Juerg Hutter
1971565b89
PP optimization: Reference can be also a PP ( #4635 )
2025-12-27 16:51:21 +01:00
Juerg Hutter
d69078cdc6
Activate handling of GTH-SOC PP in Sirius ( #4363 )
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Enable SOC in Sirius calculations using GTH PP format.
Updates Atom code conversion of GTH SOC enabled PP to UPF format.
Basic tests pass, but extended testing and cross validation still needed.
2025-08-14 15:46:53 +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
Ole Schütt
c6c00d91e9
Stabilize ATOM/regtest-2/slater_7.inp
2021-05-13 13:16:03 +02:00
Ole Schütt
6a330cddb3
Remove tabs and trailing spaces
2021-03-11 20:06:46 +01:00
Frederick Stein
ab1ce60aca
tests: Accelerate some more regtests
2021-03-05 15:56:24 +01:00
Frederick Stein
a3c0186439
LibXC: Add section for every functional
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SIRIUS: Append XC_ to LibXC functional names if absent
2021-03-05 15:56:24 +01:00
Juerg Hutter
9ec4c7d1d7
Update GRB Basis: allow for 0 polarization functions ( #1214 )
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* xTB pairpotential (A. Hehn)
* Adjust regtest
* Adjust regtests
* Allow GRB Basis without polarization functions
2020-12-10 15:23:09 +01:00
Matthias Krack
5bcbcf4574
Update TEST_FILES
2020-11-21 01:35:32 +01:00
Matthias Krack
43fb4e0adc
Move TPSS LSD tests to libxc folders
2020-11-21 01:35:32 +01:00
Matthias Krack
e1096eefd8
Update references after switching to libxc TPSS
2020-11-21 01:35:32 +01:00
Matthias Krack
3527e286f6
Switch TPSS LSD test inputs to libxc
2020-11-21 01:35:32 +01:00
Ole Schütt
a42c4d12de
do_regtest: Make reference values mandatory
2020-01-28 12:07:44 +01:00
Frederick Stein
95f954430a
Tests: Accelerate regtests ATOM/regtest-pseudo
2019-12-16 13:51:40 +01:00
Frederick Stein
63fac70702
Tests: Add regtests for semi-analytic integrals and longrange Exchange
2019-12-16 13:51:40 +01:00
Juerg Hutter
f4b239e53e
Atom PP code: NLCC options added ( #507 )
2019-08-09 10:33:45 +02:00
Alfio Lazzaro
3f664b807f
Adjust tolerance of H-B3LYP-q1.inp ( #136 )
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Wrong results on CCE
2018-12-18 10:42:50 +01:00
Ole Schütt
1eb8f5e7a1
Prettify TEST_FILES
2018-10-10 21:23:50 +02:00
Matthias Krack
b102307943
Adjust tolerance
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svn-origin-rev: 18620
2018-09-30 12:41:18 +00:00
Jürg Hutter
e0901beed2
Bug fix for atomic Slater density (Rustam Khaliullin)
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Reset about 300 regtests.
