Releases: qcserenity/serenity
Releases · qcserenity/serenity
Release 1.6.3
Release 1.6.3 (29.04.2025)
Functionalities
- Made spin symmetry breaking for unrestricted initial guesses an input switch (Anton Rikus)
- CC2/ADC(2) transition dipole moments and FDE couplings are now written to disk (Anton Rikus)
Bug Fixes
- Made
uncoupledSubspacekeyword of the LRSCFTask work with CC2/ADC(2) (Anton Rikus) - Fixed incorrect determination of the number of core orbitals (Moritz Bensberg)
Technical Features
- Replaced Lapack as Eigen backend in Python wheels by oneAPI MKL (Anton Rikus)
couple.pyscript cleanup, accessible from Python submodule qcserenity.serenipy (Anton Rikus)- Global print levels, FXDTask results and LRSCFTask couplings Python-accessible (Anton Rikus)
Release 1.6.2
Release 1.6.2 (21.02.2025)
Functionalities
- Designable density functionals in the input by mixing basic functionals (Anton Rikus)
- Stabilized Quasi-Newton Method (SQNM) optimizer for minima (Thorben Wiegmann)
- Added WF in DFT geometry optimizations for HF (Thorben Wiegmann)
- CHELPG and CM5 partial charges (Thorben Wiegmann)
- Approximate embedding electrostatics via partial charges (Lars Hellmann)
- Approximate embedding via the Loewdin expansion of kinetic energy expectation values
computed from non-orthogonal Slater determinants (Denis G. Artiukhin) - TDDFT Gradients: restricted/unrestricted, LDA/GGA/hybrid and range-separated functionals, CIS/TDA/TDHF as well,
RI-J possible, but so far only for an isolated system (Anton Rikus) - Added tasks for exporting and importing solvation models with corresponding solvent cavities and charges
to/from files that can be used by Serenity (Lukas Paetow) - Transition, particle and hole densities can also be plotted for subsystem TDDFT (Anton Rikus)
- Transition and excited state densities from CC2/ADC(2) can be plotted (Anton Rikus)
- Read in external grid potential (Leon Fischer)
- Added a task that writes FCI dump files (Moritz Bensberg).
- Added a task that runs top-down embedding calculations without SCF-based orbital relaxation after subsystem
partitioning (Moritz Bensberg). - Added a new embedding flavor, ALMO-MSDFT (Lukas Lampe).
Technical Features
- Added classes for easier calculation of gradient contributions from two-electron
integrals using the RI approximation and from one-electron integrals (Anton Rikus) - Basis files can be directly read in Turbomole format (Anton Rikus)
- LRSCFTaskSettings are written on disk (Anton Rikus)
- Added test systems with converged LRSCF excitation vectors (Anton Rikus)
- Python wrapper published on PyPI, allowing
pip install qcserenity(Anton Rikus)
Release 1.6.1
Release 1.6.1 (19.03.2024)
Functionalities
- Added a task that provides direct access to integral files such as the core Hamiltonian (Moritz Bensberg)
- External charges may now be used as an additional potential and read from file (Moritz Bensberg)
Technical Features
- Negative numbers as input for unsigned variables are now taken as their absolute value and a warning is issued (Niklas Göllmann)
- SCF-Damping reworked internally (Lukas Paetow)
Release 1.6.0
Release 1.6.0 (16.11.2023)
Functionalities
Technical Features
- Updated ATOM_SCF initial guess atom densities, now BHLYP in a MINAO basis (Nadim Ramez)
- Removed deprecated ATOM_DENS initial guess (Niklas Niemeyer)
- Moved fractional occupancy keyword to the system block (Niklas Niemeyer)
Linear-Response Framework
- CC2/ADC(2) ground- and excited state densities and dipole moments (Niklas Niemeyer)
- CC2 dynamic polarizabilities and optical rotation (Niklas Niemeyer)
- Triplet excitation energies for CC2/ADC(2) (Niklas Niemeyer)
- Rework Kernel sigmavector (Niklas Niemeyer)
