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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
..
Allegro enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00
DFTB additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein 2018-12-29 15:30:46 +01:00
Fist/UO2 Introduce force field database for Fist 2022-12-14 17:05:33 +01:00
NequIP enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00
NNP/bulkH2O-jcp2020-cnnp precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
xc_section example CAM-B3LYP XC section (#2687) 2023-03-16 15:51:23 +01:00
AcPP1_POTENTIALS data: reformat some basissets/pseudos with the new linter 2021-06-17 15:57:56 +02:00
ALL_BASIS_SETS fixed basis: ANO-DZ for Si (BASIS_SET), and DZVP-GTH-BLYP for Li (ALL_BASIS_SETS) 2016-11-10 15:34:43 +00:00
ALL_POTENTIALS data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I 2021-03-23 10:39:12 +01:00
BASIS_ADMM Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
BASIS_ADMM_MOLOPT Auxiliary Basis Sets Optimised from Molecular Calculations (Sanliang Ling & Ben Slater) 2015-03-02 08:20:29 +00:00
BASIS_ADMM_UZH K ADMM basis (#2367) 2022-10-21 15:20:12 +02:00
BASIS_ccGRB_UZH PP and Basis Sets (#1551) 2021-06-07 11:52:12 +02:00
BASIS_def2_QZVP_RI_ALL def2-QZVP basis for performing GW100 test 2017-06-27 11:58:54 +00:00
BASIS_LRIGPW_AUXMOLOPT LRIGPW: auxiliary basis sets 2016-12-19 14:16:57 +00:00
BASIS_MINBAS Some small updates and fixes (#2683) 2023-03-14 17:42:11 +01:00
BASIS_MINIX Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
BASIS_MOLOPT Fix typo 2020-03-12 16:48:53 +01:00
BASIS_MOLOPT_AcPP1 data: reformat some basissets/pseudos with the new linter 2021-06-17 15:57:56 +02:00
BASIS_MOLOPT_LnPP1 PP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665) 2019-12-04 13:58:04 +01:00
BASIS_MOLOPT_LnPP2 LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) 2022-12-23 12:58:57 +01:00
BASIS_MOLOPT_UCL BASIS_MOLOPT_UCL: add aliases with valence-electron count 2018-03-16 16:26:12 +00:00
BASIS_MOLOPT_UZH xTB and sTDA cutoff for short range Coulomb term (#2273) 2022-09-06 17:29:53 +02:00
BASIS_pob data: add pob-rev2 basis sets and ECP (#2315) 2022-10-05 17:40:43 +02:00
BASIS_RI_cc-TZ Data: Add cc basis sets 2019-11-07 12:42:51 +01:00
BASIS_SET Response properties and Harris functionals (#706) 2020-01-06 21:34:36 +01:00
BASIS_ZIJLSTRA Update DOI resolver 2020-02-10 10:27:05 +01:00
dftd3.dat Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
ECP_POTENTIALS Atom code: read and process UPF files (norm-conserving, local and 2016-02-16 10:31:33 +00:00
ECP_POTENTIALS_pob-TZVP-rev2 data: add pob-rev2 basis sets and ECP (#2315) 2022-10-05 17:40:43 +02:00
EMSL_BASIS_SETS Further changes for NewtonX interface 2022-12-09 11:41:43 +01:00
GTH_BASIS_SETS Add alias names with the information about the valid valence electron number 2016-08-13 07:36:49 +00:00
GTH_POTENTIALS Sync the CP2K GTH PP database file with the cp2k-data repository 2023-06-26 16:05:19 +02:00
GTH_SOC_POTENTIALS Read SOC parameters for GTH PP database file 2023-07-03 09:20:33 +02:00
HF_POTENTIALS Assign default pseudo-potential for each element 2015-04-09 08:58:40 +00:00
HFX_BASIS Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
LnPP1_POTENTIALS Ln PP file bug fix (#1002) 2020-07-24 11:44:20 +02:00
LnPP2_POTENTIALS New set of PP and basis sets for Lanthanides (#2472) 2022-12-22 16:59:22 +01:00
MM_POTENTIAL Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
NLCC_POTENTIALS NLCC Documentation and Data (Tiziano Mueller) 2016-05-31 11:59:15 +00:00
nm12_parameters.xml Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
POTENTIAL Update POTENTIAL file with the changes in GTH_POTENTIALS 2023-06-26 16:05:19 +02:00
POTENTIAL_UZH GAPW: towards response and TDDFT forces (#2345) 2022-10-13 17:06:19 +02:00
README.md Conventions: Ignore README.md in data directory 2020-11-13 13:43:35 +01:00
rVV10_kernel_table.dat Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
t_c_g.dat Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
t_sh_p_s_c.dat Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
vdW_kernel_table.dat Move simulation parameters into separate data directory 2014-10-02 15:18:16 +00:00
xTB_parameters CP2K code conventions 2019-03-19 09:15:06 +01:00

README.md

Curated Collection of Parameter Data Files

Note that some files are copies of other. Please run make data to reconcile.