- 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
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
* 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
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
* 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
* 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
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
