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75 lines
1.1 KiB
Markdown
75 lines
1.1 KiB
Markdown
# Configuration file (markdown format)
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## No category
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* 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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## No category
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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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## No category
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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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