Recent Releases of dftbplus
dftbplus - 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.
- Fortran
Published by aradi about 2 years ago
dftbplus - 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
BinaryAccessTypesoption 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.
- Fortran
Published by aradi over 2 years ago
dftbplus - 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 11abba39b
Corrected units for electrostatic gate potentials in transport
Stratmann solver available without ARPACK
- Fortran
Published by aradi about 3 years ago
dftbplus - 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
- Fortran
Published by aradi almost 4 years ago
dftbplus - Release 20.2.1
Release 20.2.1 (bugfix release for Release 20.2)
- Fortran
Published by aradi about 5 years ago
dftbplus - Release 17.1
First open source release of DFTB+ under LGPL license.
- Fortran
Published by aradi over 8 years ago