eljost / sympleintsLinks
Molecular integrals over Gaussian basis functions using sympy.
☆16Updated last year
Alternatives and similar repositories for sympleints
Users that are interested in sympleints are comparing it to the libraries listed below
Sorting:
- ☆15Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Donostia Natural Orbital Functional Software☆22Updated last week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Updated 2 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆22Updated 6 months ago
- Fast, hackable molecular integrals☆13Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- davidson iterative diagonalizer☆12Updated 4 years ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Finite element methods for electronic structure calculations on small systems☆41Updated 2 months ago
- Dyson equation solvers for Green's function methods☆11Updated 3 weeks ago
- Modular computation tool chain library☆20Updated 3 weeks ago
- ☆11Updated last year
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆27Updated 10 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Reference implementation of GW☆13Updated 6 years ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- Pseudopotential Studio☆20Updated 4 years ago
- GMTKN test sets in python☆11Updated 4 years ago
- ☆19Updated 3 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- Libint2 interface to Julia☆14Updated 5 years ago
- gammcor code☆11Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Reusable DFT Grids for the Masses☆19Updated 4 months ago