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98 commits

Author SHA1 Message Date
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) 
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 
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) 
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 
- 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 
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) 
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) 
* 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) 
* Fix typo for K admm basis
 2022-10-21 15:20:12 +02:00
Juerg Hutter
cea20fb160
GAPW: towards response and TDDFT forces (#2345) 
* 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) 
* 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) 
* Add xc sections of the wB97X-2 functional (Anna Hehn)

* Adjust thresholds
 2022-03-28 16:23:52 +02:00
Juerg Hutter
2e6367024a
MOLOPT Basis for Au q19, fix Pt q18 (#1969) 2022-02-28 11:46:44 +01:00
Juerg Hutter
b5a86d8dab
Coding conventions (#1581) 
* Coding conventions

* Update DZ/DZP ADMM Basis for S/Cl

* Adjust regtest tolerance
 2021-07-09 15:47:06 +02:00
Tiziano Müller
ad39f48e67 data: reformat some basissets/pseudos with the new linter 2021-06-17 15:57:56 +02:00
Juerg Hutter
3c386f5eed
PP and Basis Sets (#1551) 
* PBE/SCAN/PBE0[GGA/MGGA/HYB] GTH potentials from UZH 2021

* Geometrical Response Basis Valence Set based on UZH GTH PBE0 Potentials
+ correlation consistent augmentation and polarization functions

* ADMM BASIS UZH version 1.0

* BASIS MOLOPT using UZH procedure
 2021-06-07 11:52:12 +02:00
Juerg Hutter
1e5aa65a38
Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments (#1547) 
Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
https://doi.org/10.1021/acs.jctc.1c00026
 2021-05-31 12:09:02 +02:00
Tiziano Müller
3a74a975f6 data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I 
CP2K ignores the parsing error (I guess), other tools are not as forgiving
 2021-03-23 10:39:12 +01:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00