SPEC CPU2006 Benchmark Description

Benchmark Name


Benchmark Author

Daniel J. Grimwood <reaper [at] theochem.uwa.edu.au>

Benchmark Program General Category

Quantum Crystallography

Benchmark Description

Tonto1 is an open source quantum chemistry package, designed by Dylan Jayatilaka and Daniel J. Grimwood. Objectives include simplicity and portability; aspects not seen in many quantum chemistry codes. The code is easily extendable by chemists with limited programming skills and time, and is easy to understand and use2.

Tonto is written within an object oriented design, in Fortran 95. It uses derived types and modules to represent classes. Classes range from integers and text files, through to atoms, spacegroups and molecules. There is a "self" variable in most routines, which should be familiar from many OO languages. Tonto uses dynamic memory instead of common blocks, and uses array operations where possible.

The profiles of Tonto calculations are typical of many ab initio quantum chemistry packages. That is, a large portion is dedicated to the evaluation of integrals between products of Gaussian basis functions.

The SPEC reference calculation is in the field of quantum crystallography. It places a constraint on a molecular Hartree-Fock wavefunction calculation to better match experimental X-ray diffraction data3. It is expected that other similar properties calculated from the constrained wavefunction should also agree better with experiment.

Input Description

The input file contains the crystal structure, atom positions, and basis functions, and experimental X-ray diffraction data. It then gives calculation parameters, and does the calculation. The crystal structure, atom positions, and X-ray data are from the literature4.

Output Description

The main output file is regularly updated to show how far the calculation is from the final answer. Once the final model wavefunction is obtained, the X-ray diffraction data calculated from it are printed out together with the experimental data and compared. The chi2 of one means the calculated and experimental data sets agree to within experimental accuracy.

The coefficients for the wavefunction are stored in the file "n2o4.molecular_orbitals,restricted,ascii". Although not done so in the 465.tonto reference calculation, this data can then be used to calculate other properties of the system, such as the Electron Localisation Function or the electrostatic potential5.

Programming Language

Fortran 95

Known portability issues

Tonto makes extensive use of new features added to the Fortran language with the Fortran 90/95 standards (such as generic interfaces and vector subscripts). Some older compilers may not have complete support for these features; therefore, users may wish to obtain the most recent update of their compiler before trying Tonto.


Last updated: $Date: 2011-08-16 18:23:17 -0400 (Tue, 16 Aug 2011) $