Harald Forbert
93bc24a11a
add some additional NNP and helium related data/inputs
2025-07-03 10:48:15 +02:00
Joshua Edzards
da03128481
Update BASIS_MOLOPT_UZH ( #4140 )
2025-04-15 12:18:29 +02:00
Juerg Hutter
0c7137478e
5f-in-core pseudopotentials for trivalent and tetravalent actinides ( #4068 )
2025-03-12 10:58:03 +01:00
Egor Trushin
d6214ccad8
Fix typo in data/BASIS_ccGRB_UZH
2025-02-21 09:08:15 +01:00
Juerg Hutter
71d5d6c00b
ccECP ( #3940 )
2025-02-05 14:58:51 +01:00
Ole Schütt
e22027480b
Toolchain: Upgrade to DeePMD 3.0.1 and switch to PyTorch backend
2025-01-25 14:17:10 +01:00
Juerg Hutter
8e5fe4401f
gfn0-xTB and parallel DFT-D4 ( #3765 )
2024-11-08 17:48:34 +01:00
JWilhelm
4a68796e23
RI basis sets for MOLOPT basis sets for whole periodic table
2024-07-24 14:06:40 +02:00
Juerg Hutter
ca13a2bc0f
Fix typo Mn basis (Sanliang Ling) ( #3567 )
2024-07-23 10:00:38 +02:00
Matthias Krack
4261cd5b25
Add MOLOPT basis sets for Au and Th to Cm
2024-06-11 14:20:04 +02:00
Maria Bilichenko
292c19018e
reduced models & removed water-bulk-dp.inp energy and water-gra-film-sp.inp regtests
2024-06-05 09:50:48 +02:00
Maria Bilichenko
519c5118ff
Fix indexing and enable stress prediction in NequIP & Allegro ( #3428 )
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Co-authored-by: Maria Bilichenko <mbilichenko@tcopt12.chem.uzh.ch>
2024-05-24 07:30:00 +02:00
Juerg Hutter
67d2f81faf
Output number of basis functions for TDA kernel calculations ( #3426 )
2024-05-23 11:43:52 +02:00
Matthias Krack
3204c26a83
Sync pseudopotential database files with cp2k-data repository
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Replace Na-q9 pseudopotential with a revised version
2024-04-03 13:26:41 +02:00
Juerg Hutter
ac0226eb54
Ge-At MOLOPT UZH basis sets update ( #3266 )
2024-02-12 13:03:24 +01:00
Juerg Hutter
99544d10ee
Current ( #3264 )
2024-02-11 20:34:02 +01:00
Matthias Krack
e1e5a3eebc
Apply default indentation
2024-01-16 22:55:16 +01:00
Matthias Krack
6b6e1723d1
Revise file extensions, use template as test input
2024-01-16 22:55:16 +01:00
Matthias Krack
f76adaefd7
Indent @-directives and set them upercase
2024-01-16 16:23:54 +01:00
Matthias Krack
dcfa1d54c0
Add test inputs for common 3-site water models
2024-01-15 23:09:52 +01:00
Matthias Krack
141400e9eb
Rename folder data/Fist to data/forcefield_section
2024-01-15 23:09:52 +01:00
Futaki Haduki
969d126fc6
Add support for DeePMD
2024-01-04 16:31:37 +01:00
Ole Schütt
2b6ea54d62
Format all input files
2023-12-18 22:41:19 +01:00
abussy
2b286a57fc
Enabling calculations with ECPs (libgrpp library)
2023-12-11 14:21:29 +01:00
Juerg Hutter
c074904eb1
TDDFPT forces for mixed GAPW/GPW ( #3110 )
2023-11-14 17:22:20 +01:00
Ole Schütt
443130275c
precommit: Wrap Markdown lines after 100 characters
2023-11-14 12:47:36 +01:00
Juerg Hutter
2f34a037fe
Another update of BASIS_MOLOPT_LnPP2 ( #3102 )
2023-11-10 07:56:23 +01:00
Juerg Hutter
164be73c51
Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu ( #3100 )
2023-11-09 12:04:22 +01:00
Jan Wilhelm
f45a645518
new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations ( #3052 )
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Co-authored-by: JWilhelm <jan.wilhelm@ur.de>
2023-10-19 11:19:47 +02:00
Matthias Krack
a7c7cb152c
Read SOC parameters for GTH PP database file
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- Add SOC keyword for spin-orbit coupling to database file as a new extension of GTH PP format
- Rename database file from GTH_POTENTIALS_SOC to GTH_SOC_POTENTIALS
- Improve proper indentation and spacing in restart file dump
- Add quotes for char_t variables in restart file
- Replace spaces in the project name with underscores
2023-07-03 09:20:33 +02:00
Matthias Krack
71da3ea87c
Update POTENTIAL file with the changes in GTH_POTENTIALS
2023-06-26 16:05:19 +02:00
Matthias Krack
31b6ec4693
Add GTH PP database file including the spin-orbit coupling (SOC) parameters
2023-06-26 16:05:19 +02:00
Matthias Krack
32d89f129a
Sync the CP2K GTH PP database file with the cp2k-data repository
2023-06-26 16:05:19 +02:00
gabriele16
3a7d65476c
enable allegro/nequip to work with float32 and float64
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tests for nequip, allegro double prec.
