Activity for Juerg Hutter
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Juerg Hutter committed [r18614]
KG: towards atomic integration grid
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Disable k-point extrapolation tests
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Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
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More STO expansions: now covers all ADF basis sets
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Quickstep: STO-NG basis sets
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First step towards CP2K-SIRIUS interface
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Correct mixed up scaling parameters in wB97X-V functional
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Correct definition of wB97X-V functional in test (Yuezhi Mao)
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Adjust tolerances
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Adjust tolerance
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Adjust tolerance
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ALMO Bug fix: correct badly designed if-clause
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Adjust RMA-3D test result
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Coding conventions: CPABORT
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ALMO Update (Rustam Khalliulin)
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Bug fix for atomic Slater density (Rustam Khaliullin)
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Atom output: align values
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Atom pseudopotential fit: reduce output
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Atom pseudopotential fit output: additional info
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Add scaling parameter to input for pseudopotential optimization
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Remove unused parameter
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New objective function for pseudopotential optimization, reset regtests
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doxify: use \return for return values (Tiziano Mueller)
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Add some comments
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Reduce max derviatve of Ylm needed.
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Make dummy routine dcy_lm standard compatible
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Update derivatives of spherical harmonics:
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global_types: drop unused id_nr and the global last_globenv_id (Tiziano
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scf_control_types: say which SCF_GUESS is not supported with OT (Tiziano
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Make old_dir non-optional (Tiziano Mueller)
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wannier90: simplify utility function (Tiziano Mueller)
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Don't use minimum image convention in DFTB, reset regtests
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Add missing coefficient for Si aug-pop basis
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Refactoring of KG code:
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Adjust regtest tolerance (LRI-KG)
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Change default for "Type of DKH transformation" to ATOM
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Adjust tolerance
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OpenMP fixes
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Fix access to not associated lri_env pointer, regtests
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Update regtest ref values and tolerances
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LRI: fix bug with parallel ppl neighbour list
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LRI Update:
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Add comment on SIC PBC correction
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Add empirical "plus" basis to pop sets for calculations
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Auto-basis: ADMM (code not activated)
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Disentangle PACKAGES (grid-pw)
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Remove variable istate and CPASSERT clause
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Refactoring: remove stop_memory, rename module termination
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Enable auto basis for RI_AUX (RI-MP2/RPA/GW)
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more coding conventions
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Adjust regtest file to basis set definition
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coding conventions
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Basis sets: change all old style input in regtests.
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KG: Stress tensor for GGA kinetic energy functionals
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One more variable array has to be allocatable.
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Change regtest and benchmark input file to new style of BASIS_SET input.
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BASIS_SET input: disable old style for AUX_FIT and LRI basis sets.
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Make input variable allocatable
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Correct regtest reference energy
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Pretty
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Include of XC-section from data/xc_section possible
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Allow for not allocated variables at input.
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LRI: simplify density weighting in far field term
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LRI: remove redundant integral calculations, compress 3 index integrals
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LRI: reduce memory footprint
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LRI: optimize parallel collocate and integrate
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LRI: exact one center expansion
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New options for LRI distant pair approximation (2 regtests)
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Bug fix, set energy in no HFX case (introduced in commit 18118)
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Remove debug statement
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Bug fixes for multiple HFX sections, LSD and incore LSD,
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Adjust regtest tolerance
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Bug fix for parallel runs
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Add regtest input file
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Fix bug in OT initialization for small molecules with high multiplicity
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More robust input for recently comitted Molecule Correction to DFT-D3
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Intermolecular D3 correction for KG method
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Eva Perlt (Bonn): new B97 paramtrization + short range D3 correction
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Bug fix: Grimme D3 C9 term: use original parameter
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LRI: distant pair approximation (basic implementation)
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LRIGPW: bug fixes for memory leaks and OpenMP dependencies
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LRIGPW: Critical section, reset one regtest
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LRIGPW: Allocation bug fix for OpenMP
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LRIGPW: screening for three index integral contraction, OpenMP code
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LRIGPW: refactoring of KS build
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remove debug statement
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LRIGPW: refactoring of memory usage, reduce memory footprint
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Some optimizations on abc_contract
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Fist + peridoic displacement field: bug fix forces
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RIGPW: minor adjustments
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RIGPW: forces and parallelization
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Prettify
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More towards a complete RIGPW method implementation
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MC cluster moves bug fix + 1 new regtest (Himanshu Goel)
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Towards RI-GPW method, LRI basis input only with BASIS_SET possible.
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Fix Bug #46 (Alrik Stegmaier): increase string length for XC reference
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Name special k-points in band structure calculation
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All electron crystal basis sets (Bredow, Bonn)
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Kpoint symmetry: time reversal symmetry applied
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K-points: time reversal symmetry and relativistic corrections
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