Candidate_v1.7.0
stable
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Last change
on this file since 91c409 was 9259c3, checked in by Frederik Heber <frederik.heber@…>, 7 weeks ago |
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MPQC_OPEN: Fixes unit tests.
- several unit tests programs actually need arguments.
Those have been copnverted to autotest test cases.
- half of these new test cases are expected to fail because
modules cannot be properly loaded.
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-
Property mode
set to
100644
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File size:
857 bytes
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| 1 | % Emacs should use -*- KeyVal -*- mode.
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| 2 |
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| 3 | mole: [
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| 4 | <PsiCCSD>: (
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| 5 | memory = 40000000
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| 6 |
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| 7 | % Psi Environment data
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| 8 | psienv<PsiExEnv>: (
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| 9 | cwd = ./
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| 10 | fileprefix = psi.test
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| 11 | nscratch = 1
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| 12 | scratch = [ "/tmp/" ]
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| 13 | )
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| 14 |
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| 15 | % MolecularEnergy input
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| 16 | molecule<Molecule>: (
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| 17 | symmetry = auto
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| 18 | {atoms geometry} = {
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| 19 | H [ -1.5 0.0 -0.3 ]
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| 20 | H [ 1.5 0.0 -0.3 ]
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| 21 | O [ 0.0 0.0 1.0 ]
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| 22 | }
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| 23 | )
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| 24 |
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| 25 | % Basis input
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| 26 | basis<GaussianBasisSet>: (
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| 27 | molecule = $..:molecule
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| 28 | name = "cc-pVDZ"
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| 29 | )
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| 30 |
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| 31 | reference<PsiCLHF>: (
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| 32 | psienv = $..:psienv
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| 33 | molecule = $..:molecule
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| 34 | basis = $..:basis
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| 35 | docc = [ 3 0 1 1 ] socc = [ 0 0 0 0 ]
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| 36 | )
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| 37 | )
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| 38 | ]
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| 39 |
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| 40 | opt: [
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| 41 | <QNewtonOpt>: (
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| 42 | convergence = 1.0e-4
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| 43 | function = $:mole:0
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| 44 | update<BFGSUpdate>:()
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| 45 | )
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| 46 | ]
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| 47 |
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