Repository navigation
Expand file tree
/
Copy pathREADME
More file actions
41 lines (32 loc) · 1.63 KB
/
Copy pathREADME
File metadata and controls
41 lines (32 loc) · 1.63 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
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.