SCM Calculators in ASE¶
The options for the programs in the ADF modeling suite are controlled by a single string containing all the information required to set up the respective calculations with ADFprep.
New Interface Design in ADF2017¶
ADF2017 ships new, simplified versions of all calculator interfaces to ASE. The interfaces for setting up these new classes are not compatible to those in earlier versions of the ADF modeling suite, but support now all calculation options accepted by ADFprep. Examples on the usage of the new classes are shown below.
Interfaces to Individual Programs¶
The ASE calculators for the programs of the ADF modeling suite derive from a common parent class (basically an interface to ADFprep and ADFreport) and differ from each other only in some program-specific filename internals. All of SCM’s ASE interfaces can therefore be constructed in the following fashion
myCalculator = CalculatorName(label, adfprep_options, ...)
CalculatorName can be any of the following:
Usage and Examples¶
Within the ASE repository, the SCM calculator classes are all implemented in calculators/scm.py and can be imported via
from ase.calculators.scm import ADFCalculator
The constructors of the SCM’s calculator classes include the following keywords
Single point energy and gradients calculation with ADF
from ase.io.scmio import * from ase.calculators.scm import * myAtoms = read_scmxyz('myAtoms.xyz') myCalculator = ADFCalculator(label='myCalculation', adfprep_options='-t ADF-EG') myAtoms.set_calculator(myCalculator) print(myAtoms.get_potential_energy())