wavefunction91 IntegratorXX issues

wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses

BSD 3-Clause "New" or "Revised" License

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issues

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Quadrature with conformal maps

#93 susilehtola opened 2 months ago
1
Add Header-Only Capability for Runtime Grid Generator

#92 wavefunction91 closed 6 months ago
1
Add Radial and S2 Generators

#91 wavefunction91 closed 8 months ago
1
Add README

#90 wavefunction91 closed 8 months ago
1
Add C++ runtime generator for spherical quadratures

#89 wavefunction91 closed 8 months ago
3
Minimal basis non-integer Slater-type orbital wave functions

#88 susilehtola opened 9 months ago
0
Atomic densities from Slater's rules

#87 susilehtola opened 9 months ago
0
Hirshfeld partitioning

#86 susilehtola opened 10 months ago
0
Implementation of the Baker et al radial grid.

#85 susilehtola opened 10 months ago
0
Lindh-Malmqvist-Gagliardi Radial Grid

#84 wavefunction91 opened 10 months ago
1
[WIP] C API

#83 wavefunction91 opened 10 months ago
2
Need to include <vector> for primitive quadratures

#82 susilehtola closed 10 months ago
4
Implement Becke's original radial quadrature.

#81 susilehtola closed 10 months ago
0
Becke radial quadrature

#80 susilehtola closed 10 months ago
1
Savin partitioning

#79 susilehtola opened 10 months ago
0
Update IntegratorXXConfig.cmake.in

#78 wavefunction91 closed 11 months ago
0
cmake target name

#77 loriab closed 11 months ago
2
Gauss-Maxwell quadrature

#76 susilehtola opened 11 months ago
0
Add Documentation

#75 wavefunction91 closed 8 months ago
1
NWChem erf partitioning

#74 susilehtola opened 11 months ago
0
Refactor Source to Better Reflect Intention

#73 wavefunction91 closed 10 months ago
6
Add Fortran/C API

#72 wavefunction91 opened 11 months ago
0
Include tabulated Hartree-Fock wave functions for atoms

#71 susilehtola opened 11 months ago
7
Add Atomic Partitionings

#70 wavefunction91 opened 11 months ago
0
Franchini et al atomic partitioning

#69 susilehtola opened 11 months ago
0
Add Atomic Partitioning Weight Modifications

#68 wavefunction91 opened 11 months ago
0
Add Sanity Check on Points / Weights Containers

#67 wavefunction91 closed 11 months ago
0
Implement Delley's quadrature grids.

#66 susilehtola closed 11 months ago
0
Refactor Units Tests

#65 wavefunction91 closed 11 months ago
1
Improve Robustness of Quadrature Unit Tests

#64 wavefunction91 closed 11 months ago
1
Check that points and weights have same size

#63 susilehtola closed 11 months ago
0
Improve Print in Unit Tests

#62 wavefunction91 closed 11 months ago
1
Refactor Quadrature Source to Better Reflect Intention

#61 wavefunction91 closed 10 months ago
0
Delley partitioning

#60 susilehtola opened 12 months ago
1
Sinc based quadrature

#59 susilehtola opened 1 year ago
0
Quadrature schemes by Delley

#58 susilehtola closed 11 months ago
0
Include Womersley's spherical t designs.

#57 susilehtola closed 12 months ago
1
Spherical t designs by Womersley

#56 susilehtola closed 11 months ago
1
Implement Gauss-Jacobi Quadrature Rule

#55 wavefunction91 opened 1 year ago
0
Implement Golub-Welsch Algorithm for Numerical Quadrature Rule Generation

#54 wavefunction91 opened 1 year ago
0
Include license boilerplates

#53 susilehtola opened 1 year ago
1
Extend tests to cover a larger range of quadrature points and rules

#52 susilehtola closed 11 months ago
8
Add Gauss-Chebyshev Variant of Mura-Knowles Quadrature

#51 wavefunction91 opened 1 year ago
0
Exploit Node Symmetry in Gauss-Chebyshev Quadratures

#50 wavefunction91 closed 1 year ago
0
Extend tests to higher numbers of nodes and other rules

#49 susilehtola closed 11 months ago
5
Consistent file names for Gauss-Chebyshev quadratures

#48 susilehtola closed 1 year ago
0
Inconsistent naming

#47 susilehtola closed 1 year ago
1
Tests for Gauss-Legendre and Gauss-Lobatto rules for N=2,..,100 points.

#46 susilehtola closed 1 year ago
1
Gauss-Lobatto quadrature

#45 susilehtola closed 1 year ago
1
Do not use Approx in tests

#44 susilehtola closed 11 months ago
3