Qcserenity

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Bug Fixes

- Various smaller Bug Fixes

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- Various small improvements and unit tests
- TDDFT rework (Michael Boeckers, Johannes Toelle, Niklas Niemeyer)
- Rework of the eigenvalue solver (Niklas Niemeyer)
- Rework numerical integration (Johannes Toelle)
- Sigma Vector rework and RI implementation (Johannes Toelle)
- Coupled TDDFT calculation with root-following (Michael Boeckers)
- Exact subsystem TDDFT with root-following (Johannes Toelle,
Michael Boeckers)
- Various orbital space selection tools (Johannes Toelle, Niklas Niemeyer)
- LMO - TDDFT (Johannes Toelle)
- Rotatory strengths, analytical electric (velocity-gauge) and magnetic
dipole integrals, manually settable gauge-origin (Niklas Niemeyer)
- Added unit tests and stability improvements (Johannes Toelle,
Niklas Niemeyer)
- Huzinaga/Hoffmann projection operator rework, Fermi-shifted Huzinaga operator
(Moritz Bensberg)
- Rework of task input structure (Moritz Bensberg)
- Speed up basis function in real space evaluation using sparse matrices
(Moritz Bensberg)
- Added superposition of atomic potentials as initial guess option
(Jan Unsleber)

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- Various small improvements and unit tests
- Complete rework of the CMake system (Jan Unsleber)
- Rework Python wrapper to use Pybind11 (Jan Unsleber)
- Wrapped Loopers (single thread only)
- Includes automated conversion from Eigen3 to NumPy objects and vice versa
- Added first unittests for the Python wrapper (Jan Unsleber)
- Added modified Zhang-Carter reconstruction (David Schnieders)
- Refactored ProjectionBasedEmbeddingTask to TDEmbeddingTask, now featuring
reconstruction techniques (David Schnieders, Jan Unsleber)
- Added Huzinaga and Hoffmann projection operators (Moritz Bensberg)
- Added various basis truncation techniques (Moritz Bensberg)
- Added option to relax with respect to precalculated environment in
TDEmbeddingTask (David Schnieders)
- Added support for vectors in text input (David Schnieders)
- Recalculated atom densities for initial guess (David Schnieders)
- Added ECP support using Libecpint (Moritz Bensberg)
- Enabled restarts with truncated and extended basis sets (David Schnieders)
- Added double hybrid functionals (Lars Hellmann)
- Added SOS/SCS-MP2 (Lars Hellmann)

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- Various small improvements, bug fixes and code cleaning

- Various small improvements and unit tests
- Added SAOP model potential (Moritz Bensberg)
- Added ICC/ICPC 2017 support (Jan Unsleber)
- Cleaned code for GCC/G++ 6.x and 7.x (Jan Unsleber)
- Added Intel MKL support via Eigen3 (Jan Unsleber)
- Added 'diskmode' for data to free memory (Kevin Klahr, Jan Unsleber)
- Added grid localization using Hilbert R-tree (Jan Unsleber)
- Added grid block vs. basis function prescreening (Jan Unsleber)
- Added task for thermal corrections to the energy (Kevin Klahr)
- Updated XCFun to own branch adding version checks (Moritz Bensberg)
- Added LLP91/LLP91s,PBE2/PBE2S,PBE3,PBE4,E00 functionals (Moritz Bensberg)
- Added option for a small supersystem grid in FDE/FaT calculations
(Jan Unsleber)
- Added 'SSF' scheme to replace Beckes scheme as default for the grid
construction (Jan Unsleber)
- Added 'signed density' to CubeFileTask (Jan Unsleber)
- Moved energy evaluation to end FDE/FAT in order to allow subsystem grids
during SCF (David Schnieders, Jan Unsleber)

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- Various small improvements and unit tests