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Keyword category:

Configuration Interaction / Spin State

PERTU

PERTU — Override the default perturbative selection of microstates.

Usage

PERTU=n
PERTU(n,m)

Description

PERTU=n

Defines the size of the "germ" set of microstates to be used in AMPAC's perturbative selection of microstates. The default value is 100. Note that a perturbative selection of microstates will only be used if the initial size of the microstate space exceeds the value specified by CIMAX=n (default 1200).

PERTU(n,m)

Defines both the size of the "germ" set of microstates and the number of eigenvectors of the corresponding CI matrix to be used in AMPAC's perturbative selection of microstates. The default value for n is 100. The default value for m is 30. Note that a perturbative selection of microstates will only be used if the initial size of the microstate space exceeds the value specified by CIMAX=n (default 1200).

See Chapter 10, Configuration Interaction for a more complete discussion of AMPAC's CI capability.

Abbreviation:

none

Requires:

C.I.

Required by:

none

Implies:

none

Default value:

For PERTU=n, n=100 For PERTU(n,m), n=100; m=30

See also:

C.I., CIMAX, ROOT, CIGAP.
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