects 1 and 2 are not implemented here, maybe I'll add a python workbook for those in the python repository, 3 was already implemented obviously before finding this.
Project 7 is also not implemented, also 9 and 13.