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/** \page mpqcval Validating MPQC
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After you compile MPQC, you should run it through the validation suite.
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After you compile MPQC, you should run the validation suite.
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You should also run the validation suite if you upgrade your operating
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system software, since this could change shared libraries that are linking
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with MPQC and could affect the results.
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The validation suite is in <tt>src/bin/mpqc/validate</tt>. The
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input files are divided into several categories:
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Note that the reference validation suite has not been verified
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relative to an independent code, except for a few spot checks. If you find
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that MPQC doesn't produce the same answer as another quantum chemistry
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program that you trust, then please promptly notify us and send all the
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The top-level Makefile has several targets that can be used to check
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an MPQC build. MPQC must be built before one of these targets is used:
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<dt><tt>check</tt><dd>The same as <tt>check0</tt> below. This
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is only available from the top-level directory
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and <tt>src/bin/mpqc/validate</tt>.
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<dt><tt>check0</tt><dd>Run the smallest MPQC verification suite.
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It tests basic functionality. This
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is only available from the top-level directory
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and <tt>src/bin/mpqc/validate</tt>.
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<dt><tt>check1</tt><dd>Run the intermediate MPQC verification suite.
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It runs most of the tests, only leaving out
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very expensive runs. This
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is only available from the top-level directory
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and <tt>src/bin/mpqc/validate</tt>.
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<dt><tt>check2</tt><dd>Run the complete MPQC verification suite.
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Depending on the compilation and runtime
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environment, tests that are not expected
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to work will be omitted. This
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is only available from the top-level directory
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and <tt>src/bin/mpqc/validate</tt>.
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<dt><tt>check_clean</tt><dd>Remove MPQC verification suite output files.
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This is only available from the top-level directory
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and <tt>src/bin/mpqc/validate</tt>.
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<dt><tt>testbuild</tt><dd>Verify that a variety of small test programs
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compile. If static libraries are used, this
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will require a substantial amount of disk space.
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<dt><tt>testrun</tt><dd>Run a variety of small test programs. This
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will build them if necessary.
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The check targets will run mpqc with the mpqcrun (see \ref mpqcrun)
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command. You can give arguments to mpqcrun by setting
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the <tt>MPQCRUN_ARGS</tt> variable on the make command line.
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The verification suite is in <tt>src/bin/mpqc/validate</tt>. After running
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it, the output files can be found in <tt>src/bin/mpqc/validate/run</tt>.
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The check targets will compare outputs that your build produced to
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the reference files in <tt>src/bin/mpqc/validate/ref</tt>. The input files
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can be found with the reference files.
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For each comparison, first the status (<tt>ok</tt>,
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<tt>missing</tt>, or <tt>failed</tt>) for each file is printed. If both
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statuses are <tt>ok</tt> then an <tt>E:</tt> is printed followed by the
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number of digits to which the energies agree. If they agree to all digits
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<tt>99</tt> is printed. If a gradient was computed, then <tt>Grad:</tt> is
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printed followed by the number of digits to which the gradients in least
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agreement agree. Other properties checked in this way include frequencies,
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diagnostics, and populations.
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If two numbers do not agree to the expected accuracy, then an asterisk,
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<tt>*</tt>, is printed after the number of digits in agreement.
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Finally, you can do a detailed comparison of the contents of the
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<tt>ref</tt> and <tt>run</tt> subdirectories by typing <tt>make diff</tt>.
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The input files in the verification suite are divided into several categories:
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<dt><tt>h2o</tt><dd>These are simple tests that exercise many of MPQC's
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<dt><tt>dft</tt><dd>More tests of the CLKS method.
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<dt><tt>mp2r12</tt><dd>More tests of MP2-R12.
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<dt><tt>ccaintv3</tt><dd>Tests of embedded CCA integrals components using <tt>intv3</tt>.
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<dt><tt>ccacints</tt><dd>Tests of embedded CCA integrals components using <tt>cints</tt>.
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To generate the input files change into the
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<tt>src/bin/mpqc/validate</tt> subdirectory of your object directory (where
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you compiled MPQC) and type <tt>make inputs</tt>. This will create a
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<tt>run</tt> subdirectory containing MPQC input files ending with the
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<tt>.in</tt> suffix. Files ending with a <tt>.qci</tt> suffix will also be
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placed in the <tt>run</tt> directory. These contain a description of the
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calculation that is used by the utility program that checks the results of
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Next you need to run the calculations. You might want to start with the
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<tt>h2o</tt> input files first since they shouldn't take too long to run.
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For the <tt>ckpt</tt> calculations you should run the calculations
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alphabetically by input file name. This ensures that the checkpoint files
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will be created before they are needed.
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While the test calculations are running you can begin monitoring the
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results by typing <tt>make checkrun</tt> in the
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<tt>src/bin/mpqc/validate</tt> directory. This will first do some
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consistency checks between pairs of files selected from the <tt>ckpt</tt>,
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<tt>dft</tt>, <tt>mbpt</tt>, <tt>symm1</tt>, and <tt>symm2</tt> groups of
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calculations (see below for a discussion of the output for comparison of
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two files). Then each file is individually checked. An <tt>ok</tt> is
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printed next the test name, if it looks like the calculation made it to the
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end. A <tt>missing</tt> means the output file could not be found. A
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<tt>failed</tt> means that the output file has problems (or the calculation
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may still be running).
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Next you will want to see if your compiled MPQC produces the same answer
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as ours. Note that our reference validation suite has not been verified
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relative to an independent code, except for a few spot checks. If you find
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that MPQC doesn't produce the same answer as another quantum chemistry
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program that you trust, then please promptly notify us and send all the
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details. The reference validation suite is distributed separately from
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MPQC. Obtain it (hopefully it is available where you got the source code)
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and untar it in the <tt>src/bin/mpqc/validate</tt> subdirectory of your
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MPQC object code directory. This will create the <tt>ref</tt>
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subdirectory. Now you can type <tt>make check</tt> and outputs in the
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<tt>ref</tt> and <tt>run</tt> directories will be pairwise compared.
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When files are pairwise compared first the status (<tt>ok</tt>,
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<tt>missing</tt>, or <tt>failed</tt>) for each file is printed. If both
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statuses are <tt>ok</tt> then an <tt>E:</tt> is printed followed by the
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number of digits to which the energies agree. If they agree to all digits
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<tt>99</tt> is printed. If a gradient was computed, then <tt>Grad:</tt> is
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printed followed by the number of digits to which the gradients in least
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agreement agree. Other properties checked in this way include frequencies,
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diagnostics, and populations.
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If two numbers do not agree to the expected accuracy, then an asterisk,
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<tt>*</tt>, is printed after the number of digits in agreement.
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Finally, you can do a detailed comparison of the contents of the
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<tt>ref</tt> and <tt>run</tt> subdirectories by typing <tt>make diff</tt>.
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removed
src/bin/mpqc/mpqcval.dox