include torch allow_tf32
included torch freeze model
updated energy of nequip water test with double prec.
nequip/allegro: update parsing input and torch api
2023-05-25 10:57:29 +02:00
gabriele16
6cce7c8bce
Inference of Allegro implemented into Fist ( #2722 )
2023-04-13 16:02:47 +02:00
Beliz Sertcan
b22e23451d
example CAM-B3LYP XC section ( #2687 )
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Co-authored-by: Beliz Sertcan <beliz.sertcan@uzh.ch>
2023-03-16 15:51:23 +01:00
Juerg Hutter
c9dfd2aeb4
Some small updates and fixes ( #2683 )
2023-03-14 17:42:11 +01:00
Juerg Hutter
2216e2348d
LnPP2 from Junbo Lu <lujunbo15@gmail.com> ( #2475 )
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* LnPP2 update
* LnPP2 Pseudopotentials and regtest
2022-12-23 12:58:57 +01:00
Juerg Hutter
e8639a44ba
New set of PP and basis sets for Lanthanides ( #2472 )
2022-12-22 16:59:22 +01:00
Matthias Krack
7c2cbadb1d
Introduce force field database for Fist
2022-12-14 17:05:33 +01:00
Anna Hehn
7444654cf1
Further changes for NewtonX interface
2022-12-09 11:41:43 +01:00
Ole Schütt
fcb0f647ee
Add support for Torch which is needed by NequIP
2022-11-30 11:54:22 +01:00
Ole Schütt
786bc82ff9
precommit: Switch from markdownlint to mdformat
2022-11-06 16:15:27 +01:00
Juerg Hutter
bdcfe8909c
K ADMM basis ( #2367 )
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* Fix typo for K admm basis
2022-10-21 15:20:12 +02:00
Juerg Hutter
cea20fb160
GAPW: towards response and TDDFT forces ( #2345 )
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* TDDFT RHS of CPHF equation using GAPW
Refectoring of ks_ref_potential and exstate_type
* TDDFT GAPW forces: RHS CPHF and direct forces
* Further GAPW/TDDFT Gradient terms
ADMM Slater X correction
* Update to new pointer scheme
* Remove duplicated code and debug statements
* Pretty
* update data
* Deallocate PW structure from qs_vxc in ks_reference
* Get rid of memory leaks
* rebase
2022-10-13 17:06:19 +02:00
Tiziano Müller
f5e83b72aa
data: add pob-rev2 basis sets and ECP ( #2315 )
2022-10-05 17:40:43 +02:00
Juerg Hutter
762a309114
xTB and sTDA cutoff for short range Coulomb term ( #2273 )
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* xTB and sTDA short range Coulomb term is no longer
dependend on EPS_DEFAULT
* Delete Rn Basis left overs from cut and paste
2022-09-06 17:29:53 +02:00
Juerg Hutter
278eed15d7
def2 based MOLOPT all electron/small core pp basis sets for PBE ( #2193 )
2022-07-11 13:22:29 +02:00
Juerg Hutter
35df5c5bd9
Add missing electron count to I-q26 and At-q26 potentials ( #2182 )
2022-07-04 11:26:26 +02:00
Frederick Stein
ab3d7a32b3
Add wb97x2 (Anna Hehn) ( #2030 )
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* Add xc sections of the wB97X-2 functional (Anna Hehn)
* Adjust thresholds
2022-03-28 16:23:52 +02:00
