Repository navigation
libint
Directory actions
More options
Directory actions
More options
libint
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|
parent directory.. | ||||
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 smaller 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.