Print a specific result, or a list of all results. For example
print(precision = 10)
The print command can also be used to print messages in the output.
This command can appear in the global context.Options
load
-
Load a result set and print its contents. For example
prints a table of results from the first DFT calculation.foo := dft(structure(molecule = water) xc = LDA ao = DZP) bar := dft(structure(molecule = water) xc = PBE ao = DZP) print(load = foo)
Similarly
prints out only the total energy from the first calculation.foo := dft(structure(molecule = water) xc = LDA ao = DZP) bar := dft(structure(molecule = water) xc = PBE ao = DZP) print(load = foo variable = energy)
- The type is string
- There is no default value.
message
-
Print out specified message.
- The type is string
- There is no default value.
precision
-
Decimal precision.
- The type is int
- The default is 10
result
-
Print out only the specified result set -- please use load instead.
This option is deprecated.
- The type is string
- There is no default value.
results
-
Print out all results, as in
print(results = true)
- The type is bool
- The default is false
units
-
Print out unit conversion information (for example bohr to angstrom).
- The type is bool
- The default is false
variable
-
Print out only the specified variable. For example
prints the energy from the last calculation.dft(structure(molecule = water) xc = LDA ao = DZP) print(variable = energy)
Can be combined with result as described under that option.
- The type is string
- There is no default value.