OPTIMIZE_LRI_BASIS

This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used. [Edit on GitHub]

Subsections

• CONSTRAIN_EXPONENTS

Keywords

• ACCURACY

• CONDITION_WEIGHT

• DEGREES_OF_FREEDOM

• GEOMETRIC_SEQUENCE

• MAX_FUN

• STEP_SIZE

• USE_CONDITION_NUMBER

Keyword descriptions

ACCURACY

Type: real
Default: 1.00000000E-005
Usage: ACCURACY 5.0E-4

Description: Target accuracy for the objective function (RHOEND) [Edit on GitHub]

CONDITION_WEIGHT

Type: real
Default: 1.00000000E-006
Usage: CONDITION_WEIGHT 1.0E-4

Description: This keyword allows to give different weight factors to the condition number (LOG(cond) is used). [Edit on GitHub]

DEGREES_OF_FREEDOM

Type: enum
Default: EXPONENTS
Usage: DEGREES_OF_FREEDOM ALL

Description: Specifies the degrees of freedom in the basis optimization. [Edit on GitHub]

Valid values:

• ALL Set all parameters in the basis to be variable.

• COEFFICIENTS Set all coefficients in the basis set to be variable.

• EXPONENTS Set all exponents in the basis to be variable.

GEOMETRIC_SEQUENCE

Type: logical
Default: F
Lone keyword: T
Usage: GEOMETRIC_SEQUENCE

Description: Exponents are assumed to be a geometric sequence. Only the minimal and maximal exponents of one set are optimized and the other exponents are obtained by geometric progression. [Edit on GitHub]

MAX_FUN

Type: integer
Default: 4000
Usage: MAX_FUN 200

Description: Maximum number of function evaluations [Edit on GitHub]

STEP_SIZE

Type: real
Default: 5.00000000E-002
Usage: STEP_SIZE 1.0E-1

Description: Initial step size for search algorithm (RHOBEG) [Edit on GitHub]

USE_CONDITION_NUMBER

Type: logical
Default: F
Lone keyword: T
Usage: USE_CONDITION_NUMBER

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