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fparser/parser/old/example_1_output.md
Ravindra Shinde 69496b3bb6 clean up
2021-03-25 16:33:48 +01:00

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# Configuration file (markdown format)
## No category
* A string containing a filename
filename = 'another_file'
## general
* a basis file with its location
basis = './pool/BFD-T-normf0'
* output directory
output_directory = './'
* a pool directory containing required files
pool = './pool'
* a pseudopotential file with its location
pseudo = './pool/BFD'
## mixed
* Maximum iterations
maximum_iterations = 1000
* Restart VMC ?
restart_vmc = T
* Trial energies
trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
* Energy unit
unit = 'Ha'
## No category
* Molecule's coordinates in xyz file format
molecule = 'benzene.xyz'
## optimization_flags
* optimize ci
optimize_ci = T
* optimize jastrow
optimize_jastrow = T
* optimize orbitals
optimize_orbitals = T
* optimize wavefunctions
optimize_wavefunction = F
## No category
* A string containing a filename
title = 'A sample champ input file specification in config format'