| commit | e8cf7c06c4e0c41ed2c4de4d94a8eac27beccaa4 | |
| author | Aleksei Iupinov <a.yupinov@gmail.com> | |
| Fri, 2 Dec 2016 13:46:49 +0000 (2 14:46 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 24 Jan 2017 15:07:49 +0000 (24 16:07 +0100) | ||
| tree | 3ce2e32c37191a1c0ff3b28f70fb2e633172af3e | treesnapshot (tar.gz zip) |
| parent | 29ad949a34f2bf5d53fe803c05a894cbe7459379 | commitdiff |
PME spline computation and charge spreading tests
Unit tests for PME spline parameter calculation and charge spreading on CPU.
Test 2 grid sizes, PME orders from 3 to 5, normal and triclinic boxes,
configurations of 1, 2 and 13 atoms.
Spline parameters, gridline indices and real-space grid are tested as outputs.
Change-Id: Ie2ece38c407ad957991f428ec2600c33bed9b78a
Unit tests for PME spline parameter calculation and charge spreading on CPU.
Test 2 grid sizes, PME orders from 3 to 5, normal and triclinic boxes,
configurations of 1, 2 and 13 atoms.
Spline parameters, gridline indices and real-space grid are tested as outputs.
Change-Id: Ie2ece38c407ad957991f428ec2600c33bed9b78a
41 files changed: