FIT_KIND

Section can be repeated.

specicifies the atomic kinds to be fitted and the basis sets associated with the kind. [Edit on GitHub]

Subsections

• CONSTRAIN_EXPONENTS
• DERIVED_BASIS_SETS

Keywords

• SECTION_PARAMETERS

• BASIS_SET

• INITIAL_DEGREES_OF_FREEDOM

• SWITCH_COEFF_STATE

• SWITCH_CONTRACTION_STATE

• SWITCH_EXP_STATE

• SWITCH_SET_STATE

Keyword descriptions

SECTION_PARAMETERS

Type: string
Default: DEFAULT
Usage: H

Description: The name of the kind described in this section.

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BASIS_SET

Type: string
Default: DEFAULT
Usage: BASIS_SET H

Description: The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.

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INITIAL_DEGREES_OF_FREEDOM

Type: enum
Default: COEFFICIENTS
Usage: INITIAL_DEGREES_OF_FREEDOM ALL

Description: Specifies the initial degrees of freedom in the basis optimization. This can be used to make further specifications easier

Valid values:

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

• NONE Set all parameters in the basis to be fixed.

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

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

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SWITCH_COEFF_STATE

Type: integer[4]
Repeatable: yes
Usage: SWITCH_COEFF_STATE SET L CONTRACTION IPGF

Description: Allows to switch the state of a given coefficient from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum i’th contraction and i’th coefficient

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SWITCH_CONTRACTION_STATE

Type: integer[3]
Repeatable: yes
Usage: SWITCH_CONTRACTION_STATE SET L CONTRACTION

Description: Allows to switch the state of a given contraction from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum and i’th contraction

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SWITCH_EXP_STATE

Type: integer[2]
Repeatable: yes
Usage: SWITCH_EXP_STATE SET IEXP

Description: Allows to switch the state of a given exponent from current state (varibale/fixed)) to the opposite state. The two integers indicate the set number and i’th exponent

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SWITCH_SET_STATE

Type: integer[2]
Repeatable: yes
Usage: SWITCH_SET_STATE SET IEXP

Description: Allows to switch the states of in a set from current state (varibale/fixed)) to the opposite state. The two integers indicate the affected part (0=ALL,1=EXPS,2=COEFF) and i’th set

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