computative / block
☆9Updated last year
Related projects ⓘ
Alternatives and complementary repositories for block
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆14Updated last month
- Open source stochastic quantum chemistry☆73Updated 2 weeks ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆44Updated last year
- ☆45Updated this week
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 2 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆28Updated 5 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆43Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆57Updated this week
- Plane wave density functional theory using Julia programming language☆116Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- A simple Hartree-Fock implementation in Julia☆13Updated 5 years ago
- interacting Dynamic Electrons Approach☆27Updated 3 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- Arbitrary order exchange-correlation functional derivatives using JAX.☆21Updated 4 years ago
- Files for QMC Workshop 2021☆56Updated 2 years ago
- python module for performing blocking analysis on data containing serial correlations☆40Updated 8 months ago
- A playground for Wannier functions☆32Updated last month
- ☆11Updated 2 months ago
- Code generator for simint vectorized integrals☆28Updated last year
- Simple path integral Monte Carlo☆9Updated 7 years ago
- A Wick theorem kernel written in C++ and interfaced with Python☆39Updated 2 months ago
- Libint2 interface to Julia☆13Updated 4 years ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Quantum Monte Carlo package, TurboRVB☆30Updated last week
- Clair (Clang Introspection and Reflection) tools. A set of clang tools developed for Flatiron/CCQ☆11Updated last week
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆20Updated 2 months ago
- Quantum Package : a programming environment for wave function methods☆71Updated 3 weeks ago