ATOM

Section handling input for atomic calculations (requires &GLOBAL%PROGRAM_NAME ATOM). [Edit on GitHub]

Subsections

Keywords

ATOMIC_NUMBER
CALCULATE_STATES
CORE
COULOMB_INTEGRALS
ELECTRON_CONFIGURATION
ELEMENT
EXCHANGE_INTEGRALS
GRID_POINTS_GH
MAX_ANGULAR_MOMENTUM
RUN_TYPE
USE_GAUSS_HERMITE

Keyword descriptions

ATOMIC_NUMBER

Type: integer
Default: 1

Description: Specify the atomic number

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CALCULATE_STATES

Type: integer[ ]
Default: 0
Usage: CALCULATE_STATES 5 5 5 3

Description: Specifies the number of states calculated per l value

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CORE

Type: string[ ]
Usage: CORE 1s2 … or CORE [Ne] or CORE none for 0 electron cores

Description: Specifies the core electrons for a pseudopotential

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COULOMB_INTEGRALS

Type: enum
Default: NUMERIC
Usage: COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

Description: Method to calculate Coulomb integrals

Valid values:

ANALYTIC Use analytical method
SEMI_ANALYTIC Use semi-analytical method
NUMERIC Use numerical method

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ELECTRON_CONFIGURATION

Type: string[ ]
Repeatable: yes
Usage: ELECTRON_CONFIGURATION (1) [Ne] 3s2 …

Description: Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared

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ELEMENT

Type: string
Default: H
Usage: ELEMENT char

Description: Specify the element to be calculated

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EXCHANGE_INTEGRALS

Type: enum
Default: NUMERIC
Usage: EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

Description: Method to calculate Exchange integrals

Valid values:

ANALYTIC Use analytical method. Not available for longrange Hartree-Fock
SEMI_ANALYTIC Use semi-analytical method
NUMERIC Use numerical method

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GRID_POINTS_GH

Type: integer
Default: 100
Usage: GRID_POINTS_GH 100

Description: Number of grid points for Gauss-Hermite grid

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MAX_ANGULAR_MOMENTUM

Type: integer
Default: 3
Usage: MAX_ANGULAR_MOMENTUM 3

Description: Specifies the largest angular momentum calculated [0-3]

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RUN_TYPE

Type: enum
Default: ENERGY
Usage: RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)

Description: Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,…]

Valid values:

NONE Perform no run
ENERGY Perform energy optimization
BASIS_OPTIMIZATION Perform basis optimization
PSEUDOPOTENTIAL_OPTIMIZATION Perform pseudopotential optimization

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USE_GAUSS_HERMITE

Type: logical
Default: F
Usage: USE_GAUSS_HERMITE TRUE

Description: Whether a Gauss-Hermite grid is to be used for the numerical integration of longrange exchange integrals

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