Commit graph

35 commits

Author SHA1 Message Date
Ole Schütt
3d0b1c90e6 Tests: Convert TEST_TYPES to matchers.py 2025-03-01 19:07:38 +01:00
Ole Schütt
2b6ea54d62 Format all input files 2023-12-18 22:41:19 +01:00
Frederick Stein
0ea91c6b73 Accelerate more tests 2023-01-19 16:45:27 +01:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
Hans Pabst
542d4af9a4
Exp radius (#913)
* Folded exp_radius_base into exp_radius (it was only local to the module).
* Reworked exp_radius to allow Bisection (1), GSS (2), or equidistant sampling (4). The advantage is to utilize small vectors that translate to vectorized implementation of EXP function. Documented source of performance regression (RPA/MP2) which is about returning radius=0 when taking the early exit.
* Corrected documentation of exp_radius argument (threshold). Check for progress to fix cases where requested epsilon is too small wrt achievable precision.
* All revised reference values are on top of the very original reference values (before any exp_radius related PRs).
2020-05-13 20:43:17 +02:00
Hans Pabst
f34dd080fe
fixed perf.regression introduced with #444 (#905)
* Perf. regression was caused by different termination criterion (reinstated g(r) < t OR rd < eps).
* Introduced mixed precision (EXP iteration).
* Reverted ref. values changed as part of PR #444 (TEST_FILES), and updated according to this PR.
* Rely on bisection to keep internal parameters as in previous implementation of exp_radius.
* Renamed exp_radius_fast to exp_radius_base, removed exp_radius_simple (unused/dead code).
2020-05-08 19:49:53 +02:00
Hans Pabst
e5bafc3aeb
ao_util: optimized exp_radius (#444)
* More robust implementation of exp_radius_fast relying on an estimation of sampling width plus additional knowledge such as no distraction from local maximum value ahead (threshold can be reached at infinity). Previously, exp_radius_fast used integration method based on derivatives of the Gaussian. However, the latter was not possible to get stable across all tests plus was not able to reliably converge.
* Introduced, tuned, and commented internal parameters that balance accuracy and speed of exp_radius_fast function.
* Facilitate early exit in exp_radius by an optional lower bound radius (many code locations exist  where exp_radius is executed inside of loop to search for maximum radius). It appears to have a good impact when relying on rlow argument.
* Separated exp_radius_fast and exp_radius such that exp_radius is responsible for reaching the threshold while exp_radius is responsible for minimizing interval width, i.e., bracketing the radius on top of the threshold argument. Also, exp_radius leverages/calls exp_radius_fast (the latter code is now relocated into the same module).
* Adjusted/updated reference/test values (all values look reasonable).
2020-05-06 11:23:06 +02:00
Tiziano Müller
4019062ad6 benchmarks/tests: replace old-style RI_AUX_BASIS_SET syntax 2020-04-24 11:27:00 +02:00
Jan Wilhelm
9fba167ed8
Change input structure of wavefunction correlation section (#806)
* changed structure of wavefunction correlation section
* add low-scaling GW performance benchmark
2020-03-09 15:27:12 +01:00
Ole Schütt
a42c4d12de do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
Hans Pabst
8865f63939
Enable ELPA by default if compiled into CP2K (#322)
This PR enables ELPA by default when incorporated at compile-time:

1. Enables ELPA by default (if compiled into the binary),
2. Selects ELPA-kernel according to CPUID.

The code uses m_cpuid (machine module) and introduced get_elpa_kernel_index (cp_fm_elpa module) to select the ELPA-kernel according to the CPUID.

The GLOBAL entry `PREFERRED_DIAG_LIBRARY SL` is given for a number of tests that would otherwise exceed tolerances as currently used (mostly CDFT tests). Slightly adjusted some tolerances of non-CDFT tests when reasonable, and one for the PSMP case.

Other (unrelated) changes: fixed some typos (source code comments).
2019-06-20 15:20:13 +02:00
rybkinjr
0518633e99 potential guesses in embedding 2019-06-12 17:09:54 +02:00
rybkinjr
685e868524 fab update for embedding 2019-04-08 12:55:41 +02:00
rybkinjr
467917b5fe van Leeuwen-Baerends algorithm for embedding potential 2019-02-27 16:58:01 +01:00
Ole Schütt
1eb8f5e7a1 Prettify TEST_FILES 2018-10-10 21:23:50 +02:00
Vladimir Rybkin
1e1f64d7b0 embedding: cleanup and defaults
svn-origin-rev: 18485
2018-06-19 14:58:03 +00:00
Vladimir Rybkin
4f30e78635 enable energy calculation with external embedding potential
svn-origin-rev: 18425
2018-05-15 15:18:14 +00:00
Vladimir Rybkin
d71a0c0f80 embedding restart from cubes
svn-origin-rev: 18417
2018-05-08 15:19:12 +00:00
Vladimir Rybkin
e05dfb6350 update test in embedding
svn-origin-rev: 18378
2018-04-16 11:10:14 +00:00
Vladimir Rybkin
cae86555a5 one more test corrected
svn-origin-rev: 18376
2018-04-13 15:51:59 +00:00
Vladimir Rybkin
1d4fda1f5c correct embed tests
svn-origin-rev: 18375
2018-04-13 15:46:17 +00:00
Vladimir Rybkin
6f743d389b added more optimizers to embedding and reset the tests
svn-origin-rev: 18372
2018-04-13 14:53:51 +00:00
Vladimir Rybkin
04a210c5ba restart open-shell embedding
svn-origin-rev: 18270
2018-02-16 09:18:33 +00:00
Vladimir Rybkin
2f9fbb31ce separated embedding from MIXED. EMBED is now a force_eval METHOD
svn-origin-rev: 18256
2018-02-09 16:04:06 +00:00
Vladimir Rybkin
2ab9537af2 bug fix in embedding and embedding test with ROKS
svn-origin-rev: 18226
2018-01-22 11:37:04 +00:00
Vladimir Rybkin
24d8edb37c open-shell embedding test added
svn-origin-rev: 18223
2018-01-22 09:53:20 +00:00
Jürg Hutter
98ea403c6b Change regtest and benchmark input file to new style of BASIS_SET input.
svn-origin-rev: 18153
2017-11-29 14:50:49 +00:00
Vladimir Rybkin
0effb9fc08 adjust tolerance in embedding test
svn-origin-rev: 18082
2017-10-17 09:02:35 +00:00
Vladimir Rybkin
ace0aee0dd added test dependence on another test in embedding
svn-origin-rev: 18078
2017-10-13 15:42:11 +00:00
Vladimir Rybkin
c051e5f357 changed the test reference
svn-origin-rev: 18077
2017-10-13 10:33:32 +00:00
Vladimir Rybkin
7c141d4f02 changed the test failing with farming
svn-origin-rev: 18076
2017-10-13 10:17:32 +00:00
Vladimir Rybkin
eec007dd95 fixed constant potential and added a test
svn-origin-rev: 18075
2017-10-04 14:53:53 +00:00
Vladimir Rybkin
d0811d6417 enable restart with embedding
svn-origin-rev: 18072
2017-10-03 12:40:16 +00:00
Vladimir Rybkin
c7a610f682 enable HF/MP2 embedded in DFT and a corresponding test
svn-origin-rev: 18062
2017-09-21 15:30:43 +00:00
Vladimir Rybkin
8202c6eb71 embedding debug and test
svn-origin-rev: 18056
2017-09-14 14:37:09 +00:00