scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
23,703 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

16 Commits

Author SHA1 Message Date
Paolo Giannozzi b12dbcf7ec Removal of first batch of erroneously added files 2019-01-17 16:47:49 +01:00
fabrizio22 19e0230dd2 some last-minute updates 2019-01-16 10:58:26 +01:00
Paolo Giannozzi 232a2fbe57 Reference to SVN in the names of test-suite benchmark files and in the 
developer manual removed. Maybe it would be preferrable to have benchmarks
from a given reference version?
 2018-07-18 15:15:46 +02:00
Paolo Giannozzi 36d90d239a Gamma test for b3lyp now tests stress as well 2018-06-23 18:31:40 +02:00
Paolo Giannozzi 886b33edfb Test for spin-polarized B3LYP (O atom) replaced with a more stable one (OH) 2018-06-22 16:11:09 +02:00
Paolo Giannozzi e787597d05 Threshold too low in recently added => unstable results 2018-02-01 22:40:16 +01:00
Paolo Giannozzi 3fe16db938 Spin-polarized X3LYP, with tests - may or may not work 2018-01-23 14:18:06 +01:00
giannozz 3321b0b40e In the definition of PBE and PBE-like functionals, several constants were 
truncated to a small number of significant digits. This is completely 
irrelevant in terms of resuts but stll sufficient to yield very small but 
visible discrepancies with respect to other XC implementations. I have
converted to full precision all such constans I have spotted. There might
be more cases like these.
PW tests updated: a number of small changes, fixes and corrections 
affecting the numerical results had accumulated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13592 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-12 08:26:45 +00:00
spigafi f732ed8f44 Updated reference test-suite (PW and CP only) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13370 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-03 00:04:22 +00:00
spigafi cab03890b1 Regenerating all test-suite reference outputs (last time before move it into an external repo) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13285 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-05 21:19:46 +00:00
spigafi 6328b8c82c Reference benchmarks regenerated (PW and CP) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13070 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 19:22:13 +00:00
spigafi b406ac8632 Refresh all reference outputs for PW and CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12349 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-24 20:41:57 +00:00
spigafi 846842b14a All reference test-suite outputs renamed. There is always going to be a reference output for all tests in the SVN repo, updated when needed. Version tag will change to vX.Y.Z only inside the released package. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12344 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-23 10:59:17 +00:00
spigafi 8229be554c Reference benchmark outputs v5.3.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11963 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 12:43:46 +00:00
spigafi 9d16702588 Removed old reference output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11960 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 11:01:54 +00:00
spigafi 48405e66d4 Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-26 19:40:22 +00:00