The ATomic Structure Package  - Version 2K  
      ==============================================

      Charlotte Froese Fischer and Georgio Tachiev, Vanderbilt University
      Gediminas Gaigalas, Institute for Theoretical Physics, Vilnius
      Michel Godefroid, Free University of Brussels

                (COPYRIGHT  2006)

This package is similar to the package described in the
book, "Computational Atomic Structure: An MCHF approach"
by C. Froese Fischer, Tomas Brage, and Per J\"onsson, but has
been modified and extended in a number of ways:

   1) extended to arbitrarily filled f-shells
   2) modified for fully orthogonal methodology (NO NON-ORTHOGONALITY!)
   3) modified for more efficient evaluation of matrix elements
   4) modified for sparse matrix methods using the Davidson algorithm
   5) extended for optimization on multiple terms or eigenvalues
   6) modified for efficient calculations of iso-electronic sequences
   7) modified to use biorthogonal transformations for transitions
   8) modified for Message passing (MPI) versions of the code
 
Modifications published in this version were performed by the following:
  Sparse methods:             C. Froese Fischer  and her group
                                 (email: [email protected]
  Angular Integration:        Gediminas Gaigalas (email: [email protected])
  Radial and MPI codes:       Georgio Tachiev    (email: [email protected])
  Nonorthogonal transitions:  Michel Godefroid   (email: [email protected])

Other  collaborators who have contributed to earlier versions include:

         Tomas Brage
         Alan Hibbert 
         Andrei Irimia
         Per J\"onsson
         Bin Liu
         Gregory Miecznik
         Misha Saparov
         Andreas Stathopoulos
	 Lennart Sturesson
	 Vernea Meisner Umar
         Nathalie Vaeck
         Claes Goran Wahlstrom

Their contributions are greatly appreciated.

         September, 2006
         -----------------

The work of C. Froese Fischer and her group was supported by the 
Chemical Sciences, Geosciences and Biosciences Division, Office of Basic 
Energy Sciences, Office of Science, U.S.  Department of Energy since 1978.


#                       INSTALLATION

# 1. For installation the package requires several environmental 
#    variables to be correctly initialized as described below.  
# 
# 2. To compile go to src and type "make"
# 3. the binaries will be compiled in ${ATSP}/bin
# 4. The libraries will be compiled in ${ATSP}/lib
# 5.  If code for 64 bit architectures is needed, the library file
#     src/lib/libcom/alloc_LINUX_64.f should be copied to 
#     src/lib/libcom/alloc_LINUX.f
# 
# To compile biotr_ang and biotr_tr (which split the biotr calculation)
# go to src90 and type "make"


Below is an example of variables being set in a .cshrc file with the use
of a Portland Group Fortran compiler.  For a more general discussion, 
consult the CPC publication.
#########################################################################

#  ... Set the atsp HOME directory and place binaries on search path
#      upon login after executables have been created.

setenv ATSP  ${HOME}/atsp_cpc
set path = ( ${ATSP}/bin $path  . )

#  ... Set the location of temporary MPI files
setenv MPI_TMP "/tmp/$USER"

#  ... Define Fortran  Compiler variables
setenv FC "pgf90"                          # Fortran compiler
setenv FC_MPI "mpif90"                     # MPI compiler
setenv FC_FLAGS "-fast -tp p6 -byteswapio" # Serial code compiler flags
setenv FC_MPIFLAGS "-O2 "                  # Parallel code compiler flags
setenv FC_LD                               # Fortran loader flags
setenv FC_MPILD "-Bstatic"                 # Parallel linker flags
setenv FC_MALLOC LINUX                     # memory allocation routine


#  ... Define C++ compiler variables
setenv CPP "g++"                           # C++ compiler
setenv CPP_FLAGS "-O3"                     # C++ compiler flags
setenv CPP_LD "-static"                    # C++ linker


# ... Define Lapack libraries
setenv LAPACK_DIR /usr/pgi/linux86/6.1/lib # Location of the Lapack libraries
setenv LAPACK_LIB "-llapack -lblas"        # Libraries to be searched.