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54 commits

Author SHA1 Message Date
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
Frederick Stein
a3c0186439 LibXC: Add section for every functional 
SIRIUS: Append XC_ to LibXC functional names if absent
 2021-03-05 15:56:24 +01:00
Matthias Krack
02bf815148 Sync GTH PP database file with cp2k-data project 2021-02-12 18:01:54 +01:00
Frederick Stein
c2e23c5e90
data: Fix EMSL_BASIS_SETS (#1341) 2021-01-29 14:14:22 +01:00
Christoph Schran
c24a65d155
NNP: Neural Network Potential force environment 
Add implementation of Behler-Parrinello HD-NNPs
Contributions by F. Brieuc, O. Marsalek, H. Forbert are acknowledged.
 2020-11-13 15:04:57 +01:00
Ole Schütt
5fd1891526 Conventions: Ignore README.md in data directory 2020-11-13 13:43:35 +01:00
Juerg Hutter
0fac27b758
Ln PP file bug fix (#1002) 
* PW_HFX: add short range interaction potentials

* Refactoring of PW HFX routine

* Lu PP fix last droped line
 2020-07-24 11:44:20 +02:00
Juerg Hutter
3d46332ecf
Adjust electronic configuration for Ce/Gd, used in initial guess only (#959) 
* PW_HFX: add short range interaction potentials

* Refactoring of PW HFX routine

* Adjust PP valence electron settings for Ce and Gd
 2020-06-25 17:35:48 +02:00
Eisuke Kawashima
d7638b74c1 Fix def2-SVP basis for hydrogen 
Polarization function was not included, i.e., def2-SV(P)

https://www.basissetexchange.org/basis/def2-sv(p)/format/cp2k/?version=1&elements=1
https://www.basissetexchange.org/basis/def2-svp/format/cp2k/?version=1&elements=1
 2020-04-22 12:25:09 +02:00
Eisuke Kawashima
40b9ef4da9 Fix typo 2020-03-12 16:48:53 +01:00
Matthias Krack
552c70dd21 Add GTH-PP and MOLOPT basis set for U to database 2020-03-04 11:54:33 +01:00
Eisuke Kawashima
c772d90f30 Update DOI resolver 
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2020-02-10 10:27:05 +01:00
Juerg Hutter
8a724e3728
Response properties and Harris functionals (#706) 
* Energy Correction moved to DFT section, new regtests

Towards Harris Functional Forces

Harris force: CPKS equations

Harris Forces Debug Code

Harris functional + external field and dipole

Harris forces: refactoring, CPKS solver

* Response: HFX and ADMM-HFX

Linear response: HFX and ADMM

* Debug Linres regtest adjustments

* Refactoring of hfx_derivatives: from mp2 specific to response

* Harris: HFX+ADMM ground state (1. part)

Harris forces for ADMM (not debugged)

* Harris functional using linear scaling methods

* Harris: solver and MAO
 2020-01-06 21:34:36 +01:00
Juerg Hutter
ea85a9539b
PP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665) 
https://doi.org/10.1021/acs.jctc.9b00553
 2019-12-04 13:58:04 +01:00
Matthias Krack
cb46e3b815 Fix unit conversion for non-local vdW cutoff 2019-11-19 13:15:57 +01:00
Frederick Stein
7766285957 Data: Add cc basis sets 
cc basis sets for Li
DZ, QZ, aug-TZ for H, C, N, O

basis sets from M. del Ben, J. Hutter, J. VandeVondele, JCTC 2013, 9, 2654-2671
 2019-11-07 12:42:51 +01:00
Juerg Hutter
74ef05b96a
vdW-DF functionals data files (#559) 
* vdW-DF functionals data files

* Remove non-ASCII character
 2019-09-13 16:59:01 +02:00
Juerg Hutter
ec01bc2fbd
gCP potentials and Short range bond correction for vdW D3 method (general formula) (#417) 
* Short range bond correction for vdW D3 method, parameterize general formula

* gCP potentials input

* gCP energy/forces

* Debug forces

* gCP method

* Update to latest trunk version

* Adjust input interface

* Copyright banner and remove replicated file
 2019-06-17 17:07:29 +02:00
Juerg Hutter
94083a8ee1 CP2K code conventions 2019-03-19 09:15:06 +01:00
Juerg Hutter
841ab0f2eb Bug fixes, consistent parameters, disabled CN term (forces not debugged) 2019-03-19 09:15:06 +01:00
Juerg Hutter
b806f0e02c Initial code for the xTB method (not yet working) 2019-03-19 09:15:06 +01:00
Robert Schade
aefd677b07 data: add missing pob-DZVP/TZVPP, pc-*, Def2-SV, G-311++G basis sets 
files have been prepared by Patrick Müller <patrick.mueller@uni-paderborn.de>

6-311++G(3df,3pd)
K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).

pc-1,pc-2,pc-3,pc-4
K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).

