eljost / sympleints
Molecular integrals over Gaussian basis functions using sympy.
☆14Updated 6 months ago
Alternatives and similar repositories for sympleints:
Users that are interested in sympleints are comparing it to the libraries listed below
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- ☆14Updated 3 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- davidson iterative diagonalizer☆12Updated 3 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 10 months ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 8 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated 9 months ago
- Dyson equation solvers for electron propagator methods☆10Updated last week
- Fast, hackable molecular integrals☆12Updated last year
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- reinforcement learning configuration interaction☆9Updated 3 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆24Updated 2 months ago
- Libint2 interface to Julia☆13Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆14Updated last week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated 11 months ago
- gammcor code☆10Updated 2 months ago
- GMTKN test sets in python☆11Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated this week
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Reference implementation of GW☆13Updated 5 years ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- ☆11Updated 7 months ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- Pythonic electronic structure theory.☆16Updated last week
- ☆11Updated 3 weeks ago
- Reusable DFT Grids for the Masses☆16Updated last year