source: tests/regression/Parser/Mpqc/post/testCLKS.in@ ff4fff9

CombiningParticlePotentialParsing
Last change on this file since ff4fff9 was e3c4c5, checked in by Frederik Heber <heber@…>, 10 years ago

MpqcParser additionally allows to save optimization jobs.

  • this is enabled via a new flag "jobtype" that can be either Default or Optimization.
  • also storing "checkpoint = no" per default for all mpqc input files. This is a safety measures such that no old checkpoint files are used that reside in the same folder accidentally. This is especially important for fragment files.
  • TESTFIX: changed all regression tests comparing against .in files, added new checkpoint statement.
  • TESTFIX: changed unit test ParserMpqcUnitTest in the same manner.
  • Property mode set to 100644
File size: 418 bytes
RevLine 
[673c7f]1mpqc: (
[e3c4c5]2 checkpoint = no
[673c7f]3 savestate = no
4 do_gradient = yes
[4cbca0]5 mole<CLKS>: (
6 functional<StdDenFunctional>:(name=B3LYP)
[673c7f]7 molecule = $:molecule
[4cbca0]8 basis = $:basis
9 maxiter = 1000
10 memory = 16000000
[673c7f]11 )
12)
13molecule<Molecule>: (
14 unit = angstrom
15 { atoms geometry } = {
[4cbca0]16 O [ -0.505735 0 0 ]
17 H [ 0.252867 0 0.504284 ]
18 H [ 0.252867 0 -0.504284 ]
[673c7f]19 }
20)
21basis<GaussianBasisSet>: (
22 name = "3-21G"
23 molecule = $:molecule
24)
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