Juerg Hutter
467dd45610
Native implementation for xTB spin polarisation ( #5611 )
2026-07-22 09:57:20 +02:00
BelizSertcan
51092d044b
Add tests for force constant
2025-09-12 09:43:02 +02:00
Juerg Hutter
a2cdc0283b
Adjust regtests ( #4142 )
2025-04-16 12:23:35 +02:00
Juerg Hutter
e43e35a407
CG/Linesearch ( #4141 )
2025-04-15 20:13:30 +02:00
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
Matthias Krack
6292a7e94e
Use the same EPS_SCF for inner and outer SCF loop
2023-12-11 14:26:50 +01:00
Matthias Krack
e430776491
Abort run by default on SCF convergence failure
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The new keyword IGNORE_CONVERGENCE_FAILURE can be set to obtain the old permissive behaviour.
It replaces the keyword NOTCONV_STOPALL which enforced until now the strict behaviour which is now the default.
2023-12-11 14:26:50 +01:00
Ole Schütt
6a330cddb3
Remove tabs and trailing spaces
2021-03-11 20:06:46 +01:00
Ole Schütt
a42c4d12de
do_regtest: Make reference values mandatory
2020-01-28 12:07:44 +01:00
Ole Schütt
757314a100
Adjust threshold of SE/regtest/st.inp
2020-01-20 17:11:21 +01:00
Matthias Krack
6d0e192ef1
Update reference value
2019-09-13 11:44:25 +02:00
Matthias Krack
509d6ebe64
Stabilize SE h2o_vib test numerically
2019-09-13 11:44:25 +02:00
Juerg Hutter
f34d7e4980
Vib analysis non-distributed
2019-09-11 13:17:11 +02:00
Juerg Hutter
7863fcd744
Debug using finite field differences for dipole and polarizability. … ( #549 )
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* Local energy for GPW method
* Local stress (1. step)
* Towards local stress
* Add stop for not yet implemented local stress
* Fix regtests
* Debug using finite field differences for dipole and polarizability.
Enable IR intensities for semi-empirical methods.
* More regtests for DEBUG option
* Bug fix on call to get_results
2019-09-11 10:32:55 +02:00
Iain Bethune
36c89078b8
Optionally, omit the row/column headers and only print the contents
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when printing sparse matrices (feature requested by user).
Enabled via the flag FORCE_EVAL%DFT%PRINT%AO_MATRICES%OMIT_HEADERS .
Added two new regtests using the flag.
svn-origin-rev: 15947
2015-09-23 14:22:35 +00:00
Ole Schütt
bb17fff6cb
prettify TEST_FILES files
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svn-origin-rev: 15777
2015-08-28 11:26:53 +00:00
Ole Schütt
12cb806831
Fix more regtest references
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svn-origin-rev: 15776
2015-08-28 11:21:42 +00:00
Joost VandeVondele
4bcb82792d
adjust tol
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svn-origin-rev: 15770
2015-08-28 06:00:56 +00:00
Joost VandeVondele
d9040a3905
adjust tol
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svn-origin-rev: 15712
2015-08-19 10:24:48 +00:00
Ole Schütt
be1de0f33d
Stabilize tests/SE/regtest/h2o_gks_e.inp
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svn-origin-rev: 15534
2015-07-01 06:24:58 +00:00
Ole Schütt
b5f3e387bc
Add fixed reference values to all stable regtests
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svn-origin-rev: 15422
2015-06-12 17:08:00 +00:00
Joost VandeVondele
baf5405aa8
adjust tol
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svn-origin-rev: 15301
2015-05-08 08:17:01 +00:00
Joost VandeVondele
acd12bf800
bug fix: prevent lanczos from incorrectly claiming convergence at the first step
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svn-origin-rev: 15299
2015-05-08 07:23:17 +00:00
Jürg Hutter
320ed03e42
Remove SCP-DFT and SCP-NDDO methods, delete 6 regtests (SCP-NDDO)
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svn-origin-rev: 14932
2015-01-21 10:49:06 +00:00
Joost VandeVondele
b762bcfda5
adjust tol
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svn-origin-rev: 14869
2014-12-19 15:33:15 +00:00
Joost VandeVondele
91eef56b0f
adjust tol
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svn-origin-rev: 14867
2014-12-19 12:55:37 +00:00
