These directories contain utility routines which are used in more
than one link. The directories and their contents are:
****Character_Manipulation_Subroutines:****
This contains most of the character manipulation routines.
****Common_Los_Alamos_Mathematical_Subroutines:**** (common los alamos mathematical subroutines)
This contains routines for performing general matrix operations, etc.
many of the routines from the blas and eispack which we use in the
codes are also kept here. the idea is that if you have "fast"
versions of some of these standard routines available, then when you
link to the $MD_LIB you will get the "fast" versions loaded instead. This
is done using .F or .F90 suffices which invokes the Fortran preprocessor.
The preprocessor then compiles a set of routines that call the machine codes.
****dft:****
These contain routines used by density functional links. Currently they are not
supported.
****Double_Precision_Integral_Library:****
These are a few routines needed by the rys polynomial section
of the integal code which must be compiled with the "double precision"
option on the cray. they are normally compiled on 32-bit unix stations with no
special flags.
****Integral_Library:****
These are various auxiliary routines used by the integral and
derivative links.
****IOsys_Subroutines:****
This directory contains the machine independent portions of iosys,
the i/o manager. This manager allows very efficient and transparent
use of input/output.
****Mathematical_Subroutines:****
This contains many of the "higher level" matrix manipulation routines,
diagonalizers, etc. many of them ultimately call a routine from
the blas or some other standard package.
****Machine_Dependent_Subroutines:**** T
This directory contains those subroutines which are machine dependent. In the
current environment most if not all of these routine are the same in every OS.
This was not the case 30 years ago.
****Symmetry_Library:****
Routines to handle the determination of symmetry. When symmetry can be
used in a code, it significantly can reduce the work. Not all of the links can
use symmetry.
****General_Utility_Subroutines:****
Generic matrix output routines, etc.
****tcgmsg:****
The message passing library from Robert Harrison at PNL. this is
necessary if the parallel implementation is used. Note that this should
be done separately. Go to the makefile for that directory.