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TUNA 0.7.0

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@h-brough h-brough released this 27 Aug 19:47
· 81 commits to main since this release
0.7.0
59f88d0

TUNA 0.7.0 — 27/08/2025

Added

  • Energy and linearised density from CEPA0, LCCD, LCCSD, CCD, CCSD, CCSD(T) and CCSDT
  • Convergence control for coupled cluster calculations with damping via CCDAMP keyword (default off)
  • Convergence control for coupled cluster calculations and DIIS via DIIS keyword (default on)
  • Support for atoms beyond the first period — atoms up to argon are now implemented
  • Cython-based Gaussian integral engine via the McMurchie-Davidson algorithm allows higher angular momentum orbitals
  • New basis sets: 6-31G*, 6-31G**, 6-311G*, 6-311G**, cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z
  • Largest coupled cluster amplitudes are found and printed with the T1 diagnostic
  • Keyword CCCONV for coupled cluster convergence control, CCMAXITER for maximum iterations
  • Keyword NOSINGLES to turn off single excitations in coupled cluster
  • Population analysis, dipole moment, natural orbitals using coupled cluster linearised density matrices
  • Keyword for changing the number of DIIS matrices to store (for SCF and coupled cluster), DIIS [Num. Matrices]
  • Keywords to turn on and off natural orbital calculations, NATORBS and NONATORBS
  • Optional natural orbital calculation for UHF
  • Keywords for custom atomic masses in AMU, M1 and M2
  • The overlap matrix eigenvalues are now checked, use the STHRESH keyword to change the threshold
  • Warning message for small overlap matrix eigenvalues that are close to the threshold
  • Redesigned plotting functions in TUNA, various methods can be plotted on the same axes with the ADDPLOT keyword
  • Keywords SAVEPLOT and DELPLOT to save and delete plots
  • Dashed lines on plot via DASH and dotted lines via DOT
  • Option to change colour in SCANPLOT with RED, BLUE, GREEN, CYAN, MAGENTA, YELLOW, BLACK, WHITE keywords

Changed

  • By default, DIIS now remembers 6 matrices instead of 10
  • The number of MD steps, MDNUMBER or NUM, now defaults to 50 rather than 30
  • Orbital-optimised MP2 can now be accessed via (U)OOMP2 in addition to (U)OMP2
  • TUNA now prints the number of minutes, in addition to the number of seconds, for long calculations
  • Removed DENSPLOT and SPINDENSPLOT keywords, and the ability to generate a three-dimensional electron density plot
  • Default atomic masses slightly altered
  • Calculations with zero electrons now exit with error
  • Molecule and basis information now includes number of occupied and virtual orbitals
  • Condensed additional printing of molecular orbitals and eigenvalues for UHF
  • TUNA now exits gracefully if interrupted by the user with Ctrl+C
  • New tuna_molecule and tuna_cc modules; removed tuna_plot module; renamed tuna_mpn into tuna_mp
  • Information is now printed during the spin-orbital transformation for post-Hartree-Fock
  • Keywords SCANNUMBER and MDNUMBER replaced by simpler keyword NUM
  • Keywords SCANSTEP and TIMESTEP replaced by simpler keyword STEP
  • Major code improvements and restructuring

Fixed

  • Fixed error handling of requesting RHF calculation on a molecule with an odd number of electrons
  • You can no longer put more electrons in a molecule than the number of spin-orbitals
  • Incorrect unit conversions in SCANSTEP
  • Incorrect unit conversions in SCANPLOT
  • The GEOMMAXITER keyword was not working correctly
  • The SCF convergence keyword was being overridden if an optimisation is requested
  • The geometry convergence keyword was being overridden if an subsequent frequency calculation is requested

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