Joost VandeVondele
a44a4d1e5b
adjust tol
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svn-origin-rev: 14865
2014-12-19 12:24:39 +00:00
Joost VandeVondele
c6c56421b4
adjust tol
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svn-origin-rev: 14841
2014-12-13 06:25:54 +00:00
Florian Schiffmann
8232519313
new defaults for full_single inverse, improvements to Hotteling
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svn-origin-rev: 14836
2014-12-12 13:33:41 +00:00
Joost VandeVondele
39298873d3
adjust tol
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svn-origin-rev: 14685
2014-11-18 11:58:18 +00:00
Joost VandeVondele
4fea6b85a2
reset tests correctly
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svn-origin-rev: 14300
2014-09-19 13:58:21 +00:00
Florian Schiffmann
f74a206910
if for new OT estimate at the correct position
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svn-origin-rev: 14299
2014-09-19 12:48:10 +00:00
Joost VandeVondele
236c3eb3de
adjust tol, reorder tests
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svn-origin-rev: 14178
2014-08-06 07:33:51 +00:00
Joost VandeVondele
be36f9bfe6
more tol
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svn-origin-rev: 14168
2014-07-28 13:56:59 +00:00
Joost VandeVondele
d69df4ed5c
more tol
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svn-origin-rev: 13765
2014-04-11 08:07:38 +00:00
Joost VandeVondele
0a04ec7ae4
disable scp and mndo (broken since r12141)
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svn-origin-rev: 13671
2014-03-11 15:51:26 +00:00
Joost VandeVondele
dc1adbb3ad
more tol
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svn-origin-rev: 13393
2013-12-03 15:46:56 +00:00
Joost VandeVondele
41ae35e22b
adjust tol
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svn-origin-rev: 13388
2013-12-03 13:43:13 +00:00
Ole Schütt
916455c89a
adjust tolerances
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svn-origin-rev: 13275
2013-11-01 16:27:38 +00:00
Matthias Krack
bdc7c23336
relax tolerance slightly
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svn-origin-rev: 13179
2013-09-30 08:23:24 +00:00
Joost VandeVondele
812342b803
more tolerances
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svn-origin-rev: 13166
2013-09-25 11:58:02 +00:00
Joost VandeVondele
aa8cef2c53
reset sensitive test
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svn-origin-rev: 13165
2013-09-25 10:21:17 +00:00
Joost VandeVondele
d7e0c0abf6
some more tolerances
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svn-origin-rev: 13159
2013-09-23 09:08:19 +00:00
Joost VandeVondele
aa8f9f6502
use size specific stacks by default
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svn-origin-rev: 13155
2013-09-22 11:16:09 +00:00
Joost VandeVondele
e28b1455a4
furhter adjusted tolerances
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svn-origin-rev: 13141
2013-09-14 12:23:15 +00:00
Florian Schiffmann
8aac9349ee
slight change in optimization parameters improving curvy steps and bfgs
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svn-origin-rev: 12967
2013-06-12 14:29:35 +00:00
Teodoro Laino
3e6a358806
reset
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svn-origin-rev: 12853
2013-04-22 16:49:40 +00:00
Joost VandeVondele
e6d317468c
faster implementation of the distribution_1d (in the limit of many molecule kinds and many mpi tasks). While the load of all tasks is the same in the new and old implementation, the local molecules might differ, hence some resets of tests
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svn-origin-rev: 12572
2012-12-14 22:18:55 +00:00
Joost VandeVondele
3792b08da9
Replace quicksort with mergesort to avoid quadratic behavior in certain cases, e.g. merging of the indices of various threads in dbcsr (Ole Schuett). Many resets needed due to different order of the index result in case the values are equal.
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svn-origin-rev: 12559
2012-12-05 12:47:34 +00:00
