diff --git a/src/Config_Fortran/example_1_input.cfg b/src/Config_Fortran/example_1_input.cfg index 4e924aa..3f30d95 100644 --- a/src/Config_Fortran/example_1_input.cfg +++ b/src/Config_Fortran/example_1_input.cfg @@ -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