mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-10-02 14:31:08 +02:00
49 lines
990 B
INI
49 lines
990 B
INI
# 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'
|
|
|
|
# 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
|
|
|
|
# A string containing a filename:
|
|
title = 'A sample champ input file specification in config format'
|
|
|