- "Monomer-RI" Coulomb interaction subsystem TDDFT (Niklas Niemeyer)
- TDDFT-ris (one aux. basis function per atom for TDDFT, Niklas Niemeyer)
- Experimental:
- Coupled CC2/ADC(2) excitation energies, transition moments, excited-state densities and response properties (Niklas Niemeyer)
Release 1.5.3
Release 1.5.3 (25.10.2023)
Functionalities
- Added two flavors of restricted open-shell HF and KS for the ground-state (Niklas Niemeyer)
- Fermi-shifted Huzinaga EO Kernel for subsystem TDDFT (Niklas Niemeyer)
- Laplace-Transform GW (Johannes Tölle, Niklas Niemeyer)
- Renamed ReadOrbitalsTask to OrbitalsIOTask (Niklas Göllmann)
- Added the functionality to write Turbomole files (Niklas Göllmann)
- Added the functionality to write Molden files for both spherical and cartesian harmonics (Niklas Göllmann)
- Added three schemes to generate complete basis function products for the Cholesky
decomposition framework: Simple, First, Complete (Lars Hellmann) - Added the functionality to control density fitting for individual
contributions (Coulomb, exchange, long-range exchange, correlation)
Release 1.5.2
Release 1.5.2 (22.03.2023)
Functionalities
- Added MOM and I 8000 MOM DeltaScf methods (Niklas Niemeyer, Niklas Göllmann)
Linear-Response Framework
- Added triplet excitations for TDHF/TDDFT (Niklas Niemeyer)
- Added the following stability analyses for SCF wavefunctions and instability root following (Niklas Niemeyer)
- Real RHF -> Real RHF
- Real RHF -> Real UHF
- Real RHF -> Complex RHF
- Real UHF -> Real UHF
- Real UHF -> Complex UHF
- Added spin-flip TDHF/TDDFT (Niklas Niemeyer)
Bug Fixes
- Fixed a bug where the T0-correction failed for only 2 electrons.
- Fixed various incorrect settings files in the test resources.
- Fixed an error in FXDTask.cpp.
- Added a factor of one-half for the restricted Levelshift potential to be consistent with the other EO potentials
- Serenity is now compilable on macOS, functioning memory management (Apple M1 Pro)
Release 1.5.1
Release 1.5.1 (14.02.2023)
Bug Fixes
- Delete removed libxc functional from Serenity
Release 1.5.0
Release 1.5.0 (13.02.2023)
Technical Features
- CMake: changed "native" to "x86-64" as the default option for the march compile flag
Dependencies
- Updates the default Libxc library to libxc v6.1.0
- Updates the default ECP library to libecpint v1.0.7
- Updates the default GTest version to v1.13.0
- Updates the default Pybind11 version to v2.10.3
- Allow compilation without any downloads (SERENITY_DOWNLOAD_DEPENDENCIES=OFF)
Bug Fixes
- It is now possible to print GEPOL cavities to file.
- Correction to the environmental screening in subsystem-based GW/BSE
- Shifting procedure for not-included orbitals in G0W0/evGW
Functionalities
Linear-Response Framework
- Gauge-origin invariant electronic circular dichroism in the length gauge (Niklas Niemeyer)
- Simplified subsystem TDDFT (Niklas Niemeyer)
- Frozen-virtual, frozen-core and core-only approximations for LR methods (Niklas Niemeyer)
- Interface to the laplace-minimax library (Niklas Niemeyer)
- Laplace-transformation for N4-scaling spin-opposite scaled MP2/ADC(2)/CC2 (Niklas Niemeyer)
- Double-hybrid TDDFT (CIS(D) correction) (Niklas Niemeyer)
- Integral-direct TDDFT sigma vector rework (Niklas Niemeyer)
- Arbitrary combination of couplings (tools/couple.py): FDEc, transition charges, dipole-dipole (Niklas Niemeyer)
- Some performance improvements
- Adaptive prescreening based on residual norms
- Exchange and LR-exchange sigmavector contraction symmetry
- Numerical integration XC potential
- Numerical integration and kernel contraction
- Experimental:
- Laplace-transform GW
- FDEc-BSE calculations possible without TDA
General
- The default for implicit solvation is now CPCM instead of IEF-PCM.
