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Branch: master
Commits on Jun 20, 2019
  1. xTB print Hartree potential and Efield (#426)

    juerghutter committed Jun 20, 2019
    * xTB print Hartree potential and Efield
    
    * Adjust dynamic size of array
  2. Atom Label (#424)

    juerghutter committed Jun 20, 2019
    * Add Atom Label to basis set output
    
    * Pretty
Commits on Jun 17, 2019
  1. gCP potentials and Short range bond correction for vdW D3 method (ge…

    juerghutter committed Jun 17, 2019
    …neral 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
  2. Adjust tolerance (#415)

    juerghutter committed Jun 17, 2019
    * xTB regtests refactored
    
    * Adjust debug settings
    
    * Adjust regtest target value
    
    * Adjust tolerance
Commits on Jun 14, 2019
  1. CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414)

    juerghutter committed Jun 14, 2019
    * xTB regtests refactored
    
    * Adjust debug settings
    
    * Adjust regtest target value
    
    * xTB: check for large atomic charges
    OT: make CORE initial guess available
    xTB: make CORE guess default
    
    * Release FM structure created in CORE guess
    
    * Adjust tolerance
Commits on Jun 11, 2019
  1. FM library: bug in leading dimension (#408)

    juerghutter committed Jun 11, 2019
    * xTB regtests refactored
    
    * Adjust debug settings
    
    * Adjust regtest target value
    
    * FM library: fix leading dimension for structures created by template,
    use leading dimension in LAPACK calls correctly.
Commits on Jun 7, 2019
  1. xTB regtests refactored (#406)

    juerghutter committed Jun 7, 2019
    * xTB regtests refactored
    
    * Adjust debug settings
    
    * Adjust regtest target value
Commits on Jun 5, 2019
  1. Update print logic

    juerghutter committed May 29, 2019
Commits on May 29, 2019
  1. xTB input: allow for small/capital element symbols (#394)

    juerghutter committed May 29, 2019
    * Make xTB input more flexible with atom symbol, refactoring
    
    * Update print logic
  2. Bug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392)

    juerghutter committed May 29, 2019
    some regtests have been updated
Commits on May 24, 2019
  1. Bug fix for LSD kernel, LDA Triplets, update of 6 regtests (#382)

    juerghutter committed May 24, 2019
    * Bug fix for LSD kernel, LDA Triplets, update of 6 regtests
    
    * Fix memory leak, adjust tollerance for regtest
Commits on May 17, 2019
Commits on May 15, 2019
  1. Fix unassigned variable bug in stress tensor for TB efield calculatio…

    juerghutter committed May 15, 2019
    …ns. (#362)
    
    * Fix unassigned variable bug in stress tensor for TB efield calculations.
    
    * Prettify
Commits on May 10, 2019
Commits on May 7, 2019
Commits on May 6, 2019
  1. Regtest xTB vib: tighter SCF convergence to make results less depende…

    juerghutter committed May 6, 2019
    …nt on parallel layout (#339)
    
    * Tight SCF convergence makes regtest more stable in parallel runs
    
    * UPF: re-adjust some parameters
    
    * Adjust regtest value and accuracy
Commits on May 2, 2019
  1. Current (#335)

    juerghutter committed May 2, 2019
    * UPF pseudo HGH type energy correct, forces stress missing
    
    * Forces and Stress for UPF HGH potentials
    
    * Fit local PP directly
    
    * Add UPF regtests
    
    * Regtests are not very stable (compiler)
    
    * Adjust accuracy
Commits on Apr 18, 2019
Commits on Apr 10, 2019
  1. Merge pull request #295 from juerghutter/CURRENT

    juerghutter committed Apr 10, 2019
    xTB: remove exessive memory allocation
Commits on Apr 8, 2019
Commits on Apr 2, 2019
Commits on Mar 21, 2019
Commits on Mar 20, 2019
Commits on Mar 19, 2019
  1. Bug fixes: detected by sdbg runs using gcc 8.3

    juerghutter committed Mar 18, 2019
    missing NULLIFY of pointer array
    SQRT of negative number in LS code.
  2. CP2K code conventions

    juerghutter committed Mar 18, 2019
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