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

• FIT_KIND
• OPTIMIZATION
• TRAINING_FILES

Keywords

• BASIS_COMBINATIONS

• BASIS_OUTPUT_FILE

• BASIS_TEMPLATE_FILE

• BASIS_WORK_FILE

• CONDITION_WEIGHT

• GROUP_PARTITION

• RESIDUUM_WEIGHT

• USE_CONDITION_NUMBER

• WRITE_FREQUENCY

Keyword descriptions

BASIS_COMBINATIONS: integer

Keyword can be repeated.

Usage: BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) …

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 [Edit on GitHub]

BASIS_OUTPUT_FILE: string = BASIS_OUTPUT_FILE

Usage: BASIS_OUTPUT_FILE

Name of the basis set file containing the optimized basis [Edit on GitHub]

BASIS_TEMPLATE_FILE: string = BASIS_SET

Usage: BASIS_TEMPLATE_FILE

Name of the basis set file, containing the structure of the new basis set [Edit on GitHub]

BASIS_WORK_FILE: string = BASIS_WORK_FILE

Usage: BASIS_WORK_FILE

Name of the basis set file which is created to be read as initial guess [Edit on GitHub]

CONDITION_WEIGHT: real = 1.00000000E+000

Keyword can be repeated.

Usage: CONTITION_WEIGHT REAL

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. [Edit on GitHub]

GROUP_PARTITION: integer

Keyword can be repeated.

Usage: GROUP_PARTITION INT INT …

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. [Edit on GitHub]

RESIDUUM_WEIGHT: real = 1.00000000E+000

Keyword can be repeated.

Usage: RESIDUUM_WEIGHT REAL

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. [Edit on GitHub]

USE_CONDITION_NUMBER: logical = F

Lone keyword: T

Usage: USE_CONDITION_NUMBER

Determines whether condition number should be part of optimization or not [Edit on GitHub]

WRITE_FREQUENCY: integer = 5000

Usage: WRITE_FREQUENCY 1000

Frequency at which the intermediate results should be written [Edit on GitHub]