Visualization

Documentation on the visualization of spin densities.

Tutorial (WIP)

Feature List

Operators

  • relativistic four-component (4c) Dirac-Coulomb
  • 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

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

M. Repisky, S. Komorovsky, L. Konecny, M. Kadek, T. Moitra, M. Joosten, D. Misenkova, R. Vikhamar-Sandberg,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
J. Phys. Chem. A 129, 7980 (2025)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)

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Useful Links

Our Contacts

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