This project is a C++ implementation of self-consistent field (SCF) calculations from scratch for educational purpose. Within this package we can directly see how the density matrix is initialize and converged. The evolution of electron density at each step of SCF is calculated and visualized.
The current version of the project includes the following features:
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SCF Convergence: Iterative self-consistent field (SCF) calculations with convergence criteria. Different initialization of Density Matrix (D_m)
- random initialized
- initialize at zero
- use core Hamiltonian as initial guess of Fock Matrix
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MP2 perturbation energy: transform AO basis to MO basis and compute MP2 energy.
The project is actively being developed, and the following features are planned for implementation:
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Geometry Optimization
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Density Functional Theory (DFT)
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Parallelization
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Improved Input/Output
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Documentation
To build and run the project, follow these steps:
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Clone the repository:
git clone [email protected]:chuhong-wang/Hartree-Fork.git cd Hartree-Fork
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build the project: mkdir build cd build cmake .. make
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Run an example TODO