8000 psi4/src/lib/libint at v1.0 · nominhanggai/psi4 · GitHub
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libint

This is a step-by-step procedure for compiling LIBINT:

1) This compilation requires some significant scratch space.  If the user
has defined the environmental variable SCRATCH, then the compilation
proceeds in $(SCRATCH)/libint.  Otherwise, the default location is
/tmp/$(USER)/libint.  You need to make sure this location has enough
disk space.

2) Edit input.dat and modify input parameters. The following parameters are
valid:
  NEW_AM - the desired maximum angular momentum times 2 (see an example
 below);
  OPT_AM - the desired maximum angular momentum of highly optimized
 machine generated routines times 2. Past this AM level a (slower)
 generic is used. 8 is a very reasonable value.
  MAX_CLASS_SIZE - maximum length of Level 0 functions (if an integral class 
 contains more than MAX_CLASS_SIZE, the corresponding routine will
 be split into several smal
301A
ler ones. This is done to prevent
 compiler from exhausting system resources. Defaults to 785. This should
 probably not be changed).

  *EXAMPLE*: if one wants LIBINT work for up to (gg|gg) integrals (the
 current PSI 2.0 limit), NEW_AM has to be set
 to 8 (g corresponds to l=4, (gg|gg) class will require at most the (l0|l0)
 class to be computed using Level 0 VRR routines). 
 The intended angular momentum limit for PSI 3 is i (l=6), 
 therefore up to (q0|q0) classes are required. NEW_AM must be set to 12.

3) Type 'make' to begin compilation.  This might take awhile. Get a
cup of tea, or go get some sun.

4) If you get any error messages - contact the author.

Edward Valeev
evaleev@ccqc.uga.edu

June 15, 1999.

Compilation directory determination modified by David Sherrill,
Feb 10, 2000.

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