- The ReadOrbitalsTask is now able to read Molpro-xml orbital files and
Molcas-HDF5 orbital files (Moritz Bensberg). - The ReadOrbitalsTask may now replace the orbital definition in a Molcas-HDF5
file by Serenity orbitals (Moritz Bensberg). - The unrelaxed density is now available for RI-MP2 and DLPNO-MP2 and can
be used in embedding calculations (Lukas Lampe). - Valence virtual orbitals may now be mapped between structures with the DOS algorithm (Moritz Bensberg).
- Valence virtual orbitals may now be localized with the IBO and orbital alignment schemes (Moritz Bensberg).
- The DOS selection threshold may now be optimized automatically to provide a qualitative orbital map (Moritz Bensberg).
Release 1.4.0
Release 1.4.0 (21.10.2021)
Functionalities
General/Other Features
- SCF convergence thresholds were changed! The new defaults are
- energy convergence threshold: 5e-8 (old: 1e-8)
- density convergence threshold: 1e-8 (old: 1e-8)
- max(FP-PF) threshold: 5e-7 (old: 1e-7)
- Add Broken-Symmetry calculations via KS-DFT and sDFT (Anja Massolle).
- Add a task that orthogonalizes orbitals between subsystems (Anja Massolle).
- The EnergyTask can now evaluate the non-additive kinetic energy contribution
from orthogonalized subsystem orbitals (Anja Massolle). - Add ECP gradients (Jan Unsleber).
- Add multi-state FDE Electron Transfer (FDE-ET) and FDE-diab (Patrick Eschenbach).
- Add a task that allows reading of orbitals from other programs.
Currently, only the ASCII format from turbomole and Serenity's own format are
supported (Moritz Bensberg). - Add calculation of quasi-restricted orbitals (Moritz Bensberg).
- Makes Serenity compatible with the MoViPac program (Moritz Bensberg).
Local Correlation
- Add occupied orbital partitioning into an arbitrary number of subsystems
by the generalized direct orbital selection procedure (Moritz Bensberg). - Add input simplification tasks for local correlation calculations
(LocalCorrelationTask) and DFT-embedded local correlation calculations
(DFTEmbeddedLocalCorrelationTask) (Moritz Bensberg). - Add a task for coupled-cluster-in-coupled-cluster embedding by adjusting
the DLPNO-thresholds for each region [see JCTC 13, 3198-3207 (2017)]
(Moritz Bensberg). - Added a task that allows the fully automatized calculations of relative energies
form multi-level DLPNO-CC (DOSCCTask) (Moritz Bensberg). - Core orbitals may be specified in the orbital localization task either by an
energy cut-off, by tabulated, element-specific numbers, or by explicitly
giving a number of core orbitals (Moritz Bensberg).
Polarizable Continuum Model
- Add a task to calculate the PCM energy contributions for a given
subsystem density (Jan Unsleber, Moritz Bensberg). - Add CPCM gradients (Moritz Bensberg).
- Add cavity creation energy calculation from scaled particle
theory (Moritz Bensberg). - Changed the default for "minDistance" in the PCM-input block from 0.1 to 0.2.
Response Calculations
- Restricted/unrestricted CC2/CIS(Dinf)/ADC(2) excitation energies
and transition moments from the ground state (Niklas Niemeyer). - Spin-component and spin-opposite scaled CC2/CIS(Dinf)/ADC(2) (Niklas Niemeyer).
- Quasi-linear and DIIS nonlinear eigenvalue solver (Niklas Niemeyer).
