ACES: Advanced Concepts in Electronic Structure


User Manual

The user interface has not changed between ACES II and ACES III, except that some options available in ACES II do not (yet) work in ACES III.

Therefore the main source of information for using ACES II and ACES III is the ACES II User manual version 2.7.0 (PDF). The older version is ACES II User manual version 2.5.0 (PDF).

The design and performance of ACES III is described in the paper Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations, V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, R. J. Bartlett, J. Chem. Phys, 128, 194104 (15 pages) (2008) (PDF)

The evaluation of one- and two-electron integrals has been implemented completely afresh for ACES III to ensure optimal performance inside a distributed parallel program. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations, N. Flocke and V. Lotrich, J. Comp. Chem., published online May 21, 2008, DOI 10.1002/jcc.21018, (2008) (PDF)

The parallel implementation of the EOM-CC is described in the paper Parallel Implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine, T. Kus, V. Lotrich, R. J. Bartlett, J. Chem. Phys, 130, 124122 (7 pages) (2009) (PDF)

Example input files can be downloaded from the web page with benchmarks.

A course on programming is SIAL is being developed. The first version was taught at UF on Feb 12, 2009 and Feb 18, 2009. The second version was taught at the summer school on HPC in Chemistry, held in Knoxville, TN at the University of Tennessee from Aug 4-7, 2009. The course has five lectures.
  1. SI Architecture and Language definition (1 and 2)
  2. Workings and performance (3 and 4)
  3. Algorithms (5)

A tutorial about using ACES II and ACES III was given at the DoD User Group Conference 2006 in Denver, CO, June 26-29, 2006, by A. Yau Using ACES II and ACES III (PDF) and E. Deumens ACES 3 Tutorial:Efficient Parallel Implementation design (PDF)

Programmer and Developer Manual

To understand the architecture of ACES III and thus to tune performance, at run time, of ACES III for your molecule and your computer there are a few extra options that can be specified in the input file, called ZMAT file in the ACES documentation. These options are explained in the User Guide (PDF) (Dec 16, 2008).

The Coupled Cluster algorithms in ACES III are written in the super instruction assembly language (SIAL). The language is described in the SIAL Programmer Guide (PDF) (May 21, 2011)

The architecture of the super instruction processor (SIP) is described in the SIP Design (PDF) (Oct 1, 2008) and in the tutorial given at User Group Conference 2006 listed above.

An example program written in SIAL to computer the MBPT(2) gradient for a UHF reference is shown here, or can be downloaded.