Cubic splines are used in pseudopotentials and the Coulomb potential evaluation
- Cubic Splines Basic.ipynb - Basics of cubic splines
- CubicSplineSolver.ipynb - Derivation and code generation of a cubic spline solver
- Code generation in QMCPACK: https://github.com/QMCPACK/qmcpack/blob/develop/src/Numerics/codegen/gen_cubic_spline_solver.py
- eqn_manip.py - Equation manipuation code to aid derivations
- codegen_extras.py - Helper code for code generation
Bsplines are used to represent periodic single particle orbitals and for Jastrow factors
- Explain_Bspline.ipynb - Basics of B-splines
- GaussianOrbitals.ipynb - Formulas and normalization
- gaussian_orbitals.py - Python code for evaluating values and derivatives
- read_qmcpack.py - Read basis set information in XML format from QMCPACK input files.
- MolecularOrbitals.ipynb - Combining the GTOs into molecular orbitals
- CuspCorrection.ipynb - Cusp correction to modify GTO-based molecular orbitals to satisfy the cusp condition
- PlaneWaves.ipynb - Read from the Quantum Espresso HDF format and evaluate
- read_pw.py - Standalone Python code to read and evaluate
- OrbitalRotation.ipynb - Orbital rotation mixes and optimizes molecular orbitals
- Pade_Jastrow.ipynb - Simplest form as a Padé approximant
- The section "Bspline for Jastrow" in Explain_Bspline.ipynb - Incorporate boundary conditions for two-body Jastrow.
- ThreeBodyJastrowPolynomial.ipynb - Three body polynomial (electron-electron-ion correlation) -
- gen_three_body.py - Generate Python or Julia code for three body polynomial of fixed order