/tools/grid
grid
theochem/grid
summary
Grid is a Python library that facilitates numerical integration, interpolation, and differentiation, primarily aimed at supporting density-functional theory calculations in quantum chemistry. It is designed to assist researchers in the quantum chemistry community with various computational tasks related to molecular properties.
description
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
topics
computational-chemistrycubatureintegrationpythonquadraturequantum-chemistryquantum-chemistry-packagesinterpolationclenshaw-curtiscoordinate-transformationlebedevnumerical-differentiationnumerical-integrationpartial-differential-equations
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