source: tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in@ 41d023

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Last change on this file since 41d023 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: 357 bytes
Line 
1mpqc: (
2 savestate = no
3 do_gradient = yes
4 mole<CLHF>: (
5 molecule = $:molecule
6 basis = $:basis
7 maxiter = 1000
8 memory = 16000000
9 )
10)
11molecule<Molecule>: (
12 unit = angstrom
13 { atoms geometry } = {
14 O [ -0.505735 0 0 ]
15 H [ 0.252867 0 0.504284 ]
16 H [ 0.252867 0 -0.504284 ]
17 }
18)
19basis<GaussianBasisSet>: (
20 name = "3-21G"
21 molecule = $:molecule
22)
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