Notable project changes since release 1.3.1 (2017-02-22).
- CI optimizer to locate conical intersections
- 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.
- 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).
- 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.
- Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.
- 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
- 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
- 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
- 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
- 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
- On-site potentials added
- Support for extended tight binding (xTB) Hamiltonian via tblite library
- DFTBPLUS_PARAM_DIR for searching Slater-Koster parameter files, solvation parameter files, and xTB parameter files
- Atomic potential responses (enables atom resolved response kernel evaluation and condensed Fukui functions)
- Internal changes for response evaluation for DFTB ground state hamiltonians (except self-consistent dispersion) with molecular, periodic and helical boundary conditions.
- Stratmann solver for excited state, including range separated calculations
- Rational function geometry optimization driver
- ChIMES force field corrections of the repulsive potentials implemented
- New geometry optimization drivers with coupled cartesian and lattice parameter optimization
- Source tree reorganised to match the Fortran package manager preferred structure.
- Updated parser version to 10.
- Replace backend to implement DFT-D3 dispersion correction. Use s-dftd3 instead of dftd3-lib. Option
WITH_DFTD3is removed and replaced withWITH_SDFTD3.
- CM5 correction added with incorrect sign to charge populations
- External fields disabled for XLBOMD
- self-consistent DFT-D4 uses populations instead of partial charges in potential shift, energy expression and derivatives
- Number of electrons for Fixed / spin-common Fermi energies and transport in results.tag
- D3(BJ)-ATM calculator was not being passed the exponent for ATM zero damping calculations
- LBFGS implementation fixed in new geometry optimization driver
- 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)
- DFT-D4 can now be evaluated self-consistently within the SCC procedure
- Self-consistent DFT-D4 with REKS
- Upgraded to libMBD 0.12.1 (TS-forces are calculated analytically)
- Fix bug in binary eigenvector output in non-MPI builds (only eigenvectors belonging to 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)
- 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
- 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)
- 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
- Stress tensor is now calculated with Slater-Kirkwood dispersion
- Cube format closer to the files expected by several external tools
- 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
- 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)
- 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
- 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.
- Updated parser version to 7.
- Orbital-resolved projected eigenstates (shell-resolved were correct)
- Corrected Orbital to Shell naming conventions
- Option for removing translational and rotational degrees of freedom in modes.
- H5 correction for hydrogen bonds.
- Updated parser version to 6.
- Syntax for H5 and DampedHX corrections for hydrogen bonds unified.
- 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.
- 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.
- 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.
- 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).
- Add dptools toolkit.
- Convert to LGPL 3 license.
- Restructure source tree.
- Streamline autotest suite and build system.
- Skip irrelevant tests that give false positives for particular compilation modes.
- Make geometry writing in gen and xyz files consistent.