source: tests/regression/Atoms/Remove/post/test.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: 412 bytes
RevLine 
[3610bb]1% Created by MoleCuilder
2mpqc: (
[e3c4c5]3 checkpoint = no
[3610bb]4 savestate = no
5 do_gradient = yes
6 mole<MBPT2>: (
7 basis = $:basis
8 molecule = $:molecule
[61d69a4]9 memory = 16000000
[3610bb]10 reference<CLHF>: (
[bb74ba]11 maxiter = 1000
[3610bb]12 basis = $:basis
13 molecule = $:molecule
[61d69a4]14 memory = 16000000
[3610bb]15 )
16 )
17)
18molecule<Molecule>: (
19 unit = angstrom
20 { atoms geometry } = {
21 }
22)
23basis<GaussianBasisSet>: (
24 name = "3-21G"
25 molecule = $:molecule
26)
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