template.input

// AMBiT input template
// Input that follows // is treated as a comment which
// is ignored by the input parser

//--interactive // Prevents AMBiT from terminating directly after a run, allowing for further manipulation of the computed results.
//--recursive-build // Enable to perform an automated run, which increments N from a specified N (default is 1) until N = Z. It will automatically fill the next lowest available state while building the next atom.
-c // Enable to perform a clean run, which does not read from existing .atom and .configs files
//-d // Enable to prevent saving of .atom and .configs files, ignored if AlphaSquaredVariation is enabled

ID = test // Defines the string used to name the .atom and .configs files generated by the code

Multirun = 'AlphaSquaredVariation'

// Defines the radius and thickness of the nucleus
NuclearRadius = 3.7188
NuclearThickness = 2.3

// Defines the charge of the nucleus
Z = 20
AlphaSquaredVariation = '-0.1, 0.0, 0.1' // Performs multiple runs of the calculation with each specified alpha squared value

// Lattice properties
[Lattice]
NumPoints = 1000 // Number of points the lattice should have
StartPoint = 1.e-6 // The starting value of the lattice
EndPoint = 50. // The end value of the lattice

// Hartree-Fock properties
[HF]
// Defines the number of electrons used in the Hartree-Fock calculation
N = 18
// Determines the configuration of the electrons used in the Hartree-Fock calculation,
// use a colon (:) to define the Fermi level, separating the states inside the core
// from those that are to be considered valence or excited states
Configuration = '1s2 2s2 2p6 3s2 3p6'

// Basis properties
[Basis]
//--bspline-basis    // Use the B-Spline basis [default]
//--hf-basis         // Use a Hartree-Fock basis
ValenceBasis = 6spdf // Choose the states to be generated
FrozenCore = 3s2p    // Choose the frozen core, at which holes will not be included in the CI model space
BSpline/Rmax = 50.0  // When the B-Spline basis is used, this can be set to specify the maximal size of the box

// Configuration interaction properties
// Not used if NumValenceElectrons = 1
[CI]
LeadingConfigurations = '4s2, 4s1 4p1' // Sets the configurations that excited states are allowed to be generated from
ExtraConfigurations   = '4p2' // Sets the configurations that should be included in calculations, but no excited states should be generated from
ElectronExcitations = 2 // Specifies the number of electron excitation, either as an integer or a string with the following format 'number of excitations, basis string'
HoleExcitations = 1 // Specifies the number of hole excitations (similar to ElectronExcitations).
EvenParityTwoJ = '0' // Defines twice the angular momentum which even partiy solutions should have
OddParityTwoJ =  '0, 2' // Defines twice the angular momentum which odd partiy solutions should have
NumSolutions = 3 // The maximal number of displayed solutions for each parity and angular momentum

// CI output properties
[./Output]
Type = Standard // Sets the type of output the program should generate, Standard is the default, other options are CommaSeparated, TabSeparated or SpaceSeparated
ShowgFactors = 1 // Determines if g-factors should be displayed in the final solutions or otherwise
ShowPercentages = 1 // Determines if percentages for solutions with mixed configurations should be displayed or not
NumLeadingConfigurations = 5 // Sets the maximal number of leading configurations for each solution the program should display
MinimumDisplayedPercentage = 1 // The percentage threshold for displaying mixing, default is 1%
MaxDisplayedEnergy = -10 // The maximum energy to display when solving in Davidson method, in eV

// Transition options
[Transitions]
//IncludeTransitions = // Specifies the starting states of transitions as of the form 'J, P, State From', list additional states in sequence
//AllowedTypes = // Specifies to look for only these types of transitions, 'E1' is the default
//Gauge = // Determines the gauge to work in, either Velocity or Length

// Transition output properties
[./Output]
ShowLifetime = 1 // Determines if the lifetime of the transition should be shown
ShowProbability = 1 // Determines if the probabilities of transitions should be shown
SortBy = // Determines the sorting order, default is Type (E1, M1 etc), the alternative is Configuration (the leading configuration)

//[MBPT]
//Basis = 30spdfg
//Delta = 0.0
//--include-sigma-3
//TwoElectronStorageLimits = '6, 6'