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32 lines
794 B
INI
32 lines
794 B
INI
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# Quotation marks for strings are optional
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title = "A sample champ input file specification in config format"
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[general]
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output_directory = "./"
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pool = ./pool
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basis = ./pool/BFD-T-normf0
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pseudo = "./pool/BFD"
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[mixed]
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# energy units
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unit = "Ha"
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maximum_iterations = 1000 # max_iter
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trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified
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restart_vmc = true # .true. T true TRUE
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# A string containing a filename:
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filename = 'another_file'
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# load molecular coordinates using special keyword molecule
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molecule = benzene.xyz
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[optimization_flags]
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optimize_wavefunction = F # Comments after the keywords allowed
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optimize_ci = true
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optimize_orbitals = .true.
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optimize_jastrow = true
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