where prog_name is the name of the new code, and wait. Depending on the machine, and how the code is compiled, the test takes approximately 15 mins to 1 hour. If you are not sure whether the path to your new code is correctly set, better give the complete (i.e. absolute) name of the new code.
elk_test prog_name
The script file is in the $MCTDH_DIR/bin directory of the package. If the command elk_test is not found, check that your path contains this directory. If not, add the path.
If there is a problem with finding files or programs, check that the variables in the elk_test script are set correctly:
testcode |
the name of the executable to be tested, e.g mctdh81. |
ovlcode |
a version of the overlap program, e.g. overlap81. |
compcode |
a version of the compare program, e.g. compare81. |
comppath |
the path to the comparison set of test files, i.e. those that have been previously calculated by elk_test_gen and are known to be correct. |
The script elk_test knows several options. If one types elk_test -h one obtains:
Purpose: Test of the MCTDH program
Usage: elk_test [-h -c compname -o overlap -t compare -i inppath
-n number -r -b num -e num] progname
-h: Print this help text.
-c: Use "compname" as comparison directory.
If "compname" ends with a slash, $MCTDH_PLATFORM will be appened.
-o: Use "overlap" program for overlaps.
-t: Use "compare" program for tests.
-i: Use test?.inp files from "inppath".
If inppath=c, i.e. "-i c", comppath is used as inppath.
-r: Re-do tests that failed in a previous elk_test-run.
-n: Do tests only for the number(s) that follow -n.
Quote the argument of -n if it contains blanks,
e.g.: -n 7 or -n '3 7 21'
With option -n elk_test will run the required tests
regardless whether they already exist or not.
-w: Do tests only for wavepackets.
-1: Do tests only for density operators of Typ I.
-2: Do tests only for density operators of Typ II.
-b: Begin the test with the number following -b.
-e: End the test with the number following -e.
Default overlap : \
Default compare : \ (run "elk_test -h" to see how these
Default comparison : / are set for you)
Default tests : /
One may have to use the -c option if the directory
which contains the data for comparison is not the default one. In
fact, it is recommended that one adjust the default setting to
ones demand before runing elk_test the first time. The
defaults are set at the top of the shell script.
If some test did fail, fix the code and re-run elk_test.
If the name-directory of a particular test already exists,
elk_test will read and analyse the data, but will not
run mctdh again, if a name-file already exisit. In order
to re-do the failed tests use the -r or -n
option.
If you want to perform a partial test, you may use the options -b
(begin) and -e (end). I.e. elk_test -b 3 -e 15
mctdh83 will run the tests 3,4,..,15. Test50 and
higher are testing density operator propagation.
testXX: Passed hard limit
testXX: Passed *SOFT* limit
testXX: FAILED
Hard limit passed means that the maximum difference found in the numerical comparisons between the source code versions is < 10-12. The soft limit is < 10-6.
where prog_name is the name of the program to be used for the generation. The test set is generated using the input files in $MCTDH_DIR/elk_inputs. The elk_test_gen script also contains variables specifying the code to be used. The script file is in $MCTDH_DIR/bin. If the command elk_test_gen is not found, check that your path contains this directory. The output directory is the current directory with $MCTDH_PLATFORM appended if the pwd-path ends otherwise. elk_test_gen will make the output directory if it does not exist.
elk_test_gen prog_name
One may use options to change the paths of the input and output files. Running elk_test_gen -h yields:
Purpose: Generates a set of test files for the MCTDH program.
Usage: elk_test_gen [-h] [-i inpname] [-o outname] progname
-h: Print this help text.
-i: Get input files from "inpname" directory.
-o: Write output in "outname" directory.
If outname ends with a slash, $MCTDH_PLATFORM will be appened.
The default outname is the current directory (with /$MCTDH_PLATFORM).
The default setting reads:
Potfit code: potfit81
Input set : /worka/dieter/mctdh81.102/elk_inputs
Output path: /worka/dieter/mctdh81.102/elktests/i686
If one or some of the runs failed, fix the error and run elk_test_gen again. The script will not re-do succesfully installed sets.
By typing elk_test_gen when in the comparison test directory the new test files will be generated. The elk_test can then be re-run, including this new comparison.
1:### Test of NOCl1 / CMF integrator ### 2:### Test of NOCl1 / default VMF integrator ### 3:### Test of NOCl1 / build option ### 4:### Test of NOCl1 / FFT basis-section ### 5:### Test of NOCl1 with full potential ### 6:### Test of NOCl1 with full potential / CDVR ### 7:### Test of pyrazine 4-mode multi-set ### 8:### Test of pyrazine 4-mode single-set ### 9:### Test of pyrazine 4-mode interaction picture ### 10:### Test of Propagation of CH3I (combined mode multi-packet version) ### 11:### Test of Relaxation of NOCl0 ### 12:### Test of Relaxation of CH3I (Single-packet version) ### 13:### Test of Relaxation of CH3I (Multi-packet version) ### 14:### Test of Propagation of CH3I (Single-packet version) ### 15:### Test of Propagation of CH3I (multi-packet version) ### 16:### Test of NOCl restart adding spfs ### 17:### Test of NOCL1 continuation ### 18:### Test of pyrazine 4-mode: CMF integrator + natural orbitals ### 19:### Test of pyrazine 4-mode: VMF integrator + natural orbitals ### 20:### Test of H+D2 (J=0) reactive scattering ### 20:### 3D H+D2(nu=0) reactive scattering in Jacobian coordinates ### 20:### Adiabatic correction, natpot, sinus-dvr, leg-dvr, CMF, ### 21:### Test of H2/surface scattering. sphfbr, fft periodic ### 22:### Test of Propagation of CH3I (multi-packet, CMF, h-proj option) ### 23:### Test of H2/surface scattering. test for autocap ### 24:### Test of NOCl, multi-packet ### 25:### Test of pyrazine 4-mode multi-set multi-packet ### 26:### Test of KLeg. H+D2 reactive scattering (J>0) ### 26:### 4D H+D2 reactive scattering in Jacobian coordinates ### 26:### Adiabatic correction, natpot, sinus-dvr, kleg-dvr, CMF ### 27:### Test of expectation / Butatriene linear 5-mode model ### 28:### Test of N2/surface scattering. PLeg, fft, exp -DVRs. CMF ### 29:### Test of Relaxation=0 of CH3I (Multi-packet version) ### 30:### Test of NOCl / Time-dependent operator ### 31:### Test of CO2 / CMF integrator ### 32:### Test of NOCl / Time-dep. operator / RK8 integrator & imp-ortho ### 33:### Test of HONO, N=O excitation / Impr. Relaxation, lock, precon ### 50:### Test of: density2 / VMF / closed / Temp / Henon-Heiles ### 51:### Test of: density2 / VMF / open / Temp / Henon-Heiles ### 52:### Test of density2 / Pyrazine 4 modes / CMF / s= 3 ### 53:### Test of density2 / Pyrazine 4 modes / VMF / s=3 ### 54:### Test of density2 / Pyrazine 4 modes / CMF / s=2 / Temperature ### 55:### Test of density2 / Pyrazine 4 modes / CMF / s=2 / linear ### 56:### Test of density2 / linear / Relax / NOCl S0 surface ### 57:### Test of density2 / linear / Propagation of NOCl1 to 10 fs. ### 58:### Test of density1 / VMF / closed / Temp / Henon-Heiles system ### 59:### Test of density1 / VMF / open / Temp / Henon-Heiles system ### 60:### Test of density1 / VMF / closed / Temp / Pyrazine 4 moden ### 61:### Test of density1 / VMF / open / Pyrazine 4 moden ###