jjgoings / pade
do the Fourier transform using the method of Padé approximants
☆22Updated 6 months ago
Alternatives and similar repositories for pade:
Users that are interested in pade are comparing it to the libraries listed below
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- C++ and Python library for Polarizable Embedding☆22Updated 8 months ago
- davidson iterative diagonalizer☆12Updated 3 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- ☆58Updated 2 weeks ago
- Finite element methods for electronic structure calculations on small systems☆37Updated last week
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 8 months ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Updated last year
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- PySCF with auto-differentiation☆79Updated 3 weeks ago
- ☆14Updated last month
- Open source stochastic quantum chemistry☆74Updated 2 weeks ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last year
- Reusable DFT Grids for the Masses☆16Updated last year
- A modular electronic structure theory code☆21Updated 6 years ago
- A Python package for wave function-based quantum embedding☆34Updated last month
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆27Updated this week
- Coupled-cluster package written in Python.☆39Updated last week
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆36Updated 2 years ago
- Python library for real space quantum Monte Carlo☆87Updated this week
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 3 weeks ago
- Molecular and crystal electromagnetic properties☆18Updated 4 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆90Updated this week
- ☆51Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated last month