FRONTIER_ORBITAL_SCREENING
Optimize a basis set to match frontier orbitals of a reference basis (frontier orbitals: orbitals close to the HOMO and close to the LUMO). This section uses the optimization described in OPTIMIZE_BASIS%FRONTIER_ORBITALS, where the complete optimization theory is given. The optimization contains several parameters, in particular the prefactors of its different loss functions, and the resulting optimized basis set can depend strongly on these prefactors. This section runs up to five pre-tabulated sets of optimization parameters. All optimized basis sets are reported together with their self-consistent HOMO-LUMO gaps and total energies. The optimization uses the fixed electron density obtained with a large reference basis, and CP2K also converges an SCF calculation with every optimized basis set and reports the resulting HOMO-LUMO gap and total energy. No training calculation or previous DFT calculation needs to be read. All DFT calculations are performed automatically inside CP2K when this section is activated, using the DFT input parameters supplied in the FORCE_EVAL section of the input file. All optimized basis sets are written to BASIS_OUTPUT_FILE with suffixes such as _1 and _2. [Edit on GitHub]
Keywords
Keyword descriptions
- NUMBER_OF_OPTIMIZATIONS
Type: integer
Default: 5
Usage: NUMBER_OF_OPTIMIZATIONS 5Description: Number of pre-tabulated sets of optimization parameters. [Edit on GitHub]