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@bhourahine
Latest commit 9038294 Apr 26, 2021 History
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@bhourahine @aradi @awvwgk @inseonglee

Change Log

Notable project changes since release 1.3.1 (2017-02-22).

Unreleased

Added

  • Conductor like screening model (COSMO) implicit solvation model for SCC calculations
  • Printout of cavity information as a cosmo file
  • Extended syntax for selecting atoms in HSD input
  • Static coupled perturbed response for homogeneous electric fields (evaluating molecular electric polarisability)

Changed

  • DFT-D4 can now be evaluated self-consistently within the SCC procedure
  • Self-consistent DFT-D4 with REKS

Fixed

  • Fix bug in binary eigenvector output in non-MPI builds (only eigenvectors belonging to the the first k-point and spin channel were stored)
  • Fix transpose of lattice vectors on return from iPI (thanks to Bingqing Cheng and Edgar Engel)

20.2.1 (2020-12-07)

Fixed

  • Lattice derivatives are now correctly written into detailed.out
  • Upgraded to libNEGF version 1.0.1 fixing usage of uninitialized variables
  • Removed '-heap-arrays' option from ifort compiler options to work around Intel compiler bug causing steadily increasing memory consumption during long runs

20.2 (2020-11-17)

Added

  • Many body and Tkatchenko-Scheffler dispersion
  • Delta DFTB for lowest singlet excitated state
  • Electron transport for system with colinear spin polarisation
  • Phonon transport calculations with new code
  • Linear response gradients for spin polarisation
  • FIRE geometry optimizer
  • Simple D3-dispersion implementation (can be used without needing the external D3-library)

Changed

  • MPI parallelisation for UFF, Slater-Kirkwood and DFT-D4 dispersion
  • OMP parallelisation for UFF and Slater-Kirkwood dispersion
  • Option to take quasi-Newton steps in lBFGS (set as default)
  • CMake cache variable names in accordance with CMake devel documentation

Fixed

  • Stress tensor is now calculated with Slater-Kirkwood dispersion
  • Cube format closer to the files expected by several external tools

20.1 (2020-07-22)

Added

  • REKS (spin-Restricted Ensemble Kohn-Sham) calculations for ground and low-lying exited states
  • Support for meta-dynamics in MD via the Plumed library
  • Option to set mass of atoms in the modes code input file (syntax matches existing DFTB+ feature)
  • Use of processor groups with transport calculations, enabling better parallelism for systems that need k-points
  • Reading of input coordinates in XYZ format
  • Reading of input coordinates in the VASP POSCAR format
  • The DFT-D4 dispersion model
  • Helical geometries supported for non-SCC calculations
  • Generalised Born (GB) and Analytical Linearised Poisson-Boltzmann (ALPB) implicit solvation models for SCC calculations
  • Non-polar solvent accessible surface area solvation model
  • Particle-particle random-phase approximation available for suitable excitation calculations
  • Range separated excited state calculations for spin free singlet systems
  • New algorithm for the ground state range-separated hamiltonian
  • Real time electronic and coupled electron-ion Ehrenfest dynamics

Changed

  • New build system using CMake (the old makefile system has been retired)
  • Input in GEN format now strictly follows the description in the manual
  • Versioned format for transport contact shift files (backward compatible), also enables the Fermi energy to be read directly from the contact file.
  • Removed residual XML input (leaving detailed.xml export, depreciating the undocumented <<! tag in HSD)
  • Output of energies clarified (total energy when electron entropy is not available, Mermin free energy when it is and force related energy when the energy associated with Helmann-Feynman forces is available)
  • API extended for MPI parallel calculations and interfaces added to obtain API version and DFTB+ release.
  • Poisson solver available without libNEGF enabled compilation
  • Parser input can now be set according to the code release version (20.1)

Fixed

  • Correct update of block Mulliken population for onsite correction with range-separation hybrid DFTB.
  • MD temperature profiles that do not start with an initial constant temperature
  • Free energy for PEXSI calculations
  • ELSI calculations for spin-orbit and onsite corrected corrections

19.1 (2019-07-01)

Added

  • Non-equilibrium Green's function transport.
  • Use of the ELSI library.
  • Ability to perform ground state MD with excitation energies.
  • Caching for transition charges in excited state.
  • DFTB+ can be compiled as a library and accessed via high level API (version number is in the file api/mm/API_VERSION below the main directory).
  • Onsite corrected hamiltonian for ground state energies.
  • Range-separated hybrid DFTB.
  • GPU acceleration using the MAGMA library for eigensolution. WARNING: this is currently an experimental feature, so should be used with care.
  • Labelling of atomic orbital choices in output.
  • Halogen X correction.

Changed

  • Updated parser version to 7.

Fixed

  • Orbital-resolved projected eigenstates (shell-resolved were correct)
  • Corrected Orbital to Shell naming conventions

18.2 (2018-08-19)

Added

  • Option for removing translational and rotational degrees of freedom in modes.
  • H5 correction for hydrogen bonds.

Changed

  • Updated parser version to 6.
  • Syntax for H5 and DampedHX corrections for hydrogen bonds unified.

Fixed

  • Compilation when socket interface disabled.
  • Stress tensor evaluation for 3rd order DFTB.
  • Tollerance keyword typo.
  • Corrected erroneous Lennard-Jones-dispersion for periodic cases (broken since release 1.3)
  • Forces/stresses for dual spin orbit.

18.1 (2018-03-02)

Added

  • MPI-parallelism.
  • Various user settings for MPI-parallelism.
  • Improved thread-parallelism.
  • LBGFS geometry driver.
  • Evaluation of electrostatic potentials at specified points in space.
  • Blurred external charges for periodic systems.
  • Option to read/write restart charges as ASCII text.
  • Timer for collecting timings and printing them at program end.
  • Tolerance of Ewald summation can be set in user input.
  • Shutdown possibility when using socket driver.
  • Header for code prints release / git commit version information.
  • Warning when downloading license incompatible external components.
  • Tool straingen for distorting gen-files.

Changed

  • Using allocatables instead of pointers where possible.
  • Change to use the Fypp-preprocessor.
  • Excited state (non-force) properties for multiple excitations.
  • Broyden-mixer does not use file I/O.
  • Source code documentation is Ford-compatible.
  • Various refactorings to improve on modularity and code clarity.

Fixed

  • Keyword Atoms in modes_in.hsd consider only the first specified entry.
  • Excited window selection in Cassida time-dependent calculation.
  • Formatting of eigenvalues and fillings in detailed.out and band.out
  • iPI socket interface with cluster geometries fixed (protocol contains redundant lattice information in these cases).

17.1 (2017-06-16)

Added

  • Add dptools toolkit.

Changed

  • Convert to LGPL 3 license.
  • Restructure source tree.
  • Streamline autotest suite and build system.

Fixed

  • Skip irrelevant tests that give false positives for particular compilation modes.
  • Make geometry writing in gen and xyz files consistent.