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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
Next: Contents
Up: ATSP2K manual
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2001-10-11