Release 25.1

Added

• MPI-parallelization of Waveplot

• Generalization of mixers to also handle complex density matrices

• General range-separated, long-range corrected CAM hybrid functionals for
  ground-state periodic systems (MPI-parallel Fock-type exchange and energy
  gradient construction by neighbour-list and matrix-multiplication based
  algorithms)

• Generalization of non-periodic, ground-state LC-DFTB Hamiltonian to general
  range-separated, long-range corrected CAM hybrid functionals
  (MPI-parallelization of matrix-multiplication based Fock-type exchange
  construction, MPI-parallel matrix-multiplication based energy gradient
  evaluation, restart of matrix-multiplication based hybrid-DFTB calculations)

• Hybrid functionals for (molecular) non-collinear spin groundstate

• Electronic constraints on arbitrary regions, targeting the electronic ground
  state by determining a self-consistent constraint potential (restricted to
  Mulliken populations at the moment)

• Density Matrix construction on GPU using MAGMA-BLAS routines

• More control over output of data and band structures during MD calculations.
  By default, requesting printing of atomic charges, energies or forces in the
  input leads them to also be included in the md.out file.

• Printing of atom-resolved dispersion energies in detailed.out

• MAGMA GPU accelerated solver for the modes code

• Explicit keyword for gaussian electron temperature smearing (MP order 0)

• Linear response derivatives for atom positions (DFTB1/DFTB2 only) for cluster
  boundary conditions in low symmetry (non-degenerate) systems (and currently
  not MPI parallel)

• Addition of developer documentation for code internals in doc/dftb+/code/

• Optional GPU acceleration for the modes code via the MAGMA library and support
  for the divide and conquer and relatively robust LAPACK solvers

• ASI interface for accessing H, S and density matrix

Changed

• Components of xtb energies are now resolved

• Use least squares solution instead of inversion for XLBOMD force corrections

• Raise error if a non-SCC calculation is using hybrid functionals

• Raise a warning if neither the input of parser version is set in the input

• Degeneracy tolerance for perturbation theory switched to absolute tolerance of
  differences between eigenvalues.

Fixed

• Incorrect superposition of atomic densities written by Waveplot

• SK-file parser extra-/spline-tag sequence dependent

• Incorrect excited gradients for spin-polarized long-range corrected
  linear-response TD-DFTB calculations.

• Temporarily remove free energy for Delta-DFTB calculations, as this is not
  formally derived in the general case.

• DeltaDFTB purified forces used correctly.

• COSMO solvent models had a bug leading to the energy showing a dependence on
  the ordering of the atoms in the system.

• The GBSA model had a bug, leading to differences for various GFN models from
  xTB results (also affects DFTB hamiltonians).

• Solvents where RadiiScaling was specified with a unit conversion were scaled
  by the square of the conversion. Affects calculations using constructs of the
  form: Radii = * [AA] = {} where * is Values, vanDerWaalsRadiiBondi
  vanDerWaalsRadiiCosmo or vanDerWaalsRadiiD3

• Corrected the order of Methfessel-Paxton filling. It was producing filling
  that was 1 order lower than the one requested in the input. This is probably
  safe in most applications, the lowest order beyond Gauss smearing (0th order)
  is default for several other codes and already has linear and quadratic
  independence of the free energy wrt temperature. Default for Methfessel-Paxton
  smearing is now set to 1 (matching the results from the old default value).

• Remove duplicate printing of internal energy in results.tag

• Correct testing for incompatible Poisson boundary overrides when only one side
  of the box is marked as periodic

• Geometry error for periodic structures with open boundary contacts

• Enable CI test cases and fix a parser bug

• Fix backward compatibility bug from release 22.2 which led to dftb_pin.hsd
  files containing obsolete keywords

Release 24.1

Added

• CI optimizer to locate conical intersections

Fixed

• Memory leak for MPI enabled code with many geometric steps.

• API call to setExternalCharges was not marking calculation to be re-evaluated.

• Calls to setExternalCharges were failing if number of external charges changes.

Release 23.1

Added

• Non-adiabatic coupling vectors for linear response calculations

• Hellmann-Feynman testing for the xTB hamiltonian dipoles

• Born charges and derivatives can now be calculated for a subset of the desired atoms (similar to the Hessian).

Changed

• Binary output is done using stream I/O to enable processing of those files in Python or C. The BinaryAccessTypes option can be used to restore the old (compiler dependent) sequential I/O.

Fixed

• Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.

Release 22.2

Added

• Born charges and polarizability derivatives from finite difference derivatives.

• Infrared and Raman intensities from the modes code.

• Spin-orbit coupling for xTB

• Dual American and British English spelling for various input keywords

Fixed

• Onsite and +U potentials in real time-propagation, which was broken in October 2019 by commit 11abba3

• Corrected units for electrostatic gate potentials in transport

• Stratmann solver available without ARPACK

Release 22.1

Added

• Real time electronic dynamics for xTB Hamiltonian

• Real time electronic dynamics for range separated DFTB

• Support for MPI-parallel GPU accelerated calculations via ELPA/ELSI library

• (Optionally) rescale externally applied fields and dipole moments
  when implicit solvents are used

• Enable lattice constraints in new geometry optimization driver

• Dynamic polarizability and response kernel at finite frequencies

• API call for CM5 charges

• Numerical Hessian calculation can be split over multiple runs

Changed

• PLUMED simulations may deliver due to an incompatible change in version 2.8.0
  of the external PLUMED library slightly different results as before. See also
  the change log of PLUMED 2.8.

• Allow electric fields in periodic systems even when interactions
  cross the sawtooth in the field

• Allow printing of dipole moments, even in cases where the absolute
  value is ill-defined (charged systems or periodic cases), but its
  derivative may be meaningful.

• Use the DFTB+ xyz writer for the modes program, removing the
  XMakemol output option.

• Re-enable q=0 (sawtooth) electric fields for periodic/helical structures

Fixed

• incorrect atomic mass unit for xTB calculations

• electronic temperature read for Green's function solver

• MPI code for spin polarised metallic perturbation at q=0 for spin
  polarized molecules with processor groups

Release 21.2

Release 21.2

Release 21.1

Release 21.1

Release 20.2.1

Release 20.2.1 (bugfix release for Release 20.2)

Release 20.2

Release 20.2

Release 20.1

Release 20.1