QCDB API

qcdb Package

Module to facilitate quantum chemical computations on chemical databases. Contains Molecule class and physical constants from psi4 suite.

isort:skip_file

Functions

activate(mol)
cbs(func, label, **kwargs)	Function to define a multistage energy method from combinations of basis set extrapolations and delta corrections and condense the components into a minimum number of calculations.
compare_dicts(expected, computed, *args, ...)
compare_matrices(expected, computed, *args, ...)
compare_vibinfos(expected, computed, tol, label)	Compare two dictionaries of vibration Datum objects.
compute(input_data, program[, ...])	Run an analytic single-point specified in input_data through program qcprog.
corl_xtpl_helgaker_2(mtdname, zLO, valueLO, ...)	Extrapolation scheme for correlation energies with two adjacent zeta-level bases.
diatomic(rvals, energies, molecule[, plot_fit])	Generates spectroscopic constants for a diatomic molecules.
energy(name, **kwargs)	Function to compute the single-point electronic energy.
frequency(name, **kwargs)
geometric(name, **kwargs)
get_active_options()
get_variable(key)
gradient(name, **kwargs)
has_variable(key)
hessian(name, **kwargs)
optimize(name, **kwargs)
optking(name, **kwargs)
print_variables([qcvars])	Form a printable representation of qcvariables.
properties(name, **kwargs)	Function to compute the single-point electronic properties.
scf_xtpl_helgaker_2(mtdname, zLO, valueLO, ...)	Extrapolation scheme for reference energies with two adjacent zeta-level bases.
scf_xtpl_helgaker_3(mtdname, zLO, valueLO, ...)	Extrapolation scheme for reference energies with three adjacent zeta-level bases.
set_keywords(options_dict)	Set QCDB keywords from input dictionary.
set_molecule(molinit[, name])
set_options(options_dict)	Set QCDB keywords from input dictionary.
variable(key)
vpt2(name, **kwargs)	Perform vibrational second-order perturbation computation through Cfour to get anharmonic frequencies.
xtpl_highest_1(mtdname, zHI, valueHI[, verbose])	Scheme for total or correlation energies with a single basis or the highest zeta-level among an array of bases.
yaml_run(yamlin)

Classes

AliasKeyword(alias, target)
BasisSet(*args)	Basis set container class Reads the basis set from a checkpoint file object.
BasisSetFileNotFound(msg)
BasisSetNotDefined(msg)
BasisSetNotFound(msg[, silent])
Dftd3Error(msg)
FeatureDeprecated(msg)	Error called for functions removed but still defined.
FeatureNotImplemented(msg)	Error called for functions defined but not yet implemented.
FragmentCountError(msg)	Error called molecule has wrong number of fragments for method.
IncompleteAtomError(msg)	Error raised when not all variables in an atom specification have been defined at compute time.
Keyword(keyword, default, validator[, ...])
KeywordReconciliationError([msg])	Error called when conflicting values given with equal priority for a keyword.
KeywordValidationError([msg])	Error called when try to set illegitimate value for a keyword.
Keywords()
Molecule([molinit, dtype, geom, elea, elez, ...])	Class to store the elements, coordinates, fragmentation pattern, charge, multiplicity of a molecule.
MoleculeFormatError(msg)	Error called when a Molecule.from_string contains unparsable lines.
ParsingValidationError(msg)	Error called for problems with syntax from a QC output file.
QcdbException	Error class for QCDB.
TestComparisonError(msg)	Error called when a test case fails due to a failed compare_values() call.
UpgradeHelper(old, new, version, elaboration)	Error called on previously valid syntax that now isn't and a simple syntax transition is possible.
ValidationError(msg)	Error called for problems with syntax input file.

Class Inheritance Diagram