source: tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at@ 7159ed

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Last change on this file since 7159ed was 4cbca0, checked in by Frederik Heber <heber@…>, 15 years ago

Implemented full MpqcParser::load().

  • regression tests for four theories: CLHF, CLKS, MBPT2, MBPT2_R12.
  • extended regression test on set-mpqc-parameters by checking changed value against a written file.
  • Property mode set to 100644
File size: 1.5 KB
RevLine 
[963321a]1### MPQC basis
2
3AT_SETUP([Parser - MPQC - set basis])
4AT_KEYWORDS([options])
5AT_CHECK([pwd],[ignore],[ignore])
[4cbca0]6AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
[963321a]7AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
8AT_CLEANUP
9
10AT_SETUP([Parser - MPQC - set maxiter])
11AT_KEYWORDS([options])
12AT_CHECK([pwd],[ignore],[ignore])
[4cbca0]13AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
[963321a]14AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
15AT_CLEANUP
16
17AT_SETUP([Parser - MPQC - set theory])
18AT_KEYWORDS([options])
19AT_CHECK([pwd],[ignore],[ignore])
[4cbca0]20AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
[963321a]21AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
22AT_CLEANUP
[4cbca0]23
24AT_SETUP([Parser - MPQC - check in file])
25AT_KEYWORDS([options])
26AT_CHECK([pwd],[ignore],[ignore])
27AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
28AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/$file], 0, [ignore], [ignore])
29AT_CLEANUP
30
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