MPQC  3.0.0-alpha
Validating MPQC

After you compile MPQC, you should run the validation suite.

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
The same as check0 below. This is only available from the top-level directory and src/bin/mpqc/validate.
check0
Run the smallest MPQC verification suite. It tests basic functionality. This is only available from the top-level directory and src/bin/mpqc/validate.
check1
Run the intermediate MPQC verification suite. It runs most of the tests, only leaving out very expensive runs. This is only available from the top-level directory and src/bin/mpqc/validate.
check2
Run the complete MPQC verification suite. Depending on the compilation and runtime environment, tests that are not expected to work will be omitted. This is only available from the top-level directory and src/bin/mpqc/validate.
check_clean
Remove MPQC verification suite output files. This is only available from the top-level directory and src/bin/mpqc/validate.
testbuild
Verify that a variety of small test programs compile. If static libraries are used, this will require a substantial amount of disk space.
testrun
Run a variety of small test programs. This will build them if necessary.

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

These are simple tests that exercise many of MPQC's features.

h2omp2

Tests that further exercise MP2.

h2ofrq

Tests of H2O frequencies with a variety of methods.

mbpt

These tests exercise MP2 as well as the open-shell perturbation theory methods. The various available algorithms are tested as well.

ckpt

Tests the checkpoint and restart capabilities.

symm1

Tests of point group symmetry.

symm2

More point group symmetry tests. These use basis sets with higher angular momentum than symm1.

symm3

Tests automatic point group determination.

basis1

A variety of basis sets are tested for first row atoms along with hydrogen and helium.

basis2

Basis sets test for second row atoms.

methods

Basic tests of several of MPQC's methods.

clscf

More tests of methods based on CLSCF.

hsosscf

More tests of methods based on HSOSSCF.

uscf

More tests of methods based on UnrestrictedSCF.

dft

More tests of the CLKS method.

mp2r12

More tests of MP2-R12.

ccaintv3

Tests of embedded CCA integrals components using intv3.

ccacints

Tests of embedded CCA integrals components using cints.


Generated at Sat Jul 7 2012 11:52:49 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.0.