svn-origin-rev: 18488
2018-06-26 10:48:20 +00:00
Alfio Lazzaro
82158e9da8
increase tol
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svn-origin-rev: 18411
2018-05-02 08:14:41 +00:00
Jürg Hutter
e6c2c24fc7
New objective function for pseudopotential optimization, reset regtests
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svn-origin-rev: 18395
2018-04-25 15:04:49 +00:00
Ole Schütt
78195a1938
Add missing TEST_FILES_RESET files
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svn-origin-rev: 18305
2018-03-11 21:07:52 +00:00
Holmberg Nico
d6a115fb7f
ATOM: Fix libxc regtest
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svn-origin-rev: 17960
2017-06-13 07:06:10 +00:00
Jürg Hutter
7d6f68aac8
ATOM code: libxc Meta-functionals
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svn-origin-rev: 17959
2017-06-09 11:04:13 +00:00
Jürg Hutter
1b27753f9f
New definition of barrier potential (smoother onset)
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Invert printout of basis primitives (big first)
reset two regtests
svn-origin-rev: 17927
2017-05-24 11:39:07 +00:00
Jan Wilhelm
79d59a7f56
fix regtests
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svn-origin-rev: 17907
2017-05-18 13:33:49 +00:00
Jan Wilhelm
6f6c423814
GW image charge models for molecules at metallic surfaces
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svn-origin-rev: 17906
2017-05-18 12:53:00 +00:00
Jürg Hutter
286bc86b81
Input for broken symmetry atoms: magnetization
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BS input now uses spin polarized atoms, not two non-polarized atoms
svn-origin-rev: 17900
2017-05-15 11:15:43 +00:00
Jürg Hutter
05408f8082
Atom code: increase max l-qm to 5
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svn-origin-rev: 17848
2017-04-03 13:36:10 +00:00
Jürg Hutter
2ec099dddc
Atom code: bug fix for UPF and refitting of UPF and ECP in Gaussian form
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svn-origin-rev: 17840
2017-03-30 11:16:03 +00:00
Ole Schütt
e94c67a1aa
adjust tolerance
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svn-origin-rev: 17605
2016-12-07 13:19:01 +00:00
Jürg Hutter
368a85fda5
Geometrical Response Basis Sets generated using CP2K Atom Code
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svn-origin-rev: 17568
2016-11-25 16:05:28 +00:00
Jürg Hutter
b89066f7ba
Updates on pseudopotential optimization, reset some tests
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svn-origin-rev: 17416
2016-09-20 10:35:58 +00:00
Jürg Hutter
a449cc9c17
Atom: PP fit, redefine error function, reset one test
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svn-origin-rev: 17393
2016-09-17 13:14:03 +00:00
Jürg Hutter
9f4662d923
New error function for pseudopotential optimization.
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Reset of test values.
svn-origin-rev: 17271
2016-08-19 09:30:33 +00:00
Iain Bethune
2f5cf60c00
[bugfix] avoid division by zero when computing the 2nd derivatives
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of VWN correlation functional (Sergey)
svn-origin-rev: 17223
2016-08-11 08:32:44 +00:00
Jürg Hutter
b39e976d1b
Atom code: ADMM analysis
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svn-origin-rev: 17119
2016-07-18 08:03:40 +00:00
Jürg Hutter
9a797915cf
Atom code: new property calculations for basis sets:
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Condition number of overlap matrix in a cubic cell
Completeness of basis wrt Slater orbitals with different exponents
3 new regtests
svn-origin-rev: 16661
2016-03-07 11:15:57 +00:00
Iain Bethune
b4b92e75c7
Tweak test tolerance for ATOM/regtest-pseudo/C_nlcc_3.inp, still
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unstable
svn-origin-rev: 16620
2016-02-17 11:11:06 +00:00
Jürg Hutter
5f09bbb297
Atom code: read and process UPF files (norm-conserving, local and
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semi-local pseudos only) and ECP potentials.
svn-origin-rev: 16617
2016-02-16 10:31:33 +00:00
Joost VandeVondele
1658a0a427
adjust tol once more
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svn-origin-rev: 16593
2016-02-05 16:26:52 +00:00
Joost VandeVondele
a13f348308
adjust tol till regtest is stabilized
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svn-origin-rev: 16591
2016-02-05 11:21:57 +00:00
Jürg Hutter
8b3bec9add
Adjust tol again
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svn-origin-rev: 16580
2016-02-04 10:18:43 +00:00
Jürg Hutter
930bb9a249
Adjust tol
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svn-origin-rev: 16579
2016-02-04 09:50:05 +00:00
Jürg Hutter
1560d785a1
Rework of pseudopotential optimization code
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svn-origin-rev: 16578
2016-02-04 09:37:49 +00:00
Andreas Glöß
289aaed529
BugFix for TPSS functional (only LDA version affected).
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svn-origin-rev: 16569
2016-02-01 16:49:26 +00:00
Joost VandeVondele
95661d9a38
adjust tol once more
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svn-origin-rev: 16533
2016-01-21 06:42:30 +00:00
Jürg Hutter
c5de7aba9b
Adjust tolerance
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svn-origin-rev: 16530
2016-01-20 16:31:12 +00:00
