qcserenity/serenity: Release 1.3.0

Release 1.3.0 (16.09.2020)

Functionalities

• Added SystemSplittingTask and SystemAdditionTask to allow for modular system combining and splitting (Moritz Bensberg)
• Added ElectronicStructureCopyTask to copy the orbitals between systems while taking care of displacement and rotation of the molecules (only implemented for spherical basis functions) (Moritz Bensberg)
• Double hybrid functional support for FDE-type calculations (Moritz Bensberg)
• Off-resonant Response Solver for TDDFT (standard and damped) (Niklas Niemeyer)
• Response Properties from TDDFT (Niklas Niemeyer)
  • Dynamic Polarizabilities (and Linear-Absorption Cross Section)
  • Optical Rotation (and Electronic Circular Dichroism)
• Added new functionals such as wB97, wB97X, wB97X-D, wB97X-V that became available with LibXC (Jan Unsleber)
• Added x-only and lr-x gradients, enabling range-separated DFT gradient calculations (Jan Unsleber)
• Continuum solvation (IEFPCM, CPCM) is now supported (Moritz Bensberg)
• DLPNO-based methods are now available (DLPNO-(SCS-)MP2, DLPNO-CCSD(T0)) (Moritz Bensberg)
• The direct orbital selection scheme for embedding calculations is now available (Moritz Bensberg)
• DLPNO-MP2 can now be used for double hybrid functionals (Moritz Bensberg)
• Core and valence orbitals can now be localized independently (Moritz Bensberg)
• The CubeFileTask is now the PlotTask and can also plot 2D heat-maps (Anja Massolle)

Technical Features

• Upgrade XCFun dependency to v2.0.2 (Jan Unsleber)
• Added option to compile and use LibXC v5.0.0 (Jan Unsleber)
  • Both XCFun and LibXC can be present, default usage is an option at compile time.
  • Unittests require XCFun as default.
• Upgrade Libint2 dependency to v2.7.0.beta6 (Jan Unsleber)
• Allow linkage of parallel BLAS or Lapack to speed up Eigen3 (Jan Unsleber)
• Remove ext/ folder style external projects in favor of CMake submodules (Jan Unsleber)
• XCFun and LibECPint are now cloned from mirrors located publicly at https://github.com/qcserenity/xcfun and https://github.com/qcserenity/libecpint (Jan Unsleber)
• Separate evaluation of Coulomb and exchange when using RI
• Streamlining the keywords used in various embedding tasks by adding input-blocks (Moritz Bensberg)
• Added print-levels to every task (Moritz Bensberg)
• Energy output files are now encoded as plain ascii files (Moritz Bensberg)
• Rework of some integral contraction routines (Niklas Niemeyer, Johannes Tölle)
• Incremental Fock matrix build in the SCF (Johannes Tölle, Moritz Bensberg)
• Bugfix for range-separate hybrids for Hoffmann and Huzinaga operator
• Bugfix exact exchange evaluation TDDFT for non-hybrid Nadd-XC
• Updated density-initial guess files (Patrick Eschenbach).
• Various smaller technical bugs