- Natural auxiliary functions (NAFs) for GW/BSE/CC2/CIS(Dinf)/ADC(2) (Niklas Niemeyer).
- Non-orthonormal eigenvalue subspace solver (Niklas Niemeyer).
- Restart system of non-converged eigenpairs in the iterative eigenvalue solvers (Niklas Niemeyer).
- Gauge-origin invariant optical rotation in the length gauge (Niklas Niemeyer).
- Virtual orbital space selection [tested for GW/BSE/TDDFT/TDA/CIS/TDHF/CC2/CIS(Dinf)/ADC(2)/MP2] (Johannes Tölle).
- Diabitazation procedures (multistate FXD, FED, FCD) (Johannes Tölle).
- GW and BSE (with and without environmental screening) (Johannes Tölle).
- Partial response-matrix construction (TDA, TDDFT) (Johannes Tölle, Niklas Niemeyer).
- LibXC support for TDDFT/TDA-Kernel evaluation (Johannes Tölle).
- Mixed exact-approximate embedding schemes for ground and excited states (Johannes Tölle).
- Reimplementation of natural transition orbitals and support for coupled TDDFT (Johannes Tölle).
- Grimme's simplified TDA and TDDFT (Niklas Niemeyer).
- Sigmavector for Exchange contribution using RI, support for long-range exchange and coupled sTDDFT support (Niklas Niemeyer, Johannes Tölle).
- Löwdin transition, hole, and particle charges for response calculations (Anton Rikus, Niklas Niemeyer).
- Transition densities, hole densities, and particle densities can be plotted with the PlotTask (Anton Rikus).
- Natural Response Orbitals can now be plotted (Anton Rikus).
Cholesky Decomposition Techniques
- Added Cholesky decomposition techniques (full Cholesky decomposition,
atomic Cholesky decomposition, atomic-compact Cholesky decomposition) for the evaluation
of Coulomb and exchange contributions (Lars Hellmann). - Added atomic and atomic-compact Cholesky basis sets to be used in place of the auxiliary
basis sets used in the RI formalism (Lars Hellmann). - Added atomic and atomic-compact Cholesky basis sets to fit integrals in the range-separation
approach (Lars Hellmann).
Electric Fields
- Numerical external electric fields can now be included through point charges arranged in circular
capacitor plates around a molecule (Niklas Niemeyer, Patrick Eschenbach). - Analytical external electric fields and corresponding geometry gradients can now be included through dipole integrals
and their derivatives. (Niklas Niemeyer, Patrick Eschenbach). - Finite-Field Task for (FDE-embedded) numerical and semi-numerical
calculation of (hyper) polarizabilities (Niklas Niemeyer, Patrick Eschenbach).
Technical Features
- Update Libecpint to v1.0.4.
- Rework of Libint precision handling.
- Output modifications for simplified handling with MoViPac.
- The MultipoleMomentTask now accepts multiple systems and is able to print
their total multipole moments. - The GradientTask may now print the gradient for all atoms in all systems
in one table. - Removed outdated keyword "dispersion" from GradientTask, GeometryOptimizationTask
and HessianTask. - All basis-set files have been updated to the latest version available
on www.basissetexchange.org. - Errors in the def2-series RI MP2 basis sets have been fixed. The old versions were
actually the MP2 fitting-basis sets of the def-series. - Rework of DLPNO-MP2/CCSD/CCSD(T).
Now significantly faster, linear scaling, and caches integrals on disk. - Fixed an error where the tabulated probe radii for the PCM cavity construction
where given in Bohr instead of angstrom. - The Schwarz-prescreening threshold is now by default tied to the basis set size.
It is calculated as 1e-8/(3M), where M is the number of Cartesian basis
functions. - The settings of other tasks may now be forwarded with the block-input system.
Release 1.3.1
Release 1.3.1 (30.09.2020)
Technical Features
- Allow compilation using Clang on both OSX and Linux
- A few smaller technical bugs
- Update Libecpint to v1.0.0