Def2-SV(P)
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

pob-DZVP
H Li Be B C N O F Na Mg Al Si P S Cl K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. Priv. Commun.

pob-TZVPP
H Li Be O F Na Si S Cl K Ca Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153
 2019-02-26 13:35:20 +01:00
Robert Schade
70c84df1d3 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
Tiziano Müller
4376b9e362 BASIS_pob-TZVP: fix misplaced 0 
svn-origin-rev: 18330
 2018-03-19 15:27:38 +00:00
Tiziano Müller
c5ea1a749b BASIS_MOLOPT_UCL: add aliases with valence-electron count 
svn-origin-rev: 18326
 2018-03-16 16:26:12 +00:00
Jürg Hutter
89bcd05c79 Add missing coefficient for Si aug-pop basis 
svn-origin-rev: 18248
 2018-02-02 13:47:27 +00:00
Jürg Hutter
8c3e7a81f4 Add empirical "plus" basis to pop sets for calculations 
of higher accuracy and especially for metals


svn-origin-rev: 18194
 2018-01-08 09:45:15 +00:00
Jürg Hutter
179c601326 Include of XC-section from data/xc_section possible 
svn-origin-rev: 18148
 2017-11-28 14:13:28 +00:00
Jürg Hutter
163f3ce0bf All electron crystal basis sets (Bredow, Bonn) 
svn-origin-rev: 17983
 2017-07-21 11:39:44 +00:00
Jan Wilhelm
43dc85c198 def2-QZVP basis for performing GW100 test 
svn-origin-rev: 17968
 2017-06-27 11:58:54 +00:00
Dorothea Golze
74efd482c9 LRIGPW: auxiliary basis sets 
svn-origin-rev: 17638
 2016-12-19 14:16:57 +00:00
Vladimir Rybkin
4287be85ca fixed basis: ANO-DZ for Si (BASIS_SET), and DZVP-GTH-BLYP for Li (ALL_BASIS_SETS) 
svn-origin-rev: 17545
 2016-11-10 15:34:43 +00:00
Jürg Hutter
51a9f5d6c4 Extension of MOLOPT basis sets by Sanliang Ling & Ben Slater 
svn-origin-rev: 17512
 2016-11-01 13:57:44 +00:00
Matthias Krack
524a538d1f Sync with GTH PP database 
svn-origin-rev: 17492
 2016-10-21 16:55:32 +00:00
Matthias Krack
22ad1eafb9 Add alias names with the information about the valid valence electron number 
svn-origin-rev: 17245
 2016-08-13 07:36:49 +00:00
Matthias Krack
e82388c9b0 Sync with the GTH potential database and recover default GTH PP selection 
svn-origin-rev: 17241
 2016-08-12 16:17:03 +00:00
Matthias Krack
00f2238374 Patch Ce-q12 
svn-origin-rev: 17233
 2016-08-11 13:19:45 +00:00
Matthias Krack
13afb06c8e Syncronize data files with the potential database (Lanthanides added) 
svn-origin-rev: 17231
 2016-08-11 12:58:37 +00:00
Ole Schütt
0c26810f7e rebuild data/POTENTIAL 
svn-origin-rev: 16976
 2016-05-31 14:11:22 +00:00
Jürg Hutter
641858f520 NLCC Documentation and Data (Tiziano Mueller) 
svn-origin-rev: 16973
 2016-05-31 11:59:15 +00:00
Jürg Hutter
5f09bbb297 Atom code: read and process UPF files (norm-conserving, local and 
semi-local pseudos only) and ECP potentials.


svn-origin-rev: 16617
 2016-02-16 10:31:33 +00:00
Andreas Glöß
6ee958d887 Make test_formatting pass. 
svn-origin-rev: 15312
 2015-05-12 08:18:07 +00:00
Jürg Hutter
f4e29af9b2 Specify definition of c_core value for NLCC 
svn-origin-rev: 15311
 2015-05-12 07:03:42 +00:00
Ole Schütt
1b82eb0366 Assign default pseudo-potential for each element 
svn-origin-rev: 15226
 2015-04-09 08:58:40 +00:00
Joost VandeVondele
7030355618 Auxiliary Basis Sets Optimised from Molecular Calculations (Sanliang Ling & Ben Slater) 
svn-origin-rev: 15117
 2015-03-02 08:20:29 +00:00