gbasis
latest
Getting Started
Install
Python Interface
Gaussian basis sets
Computing an integral involving the electron density
Constructing a one-body operator from a real-space potential
Developing on GBasis
Publishing Contributions
Python API
C++ Backend API
gbasis
Docs
»
Welcome to gbasis’s documentation!
Edit on GitHub
Welcome to gbasis’s documentation!
¶
GBasis is a HORTON3 package for calculating Gaussian Basis integrals.
User Documentation
¶
Getting Started
Calculating Integrals
Functions on grids
Packaged Basis Sets
Install
Dependencies
Installation (from Conda)
Installation (from source)
Installation (by-hand)
Testing
Building Docs
Python Interface
Unique basis set for all atoms
Specifying different basis sets for different atoms
Loading custom basis sets from file
Defining basis sets with Python code
Gaussian basis sets
Collected notes on Gaussian basis sets
Computing an integral involving the electron density
Constructing a one-body operator from a real-space potential
Developer Documentation
¶
Developing on GBasis
Calling C++ from Python using Cython
GBasis structure
Implementing 2-electron integrals
Publishing Contributions
Tips
Documentation changes
Introducing new dependencies
API Reference:
¶
Python API
gbasis package
C++ Backend API
Class Hierarchy
File Hierarchy
Full API
Indices and tables
¶
Index
Module Index
Search Page
Read the Docs
v: latest
Versions
latest
stable
Downloads
htmlzip
On Read the Docs
Project Home
Builds
Free document hosting provided by
Read the Docs
.