source: tests/regression/Parser/Mpqc/post/testMBPT2.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: 466 bytes
RevLine 
[673c7f]1mpqc: (
[e3c4c5]2 checkpoint = no
[673c7f]3 savestate = no
4 do_gradient = yes
5 mole<MBPT2>: (
6 basis = $:basis
7 molecule = $:molecule
[4cbca0]8 memory = 16000000
[673c7f]9 reference<CLHF>: (
[bb74ba]10 maxiter = 1000
[673c7f]11 basis = $:basis
12 molecule = $:molecule
[4cbca0]13 memory = 16000000
[673c7f]14 )
15 )
16)
17molecule<Molecule>: (
18 unit = angstrom
19 { atoms geometry } = {
[4cbca0]20 O [ -0.505735 0 0 ]
21 H [ 0.252867 0 0.504284 ]
22 H [ 0.252867 0 -0.504284 ]
[673c7f]23 }
24)
25basis<GaussianBasisSet>: (
26 name = "3-21G"
27 molecule = $:molecule
28)
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