source: ThirdParty/mpqc_open/src/bin/mpqc/mpqcval.dox@ 482400e

/** \page mpqcval 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:
<dl>
  <dt><tt>check</tt><dd>The same as <tt>check0</tt> below.  This
                        is only available from the top-level directory
                        and <tt>src/bin/mpqc/validate</tt>.
  <dt><tt>check0</tt><dd>Run the smallest MPQC verification suite.
                        It tests basic functionality.  This
                        is only available from the top-level directory
                        and <tt>src/bin/mpqc/validate</tt>.
  <dt><tt>check1</tt><dd>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 <tt>src/bin/mpqc/validate</tt>.
  <dt><tt>check2</tt><dd>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 <tt>src/bin/mpqc/validate</tt>.
  <dt><tt>check_clean</tt><dd>Remove MPQC verification suite output files.
                        This is only available from the top-level directory
                        and <tt>src/bin/mpqc/validate</tt>.
  <dt><tt>testbuild</tt><dd>Verify that a variety of small test programs
                        compile.  If static libraries are used, this
                        will require a substantial amount of disk space.
  <dt><tt>testrun</tt><dd>Run a variety of small test programs.  This
                        will build them if necessary.
</dl>

The check targets will run mpqc with the mpqcrun (see \ref mpqcrun)
command.  You can give arguments to mpqcrun by setting
the <tt>MPQCRUN_ARGS</tt> variable on the make command line.

The verification suite is in <tt>src/bin/mpqc/validate</tt>.  After running
it, the output files can be found in <tt>src/bin/mpqc/validate/run</tt>.
The check targets will compare outputs that your build produced to
the reference files in <tt>src/bin/mpqc/validate/ref</tt>.  The input files
can be found with the reference files.
For each comparison, first the status (<tt>ok</tt>,
<tt>missing</tt>, or <tt>failed</tt>) for each file is printed.  If both
statuses are <tt>ok</tt> then an <tt>E:</tt> is printed followed by the
number of digits to which the energies agree.  If they agree to all digits
<tt>99</tt> is printed.  If a gradient was computed, then <tt>Grad:</tt> 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,
<tt>*</tt>, is printed after the number of digits in agreement.

  Finally, you can do a detailed comparison of the contents of the
<tt>ref</tt> and <tt>run</tt> subdirectories by typing <tt>make diff</tt>.

The input files in the verification suite are divided into several categories:
<dl>
  <dt><tt>h2o</tt><dd>These are simple tests that exercise many of MPQC's
        features.

  <dt><tt>h2omp2</tt><dd>Tests that further exercise MP2.

  <dt><tt>h2ofrq</tt><dd>Tests of H<sub>2</sub>O frequencies with a variety
        of methods.

  <dt><tt>mbpt</tt><dd>These tests exercise MP2 as well as the open-shell
        perturbation theory methods.  The various available
        algorithms are tested as well.

  <dt><tt>ckpt</tt><dd>Tests the checkpoint and restart capabilities.

  <dt><tt>symm1</tt><dd>Tests of point group symmetry.

  <dt><tt>symm2</tt><dd>More point group symmetry tests.  These use basis
        sets with higher angular momentum than #symm1#.

  <dt><tt>symm3</tt><dd>Tests automatic point group determination.

  <dt><tt>basis1</tt><dd>A variety of basis sets are tested for first row
        atoms along with hydrogen and helium.

  <dt><tt>basis2</tt><dd>Basis sets test for second row atoms.

  <dt><tt>methods</tt><dd>Basic tests of several of MPQC's methods.

  <dt><tt>clscf</tt><dd>More tests of methods based on CLSCF.

  <dt><tt>hsosscf</tt><dd>More tests of methods based on HSOSSCF.

  <dt><tt>uscf</tt><dd>More tests of methods based on UnrestrictedSCF.

  <dt><tt>dft</tt><dd>More tests of the CLKS method.

  <dt><tt>mp2r12</tt><dd>More tests of MP2-R12.

  <dt><tt>ccaintv3</tt><dd>Tests of embedded CCA integrals components using <tt>intv3</tt>.

  <dt><tt>ccacints</tt><dd>Tests of embedded CCA integrals components using <tt>cints</tt>.

</dl>

*/