pyscf/pyscf-forge

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

Language: Python - Size: 701 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 35 - Forks: 32

pyscf/pyscf

Python module for quantum chemistry

Language: Python - Size: 82 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 1,343 - Forks: 619

pyscf/gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

Language: Cuda - Size: 8.74 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 194 - Forks: 35

pyscf/pyscf.github.io

PySCF website and documentation

Language: TeX - Size: 52.7 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 28 - Forks: 64

pyscf/cornell-shci

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

Language: Python - Size: 22.5 KB - Last synced at: 18 days ago - Pushed at: about 3 years ago - Stars: 2 - Forks: 3

pyscf/shciscf

An interface to SHCI program Dice developed by Sharma group

Language: Python - Size: 207 KB - Last synced at: 12 days ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 11

pyscf/semiempirical

Semi-empirical methods for PySCF

Language: Python - Size: 33.2 KB - Last synced at: 12 days ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 7

pyscf/dispersion

PySCF extensions for dispersion calculations

Language: Python - Size: 2.58 MB - Last synced at: about 21 hours ago - Pushed at: 3 months ago - Stars: 6 - Forks: 2

pyscf/properties

Molecular and crystal electromagnetic properties

Language: Python - Size: 542 KB - Last synced at: 12 days ago - Pushed at: 4 months ago - Stars: 18 - Forks: 9

pyscf/nao

Numerical atomic orbital based methods

Language: Python - Size: 38.5 MB - Last synced at: 12 days ago - Pushed at: almost 3 years ago - Stars: 8 - Forks: 2

pyscf/pyscf-build-deps

Dependent binaries for building PySCF pacakge

Size: 10.7 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 2 - Forks: 1

pyscf/dftd3

DFT-D3 interface

Language: Python - Size: 36.1 KB - Last synced at: 12 days ago - Pushed at: about 2 years ago - Stars: 10 - Forks: 5

pyscf/mpi4pyscf

MPI parallelization for PySCF

Language: Python - Size: 351 KB - Last synced at: 19 days ago - Pushed at: 6 months ago - Stars: 33 - Forks: 18

pyscf/pyscf-tblis

A wrapper to call TBLIS functions

Language: Python - Size: 24.4 KB - Last synced at: 12 days ago - Pushed at: 10 months ago - Stars: 5 - Forks: 4

pyscf/dmrgscf

DMRG and DMRGSCF

Language: Python - Size: 207 KB - Last synced at: 12 days ago - Pushed at: about 1 year ago - Stars: 9 - Forks: 8

pyscf/mbd

Many-Body van der Waals Interactions

Language: Python - Size: 8.79 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0

pyscf/doci

Doubly occupied configuration interaction

Language: Python - Size: 12.7 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

pyscf/extension-template

Template to create pyscf extensions

Language: Python - Size: 5.86 KB - Last synced at: 19 days ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 4

pyscf/Block Fork of sanshar/Block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

Language: C - Size: 122 MB - Last synced at: 12 months ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

pyscf/spark4pyscf

Parallelize pyscf with pyspark

Language: Python - Size: 18.6 KB - Last synced at: about 2 months ago - Pushed at: about 8 years ago - Stars: 2 - Forks: 1

pyscf/pyscf.github.io-v1

PySCF website

Language: HTML - Size: 670 KB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 3 - Forks: 0

pyscf/pyscfcli

PySCF cli tools

Language: Python - Size: 24.4 KB - Last synced at: 12 days ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 2

pyscf/qsdopt

Language: Python - Size: 31.3 KB - Last synced at: 18 days ago - Pushed at: about 3 years ago - Stars: 3 - Forks: 1

pyscf/naive-hci

A naive implementation of heat-bath selected CI

Language: C - Size: 55.7 KB - Last synced at: 12 days ago - Pushed at: about 3 years ago - Stars: 6 - Forks: 3

pyscf/icmpspt

MPS perturbation

Language: Python - Size: 75.2 KB - Last synced at: 12 days ago - Pushed at: about 2 years ago - Stars: 3 - Forks: 2

pyscf/fciqmc

An interface to run FCIQMC program NECI developed by Booth group

Language: Python - Size: 29.3 KB - Last synced at: 12 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 2

pyscf/PySCF_Tutorial Fork of nmardirossian/PySCF_Tutorial

Language: Jupyter Notebook - Size: 1.55 MB - Last synced at: over 1 year ago - Pushed at: about 7 years ago - Stars: 9 - Forks: 8

pyscf/libcint Fork of sunqm/libcint

general GTO integrals for quantum chemistry

Language: C - Size: 38.3 MB - Last synced at: over 1 year ago - Pushed at: about 6 years ago - Stars: 1 - Forks: 0

pyscf/capi_example Fork of sunqm/capi_example

examples of C extension for python

Language: Python - Size: 9.77 KB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 3 - Forks: 0