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Preface

In this manual a new MCHF atomic-structure package is presented based on dynamic memory allocation, sparse matrix methods, and a recently developed angular library. It is meant for large-scale calculations in a basis of orthogonal orbitals within a state or group of terms of arbitrary parity. The MPI versions of CPU and storage demanding applications are also presented. This manual provides basic information for performing atomic structure calculations with atsp2K. Large scale serial and parallel calculations are demonstrated, using the N-like electronic sequence,  [*]. A number of scripts are described with the purpose of automating the calculations and processing the computed data. For most of the applications this paper also provides information on program structure and flow. The sections of this document are arranged considering the user's prospective of using atsp2K. Chapter 1, describes details about compiling the package and the installation process. Chapter 2 gives the required steps for transition calculations and explains helpful shell scripts. Generally, the scripts are used for batch computing, but they may also be used in interactive mode for automating the tasks. Further, chapter 3 to 13 describe important computational details, program structure, program flow and give information about the major features. This information may be helpful for further modifications and improvement. Chapter 14 explains the file I/O and formats, used to communicate between various applications. Finally, the appendix tabulates the common data structures. In the MCHF approach, the first step is to find an approximate wave function of the initial and final states. Once a set of wave functions has been determined, the Breit-Pauli relativistic corrections can be applied and a number of atomic properties can be computed, including the relativistic transition rates, lifetimes, energies. The manual explain the calculation steps which can be performed in batch or interactive mode. The preferred method for computing with atsp2K is in batch mode and a number of shell scripts are shown for each step. For large cases batch processing using shell scripts is a necessity. For smaller cases and in interactive mode scripts simplify and automate tasks and in addition, each shell script is by itself a record of how the data was computed. It is also an example how to provide the expected input. The scripts also serve in automating repetitive steps in computing the electronic sequences. Included are sections of screen output which demonstrate the computational process and important case parameters. The screen output also serves to confirm proper execution of the code. The code needs a FORTRAN90 compiler to generate executable. The following compilers have been tested: PGI's pgf90, xlf, Digital FORTRAN f90, Sun's f90. The atsp2K package has been tested on many platforms, but primarily on Dec, ibm/SP, Cray t3e, Linux, rs6000, Sun. atsp2K has been applied to many atomic systems and for computing the Li-, Be, B-, C-, N-, O-, F-, Na-like electronic systems ( [*][*][*][*]). The atsp2K code including all computed data are available at the http://www.vuse.vanderbilt.edu/cff/mchf_collection
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2001-10-11