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49 lines
990 B
INI
49 lines
990 B
INI
# A string containing a filename:
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filename = 'another_file'
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[general]
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# a basis file with its location:
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basis = './pool/BFD-T-normf0'
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# output directory:
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output_directory = './'
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# a pool directory containing required files:
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pool = './pool'
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# a pseudopotential file with its location:
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pseudo = './pool/BFD'
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[mixed]
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# Maximum iterations:
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maximum_iterations = 1000
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# Restart VMC ?:
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restart_vmc = T
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# Trial energies:
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trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
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# Energy unit:
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unit = 'Ha'
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# Molecule's coordinates in xyz file format:
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molecule = 'benzene.xyz'
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[optimization_flags]
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# optimize ci:
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optimize_ci = T
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# optimize jastrow:
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optimize_jastrow = T
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# optimize orbitals:
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optimize_orbitals = T
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# optimize wavefunctions:
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optimize_wavefunction = F
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# A string containing a filename:
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title = 'A sample champ input file specification in config format'
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