File SinglePointMethod.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
SinglePointMethod - #include <SinglePointMethod.h>
This class is the base class of any method to be used in Real-time quantum chemistry. It contain declarations for variables methods concerning energy and gradients.
Subclassed by Scine::Utils::LCAOMethod
Public Functions
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SinglePointMethod(Utils::derivOrder maximalOrder)¶
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virtual
~SinglePointMethod()¶
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virtual void
calculate(Utils::derivativeType d) = 0 Performs one single-point calculation of the energy.
- Parameters
derivativesOrder: which derivative to calculate up to, if possible.
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void
setAtomCollection(const Utils::AtomCollection &structure)¶
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void
initializeStructure(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions) Set up the structure from the positions and element types.
- Parameters
positions: Vector of positions, in bohr.
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void
initializeStructure(const Utils::ElementTypeCollection &elements) Set up the structure from the element types.
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void
setPositions(Utils::PositionCollection positions) Update the positions. Do not use to initialize the structure!.
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const Utils::PositionCollection &
getPositions() const Get the positions (bohr).
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const Utils::GradientCollection &
getGradients() const Get the gradients (Hartree / bohr).
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const Utils::AtomicSecondDerivativeCollection &
getAtomicSecondDerivatives() const Get the second derivatives with respect to the single atomic nuclei (Hartree / bohr^2).
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const Utils::FullSecondDerivativeCollection &
getFullSecondDerivatives() const Get the full second derivatives containers.
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const Utils::ElementTypeCollection &
getElementTypes() const Get the elements.
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bool
canCalculateSecondDerivatives() const Returns true if the method is able to calculate second derivatives.
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const Utils::BondOrderCollection &
getBondOrderCollection() const Returns the lower-triangular bond-order matrix.
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void
setBondOrderCollection(const Utils::BondOrderCollection &B)¶
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int
getNumberAtoms() const¶
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double
getEnergy() const Function returning the energy in Hartree.
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void
setEnergy(double energy) Set the energy in Hartree.
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const std::vector<double> &
getAtomicCharges() const¶
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double
getAtomicCharge(int index) const¶
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void
setAtomicCharges(const std::vector<double> &charges)¶
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void
startLogger(const std::string &loggerSeverity) const starts the Utils::Logger so that the static function can in fact be operated from outside of the module boundaries.
Protected Functions
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void
resizeRealTimeMethodMembers() Resets the size of gradients_, positions_, bondOrderMatrix_ and atomicCharges_. To be called during initialization of the specific method.
Protected Attributes
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Utils::BondOrderCollection
bondOrders_¶
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Utils::ElementTypeCollection
elementTypes_¶
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Utils::PositionCollection
positions_¶
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const Utils::derivOrder
maximalCalculableDerivativeOrder_¶
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Utils::GradientCollection
gradients_¶
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Utils::AtomicSecondDerivativeCollection
secondDerivatives_¶
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Utils::FullSecondDerivativeCollection
fullSecondDerivatives_¶
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std::vector<double>
atomicCharges_¶
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double
energy_¶
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class
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namespace