GitPlanet

Cheap and reliable Node.js hosting starts at $3/month, and $1/month static HTML hosting

Created with love in Canada, visit hostnodejs.com today

Feel like to post an Ad? Learn Details
All Projects → certik → hfsolver

certik / hfsolver

Licence: other
Hartree Fock solver

Programming Languages

Jupyter Notebook
11667 projects
fortran
972 projects
python
139335 projects - #7 most used programming language
CMake
9771 projects
c
50402 projects - #5 most used programming language
C++
36643 projects - #6 most used programming language

Labels

density-functional-theoryhartree-fockelectronic-structure

Projects that are alternatives of or similar to hfsolver

PWDFT.jl
Plane wave density functional theory using Julia programming language
Stars: ✭ 86 (+352.63%)
Mutual labels:  density-functional-theory, electronic-structure
QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Stars: ✭ 79 (+315.79%)
Mutual labels:  density-functional-theory, hartree-fock
OpenFermion-PySCF
OpenFermion plugin to interface with the electronic structure package PySCF.
Stars: ✭ 76 (+300%)
Mutual labels:  electronic-structure
pytopomat
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Stars: ✭ 19 (+0%)
Mutual labels:  density-functional-theory
isicle
In silico chemical library engine for high-accuracy chemical property prediction
Stars: ✭ 31 (+63.16%)
Mutual labels:  density-functional-theory
AutoForce
Sparse Gaussian Process Potentials
Stars: ✭ 17 (-10.53%)
Mutual labels:  density-functional-theory
EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Stars: ✭ 14 (-26.32%)
Mutual labels:  density-functional-theory
thermo pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Stars: ✭ 34 (+78.95%)
Mutual labels:  density-functional-theory
qe-gpu
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Stars: ✭ 50 (+163.16%)
Mutual labels:  density-functional-theory
VASPBERRY
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Stars: ✭ 26 (+36.84%)
Mutual labels:  density-functional-theory
qe-gipaw
QE-GIPAW for Quantum-Espresso (official repository)
Stars: ✭ 19 (+0%)
Mutual labels:  density-functional-theory
Quantica.jl
Simulation of quantum systems on a lattice
Stars: ✭ 24 (+26.32%)
Mutual labels:  electronic-structure
libra-code
quantum-dynamics-hub.github.io/libra/index.html
Stars: ✭ 33 (+73.68%)
Mutual labels:  electronic-structure
fold2Bloch-VASP
Unfolding the band structure of a supercell obtained with VASP
Stars: ✭ 18 (-5.26%)
Mutual labels:  electronic-structure
ONCVPseudoPack
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
Stars: ✭ 6 (-68.42%)
Mutual labels:  density-functional-theory
SIRIUS
Domain specific library for electronic structure calculations
Stars: ✭ 87 (+357.89%)
Mutual labels:  density-functional-theory
Fermi.jl
Fermi quantum chemistry program
Stars: ✭ 107 (+463.16%)
Mutual labels:  hartree-fock
masci-tools
Tools, utility, parsers useful in daily material science work
Stars: ✭ 18 (-5.26%)
Mutual labels:  electronic-structure
SCFpy
🎉 Simple restricted Hartree-Fock code in Python
Stars: ✭ 30 (+57.89%)
Mutual labels:  hartree-fock
Haskell-abinitio
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Stars: ✭ 14 (-26.32%)
Mutual labels:  hartree-fock

Atomic and Molecular Solver

hfsolver is a quantum chemistry solver. Features:

  • Roothaan-Hartree-Fock equations for closed shell molecules
  • radial Roothaan-Hartree-Fock equations for closed shell atoms
  • second-order single particle many body Green's function (total energy, ionization potentials and electron affinities)
  • many body perturbation theory (MBPT), order 2, 3 and 4
  • Debye screening of electron-nucleus and electron-electron interactions

Bases:

  • finite element (FE), Slater Type Orbitals (STO) and Gaussian Type Orbitals (GTO) basis for atoms
  • GTO for molecules. It can use Libint for two-particle integrals or the built-in code based on PyQuante.

How to build

Only cmake, Lapack and gfortran is needed:

cmake .
make

Additional features can be turned on in CMakeCache.txt or on the command line. See the CMakeLists.txt for available options.

https://travis-ci.org/certik/hfsolver.png?branch=master

License

All code is BSD licensed, except for files taken from other projects (some use a BSD license, some do not). See the LICENSE file for more information.

Note that the project description data, including the texts, logos, images, and/or trademarks, for each open source project belongs to its rightful owner. If you wish to add or remove any projects, please contact us at [email protected].