source: tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in@ fe02bf

Last change on this file since fe02bf was 41d023, checked in by Frederik Heber <heber@…>, 13 years ago

Renamed SetMpqcParametersAction to SetParserParametersAction and generalized.

  • now we may set the parameters of basically any parser, so far it's probably just mpqc and pis3.
  • changed operator<<(FormatParser_Parameters): no output when value is empty string.
  • changed operator>>(FormatParser_Parameters): Asserts were not really making sure that value_iter and param_iter were readible.
  • Added regression test on setting psi3 parameters (wfn).
  • Property mode set to 100644
File size: 400 bytes
RevLine 
[673c7f]1mpqc: (
2 savestate = no
3 do_gradient = yes
[4cbca0]4 mole<CLKS>: (
5 functional<StdDenFunctional>:(name=B3LYP)
[673c7f]6 molecule = $:molecule
[4cbca0]7 basis = $:basis
8 maxiter = 499
9 memory = 16000000
[673c7f]10 )
11)
12molecule<Molecule>: (
13 unit = angstrom
14 { atoms geometry } = {
[4cbca0]15 O [ -0.505735 0 0 ]
16 H [ 0.252867 0 0.504284 ]
17 H [ 0.252867 0 -0.504284 ]
[673c7f]18 }
19)
20basis<GaussianBasisSet>: (
[4cbca0]21 name = "4-31G"
[673c7f]22 molecule = $:molecule
23)
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