Table of Contents

  1. PAMoC Manual Cover Page
  2. PAMoC Brochure
  3. About the Author
  4. About this Manual
  1. Introduction
  2. Exchanging data with PAMoC: the I/O system
    1. The command line
    2. Environment variables
    3. Disk files
    4. Menu-driven interacting procedures
  3. Data Input
    1. Input syntax
    2. Atom coordinates
    3. Cell parameters
    4. Lattice specification
    5. Symmetry operations
    6. Space group
    7. Nuclear centered/distributed multipole moments
    8. Rotation matrix
    9. Keywords and options
    10. Comments
  4. Charge distributions
    1. Discrete Charge Distributions
    2. Continuous Charge Distributions
    3. Distribution of charges in atoms and molecules
    4. The Probability Density Function of a Distribution of Charges: definition and properties
    5. Electrostatics
    6. Unit Converter
    7. References
    8. Notes
    9. Links
  5. Methods of numerical integration
    1. Numerical estimation of integrals
      1. Newton-Cotes quadrature formulas
      2. Gaussian quadrature
      3. Degree of exactness of a quadrature rule
      4. Multi-dimensional integrals
      5. Transformation of coordinates
    2. Volume integral
      1. Partitioning into atomic subintegrals
      2. Angular integral
      3. Radial integral and transformations of the radial coordinate
      4. Standardization of radial quadrature grids
      5. Scale factor of radial quadrature points: the atomic radius
      6. Grid pruning
    3. Lebedev angular quadrature
    4. Gauss-Legendre quadrature
    5. Gauss-Laguerre quadrature
    6. Generalized Gauss-Laguerre quadrature
    7. Gauss-Hermite quadrature
    8. Gauss-Chebyshev quadrature of the second kind
    9. Gauss-Gill quadrature
    10. Evenly spaced quadrature: the extended or composite trapezoidal rule
    11. Tests of radial grid accuracies
    12. Concluding Remarks
    13. References
    14. Notes
    15. Links
  1. Tutorials and White Papers
  2. Interactive User Interfaces
  3. Dictionary