source: tests/regression/Parser/Mpqc/post/doublewater.in@ 7e81ca

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Last change on this file since 7e81ca 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: 539 bytes
Line 
1% Created by MoleCuilder
2mpqc: (
3 checkpoint = no
4 savestate = no
5 do_gradient = yes
6 mole<MBPT2>: (
7 basis = $:basis
8 molecule = $:molecule
9 memory = 16000000
10 reference<CLHF>: (
11 maxiter = 1000
12 basis = $:basis
13 molecule = $:molecule
14 memory = 16000000
15 )
16 )
17)
18molecule<Molecule>: (
19 unit = angstrom
20 { atoms geometry } = {
21 O [ -0.506 0 0 ]
22 H [ 0.253 0 0.504 ]
23 H [ 0.253 0 -0.504 ]
24 O [ 1.494 0 0 ]
25 H [ 2.253 0 0.504 ]
26 H [ 2.253 0 -0.504 ]
27 }
28)
29basis<GaussianBasisSet>: (
30 name = "3-21G"
31 molecule = $:molecule
32)
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