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Last change
on this file since 0f3042 was 41d023, checked in by Frederik Heber <heber@…>, 14 years ago |
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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).
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Property mode
set to
100644
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File size:
357 bytes
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| 1 | mpqc: (
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| 2 | savestate = no
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| 3 | do_gradient = yes
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| 4 | mole<CLHF>: (
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| 5 | molecule = $:molecule
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| 6 | basis = $:basis
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| 7 | maxiter = 1000
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| 8 | memory = 16000000
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| 9 | )
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| 10 | )
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| 11 | molecule<Molecule>: (
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| 12 | unit = angstrom
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| 13 | { atoms geometry } = {
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| 14 | O [ -0.505735 0 0 ]
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| 15 | H [ 0.252867 0 0.504284 ]
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| 16 | H [ 0.252867 0 -0.504284 ]
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| 17 | }
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| 18 | )
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| 19 | basis<GaussianBasisSet>: (
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| 20 | name = "3-21G"
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| 21 | molecule = $:molecule
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| 22 | )
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