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mirror of https://github.com/TREX-CoE/fparser.git synced 2024-12-23 04:44:04 +01:00

reshuffle

This commit is contained in:
Ravindra Shinde 2021-02-12 09:07:33 +01:00
parent 15772e1855
commit 526cfc2162

View File

@ -1,8 +1,14 @@
# Quotation marks for strings are optional
title = "A sample champ input file specification in config format"
# A string containing a filename:
filename = 'another_file'
# load molecular coordinates using special keyword molecule
molecule = benzene.xyz
[general]
output_directory = "./"
pool = ./pool
@ -16,14 +22,6 @@ title = "A sample champ input file specification in config format"
trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified
restart_vmc = true # .true. T true TRUE
# A string containing a filename:
filename = 'another_file'
# load molecular coordinates using special keyword molecule
molecule = benzene.xyz
[optimization_flags]
optimize_wavefunction = F # Comments after the keywords allowed
optimize_ci = true