OPTIMIZE_BASIS
describes a basis optimization job, in which an ADMM like approach is used to find the best exponents and/or coefficients to match a given training set. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- BASIS_COMBINATIONS
Type: integer[ ]
Repeatable: yes
Usage: BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) …Description: If multiple atomic kinds are fitted at the same time, this keyword allows to specify which basis sets should be used together in optimization (underived set ID=0). If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input
- BASIS_OUTPUT_FILE
Type: string[ ]
Default: BASIS_OUTPUT_FILE
Usage: BASIS_OUTPUT_FILEDescription: Name of the basis set file containing the optimized basis
- BASIS_TEMPLATE_FILE
Type: string[ ]
Default: BASIS_SET
Usage: BASIS_TEMPLATE_FILEDescription: Name of the basis set file, containing the structure of the new basis set
- BASIS_WORK_FILE
Type: string[ ]
Default: BASIS_WORK_FILE
Usage: BASIS_WORK_FILEDescription: Name of the basis set file which is created to be read as initial guess
- CONDITION_WEIGHT
Type: real
Default: 1.00000000E+000
Repeatable: yes
Usage: CONDITION_WEIGHT REALDescription: This keyword allows to give different weight factors to the condition number of different basis combinations (LOG(cond) is used). The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.
- GROUP_PARTITION
Type: integer[ ]
Repeatable: yes
Usage: GROUP_PARTITION INT INT …Description: Allows the specification of the group mpi group sizes in parallel runs. If less Groups than tasks are speciefied, consecutive calculations Will be assigned to one group (derived basis sets and then training sets) If keyword is skipped, equal group sizes will be generated trying to fit all calculations.
- RESIDUUM_WEIGHT
Type: real
Default: 1.00000000E+000
Repeatable: yes
Usage: RESIDUUM_WEIGHT REALDescription: This keyword allows to give different weight factors to the residuum of the different basis combinations. The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.
- USE_CONDITION_NUMBER
Type: logical
Default: F
Lone keyword: T
Usage: USE_CONDITION_NUMBERDescription: Determines whether condition number should be part of optimization or not
- WRITE_FREQUENCY
Type: integer
Default: 5000
Usage: WRITE_FREQUENCY 1000Description: Frequency at which the intermediate results should be written