jjgoings / davidsonLinks
davidson iterative diagonalizer
☆12Updated 4 years ago
Alternatives and similar repositories for davidson
Users that are interested in davidson are comparing it to the libraries listed below
Sorting:
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- ☆11Updated last year
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆11Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last month
- Hartree-Fock Python☆20Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Updated 2 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated 2 weeks ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆59Updated 3 months ago
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆13Updated 2 months ago
- ☆30Updated 5 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 7 months ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆39Updated 3 weeks ago
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- Draft for my book about implementing density functional theory☆20Updated 9 months ago
- a python package for reduced density matrix techniques☆16Updated 5 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 2 months ago
- Reference implementation of GW☆13Updated 6 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 10 months ago
- Mathematica modules for electronic structure calculations☆36Updated 2 years ago
- Ab initio electronic structure beyond density function theory☆28Updated last month
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆35Updated last month
- Fast, hackable molecular integrals☆13Updated 2 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Updated 2 years ago