Visualization

Documentation on the visualization of charge, spin, and current densities.

Tutorial

(in preparation)

Feature List

Operators

  • relativistic four-component (4c)
  • scalable speed of light
  • scalable spin-orbit interaction for reference (perturbation-free) functions
  • switchable spin-orbit interaction for induced functions

Functions to visualize

  • charge density
  • spin density
  • charge density induced by an external uniform magnetic field
  • spin density induced by an external uniform magnetic field
  • current density induced by an external uniform magnetic field
  • current flow induced by an external uniform magnetic field

Grid

  • 1D, 2D, and 3D uniform grid

File formats

  • .cube - standardized Gaussian cube file; available for 3D grid
  • .vti - vti belongs to VTK format family developed by Kitware; available for 2D and 3D grid
  • .raw - text file where each line describes the data for one grid point; available for 1D, 2D, and 3D grid

Additional features

  • parallel execution on shared-memory parallel architectures (SMPs)

Program Reference

ReSpect 5.1.0 (2019), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (http://www.respectprogram.org)

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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu