KG: towards atomic integration grid
Disable k-point extrapolation tests
Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
More STO expansions: now covers all ADF basis sets
Quickstep: STO-NG basis sets
First step towards CP2K-SIRIUS interface
Correct mixed up scaling parameters in wB97X-V functional
Correct definition of wB97X-V functional in test (Yuezhi Mao)
Adjust tolerances
Adjust tolerance
Adjust tolerance
ALMO Bug fix: correct badly designed if-clause
Adjust RMA-3D test result
Coding conventions: CPABORT
ALMO Update (Rustam Khalliulin)
Bug fix for atomic Slater density (Rustam Khaliullin)
Atom output: align values
Atom pseudopotential fit: reduce output
Atom pseudopotential fit output: additional info
Add scaling parameter to input for pseudopotential optimization
Remove unused parameter
New objective function for pseudopotential optimization, reset regtests
doxify: use \return for return values (Tiziano Mueller)
Add some comments
Reduce max derviatve of Ylm needed.
Make dummy routine dcy_lm standard compatible
Update derivatives of spherical harmonics:
global_types: drop unused id_nr and the global last_globenv_id (Tiziano
scf_control_types: say which SCF_GUESS is not supported with OT (Tiziano
Make old_dir non-optional (Tiziano Mueller)
wannier90: simplify utility function (Tiziano Mueller)
Don't use minimum image convention in DFTB, reset regtests
Add missing coefficient for Si aug-pop basis
Refactoring of KG code:
Adjust regtest tolerance (LRI-KG)
Change default for "Type of DKH transformation" to ATOM
Adjust tolerance
OpenMP fixes
Fix access to not associated lri_env pointer, regtests
Update regtest ref values and tolerances
LRI: fix bug with parallel ppl neighbour list
LRI Update:
Add comment on SIC PBC correction
Add empirical "plus" basis to pop sets for calculations
Auto-basis: ADMM (code not activated)
Disentangle PACKAGES (grid-pw)
Remove variable istate and CPASSERT clause
Refactoring: remove stop_memory, rename module termination
Enable auto basis for RI_AUX (RI-MP2/RPA/GW)
more coding conventions
Adjust regtest file to basis set definition
coding conventions
Basis sets: change all old style input in regtests.
KG: Stress tensor for GGA kinetic energy functionals
One more variable array has to be allocatable.
Change regtest and benchmark input file to new style of BASIS_SET input.
BASIS_SET input: disable old style for AUX_FIT and LRI basis sets.
Make input variable allocatable
Correct regtest reference energy
Pretty
Include of XC-section from data/xc_section possible
Allow for not allocated variables at input.
LRI: simplify density weighting in far field term
LRI: remove redundant integral calculations, compress 3 index integrals
LRI: reduce memory footprint
LRI: optimize parallel collocate and integrate
LRI: exact one center expansion
New options for LRI distant pair approximation (2 regtests)
Bug fix, set energy in no HFX case (introduced in commit 18118)
Remove debug statement
Bug fixes for multiple HFX sections, LSD and incore LSD,
Adjust regtest tolerance
Bug fix for parallel runs
Add regtest input file
Fix bug in OT initialization for small molecules with high multiplicity
More robust input for recently comitted Molecule Correction to DFT-D3
Intermolecular D3 correction for KG method
Eva Perlt (Bonn): new B97 paramtrization + short range D3 correction
Bug fix: Grimme D3 C9 term: use original parameter
LRI: distant pair approximation (basic implementation)
LRIGPW: bug fixes for memory leaks and OpenMP dependencies
LRIGPW: Critical section, reset one regtest
LRIGPW: Allocation bug fix for OpenMP
LRIGPW: screening for three index integral contraction, OpenMP code
LRIGPW: refactoring of KS build
remove debug statement
LRIGPW: refactoring of memory usage, reduce memory footprint
Some optimizations on abc_contract
Fist + peridoic displacement field: bug fix forces
RIGPW: minor adjustments
RIGPW: forces and parallelization
Prettify
More towards a complete RIGPW method implementation
MC cluster moves bug fix + 1 new regtest (Himanshu Goel)
Towards RI-GPW method, LRI basis input only with BASIS_SET possible.
Fix Bug #46 (Alrik Stegmaier): increase string length for XC reference
Name special k-points in band structure calculation
All electron crystal basis sets (Bredow, Bonn)
Kpoint symmetry: time reversal symmetry applied
K-points: time reversal symmetry and relativistic corrections