You should also run the validation suite if you upgrade your operating system software, since this could change shared libraries that are linking with MPQC and could affect the results. Note that the reference validation suite has not been verified relative to an independent code, except for a few spot checks. If you find that MPQC doesn't produce the same answer as another quantum chemistry program that you trust, then please promptly notify us and send all the details.
The top-level Makefile has several targets that can be used to check an MPQC build. MPQC must be built before one of these targets is used:
check
check0
below. This is only available from the top-level directory and src/bin/mpqc/validate
. check0
src/bin/mpqc/validate
. check1
src/bin/mpqc/validate
. check2
src/bin/mpqc/validate
. check_clean
src/bin/mpqc/validate
. testbuild
testrun
The check targets will run mpqc with the mpqcrun (see mpqcrun) command. You can give arguments to mpqcrun by setting the MPQCRUN_ARGS
variable on the make command line.
The verification suite is in src/bin/mpqc/validate
. After running it, the output files can be found in src/bin/mpqc/validate/run
. The check targets will compare outputs that your build produced to the reference files in src/bin/mpqc/validate/ref
. The input files can be found with the reference files. For each comparison, first the status (ok
, missing
, or failed
) for each file is printed. If both statuses are ok
then an E:
is printed followed by the number of digits to which the energies agree. If they agree to all digits 99
is printed. If a gradient was computed, then Grad:
is printed followed by the number of digits to which the gradients in least agreement agree. Other properties checked in this way include frequencies, diagnostics, and populations.
If two numbers do not agree to the expected accuracy, then an asterisk, *
, is printed after the number of digits in agreement.
Finally, you can do a detailed comparison of the contents of the ref
and run
subdirectories by typing make diff
.
The input files in the verification suite are divided into several categories:
h2o
h2omp2
h2ofrq
mbpt
ckpt
symm1
symm2
symm3
basis1
basis2
methods
clscf
hsosscf
uscf
dft
mp2r12
ccaintv3
intv3
.
ccacints
cints
.