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This commit is contained in:
Ravindra Shinde 2021-02-12 09:07:33 +01:00
parent 15772e1855
commit 526cfc2162
1 changed files with 7 additions and 9 deletions
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src/Config_Fortran/example_1_input.cfg
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@ -1,8 +1,14 @@
# Quotation marks for strings are optional # Quotation marks for strings are optional
title = "A sample champ input file specification in config format" 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] [general]
output_directory = "./" output_directory = "./"
pool = ./pool 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 trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified
restart_vmc = true # .true. T true TRUE 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] [optimization_flags]
optimize_wavefunction = F # Comments after the keywords allowed optimize_wavefunction = F # Comments after the keywords allowed
optimize_ci = true optimize_ci = true