c++ program for high-precision atomic structure calculations of single-valence systems

brief Descpription of modules system: available modules and options

  • The modules system allows the easy calculation of any atomic properties after the wavefunction has been calculated.
  • Any number of modules can be run by adding ‘ModulebriefmoduleName{}’ blocks.
  • The code is designed so that you can easily create your own modules. See doc/ for details

Get a list of available modules: ./ampsci -m

They are (at time of writing):

Available modules:

  • Tests
    • Some basic wavefunction numerical tests
  • testBasis
    • Tests of basis and spectrum
  • WriteOrbitals
    • Write orbitals to disk for plotting
  • matrixElements
    • Calculates matrix elements of any operator
  • CI_matrixElements
    • Calculates matrix elements of any operator for CI wavefunctions
  • lifetimes
    • Calculate radiative lifetimes (E1, E2, M1)
  • polarisability
    • Calculates static polarisabilities
  • dynamicPolarisability
    • Calculates dynamic polarisabilities
  • transitionPolarisability
    • Calculates transition polarisabilities
  • structureRad
    • Calculates Struct. Rad + Normalisation corrections to MEs
  • fieldShift
    • Calculates field-shift constants (isotope shift)
  • QED
    • QED corrections to energies/matrix elements
  • Breit
    • Breit corrections to energies
  • ladder
    • Calculates ladder diagrams and energy corrections
  • Kionisation
    • Calculate atomic ionisation form-factors
  • continuum
    • Compute and use continuum wavefunctions
  • HFAnomaly
    • Calculates Bohr-Weisskopf effect and hyperfine anomaly
  • screeningFactors
    • Calculates Feynman electron screening factors
  • pnc
    • Calculates APV amplitudes
  • exampleModule
    • A short description of the module

You can see all the available options by setting the 'help' option, e.g.,

  • ModulebriefmoduleName{ help; }

You can also get most of this information directly from the command-line:

  • ./ampsci -m <ModuleName>
    • Prints list of available Modules (same as –modules)
    • ModuleName is optional. If given, will list available options for that Module