Important

请访问 SegFault 该仓库 仅用于快速原型测试

Features

• closed-shell, spin-unpolarized Hartree-Fock calculation. Molecular integral engine is written in Fortran using Mcmurchie-Davidson algorithm and Rys qyadrature
• closed-shell, spin-unpolarized molecular DFT calculation. Hartree potential is computed via numerically solving Poisson equation (no ERI). SVWN5 functional only
• closed-shell, spin-unpolarized plane wave DFT calculation. More details see src/pw/src/README.md