pyscf/mpi4pyscf

Stars
33
Rank 783,877 (Top 16 %)
Language
Python
License
GNU General Publi...
Created over 8 years ago
Updated 6 months ago

pyscf/mpi4pyscf

pyscf

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

MPI parallelization for PySCF

pyscf

Python module for quantum chemistry

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core

pyscf.github.io

PySCF website and documentation

properties

Molecular and crystal electromagnetic properties

dftd3

DFT-D3 interface

dmrgscf

DMRG and DMRGSCF

pyscfcli

PySCF cli tools

semiempirical

Semi-empirical methods for PySCF

shciscf

An interface to SHCI program Dice developed by Sharma group

naive-hci

A naive implementation of heat-bath selected CI

pyscf-tblis

A wrapper to call TBLIS functions

fciqmc

An interface to run FCIQMC program NECI developed by Booth group

nao

Numerical atomic orbital based methods

icmpspt

MPS perturbation

pyscf.github.io-v1

qsdopt

extension-template

Template to create pyscf extensions

spark4pyscf

Parallelize pyscf with pyspark

pyscf-build-deps

Dependent binaries for building PySCF pacakge

mbd

Many-Body van der Waals Interactions

cornell-shci

An interface to the SHCI program developed by Umrigar group at Cornell

doci

Doubly occupied configuration interaction

rt