class aux::Gradient¶

Overview¶

Methods to calculate gradients (derivatives) with respect to different directions. More…

#include <Gradient.h>
 
class Gradient {
public:
    // construction
 
    Gradient();
    virtual ~Gradient();
 
    // methods
 
    void calculateDerivativesSameDim(const gpr::Coord& x1, const gpr::Coord& x2, const gpr::AtomsConfiguration& conf_info, const gpr::FieldMatrixd& lengthScale, const gpr::FieldMatrixIdx& dims, uint8_t calc_options, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives_pt);
    void calculateDerivativesDiffDim(const gpr::Coord& x1, const gpr::Coord& x2, const gpr::AtomsConfiguration& conf_info, const gpr::FieldMatrixd& lengthScale, const gpr::FieldMatrixIdx& dims1, const gpr::FieldMatrixIdx& dims2, const uint8_t calc_options, const uint8_t direction_x2, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives_pt);
};

Detailed Documentation¶

Methods to calculate gradients (derivatives) with respect to different directions.

Methods¶

void calculateDerivativesSameDim(const gpr::Coord& x1, const gpr::Coord& x2, const gpr::AtomsConfiguration& conf_info, const gpr::FieldMatrixd& lengthScale, const gpr::FieldMatrixIdx& dims, uint8_t calc_options, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives_pt)

Evaluate gradient of covariance function with respect to both input variables x and x2 (in same dimension).

The first member of derivatives will contain a vector of fields for every derivative calculated for x (analog of D1). The second member of derivatives will contain derivatives calculated for active pairtypes.

Parameters:

derivatives	Pair with the result.
x1	Matrix of gpr::Coordinates
x2	Matrix of gpr::Coordinates
conf_info	Configuration data for the GP model
lengthScale	Length-scale
dims	Dimensions for x1 and x2 (???)
calc_options	Determines which derivative to calculate (D1, D2, D12)
derivatives	Field of derivatives calculated at each dims
derivatives_pt	Field of pairtype derivatives

void calculateDerivativesDiffDim(const gpr::Coord& x1, const gpr::Coord& x2, const gpr::AtomsConfiguration& conf_info, const gpr::FieldMatrixd& lengthScale, const gpr::FieldMatrixIdx& dims1, const gpr::FieldMatrixIdx& dims2, const uint8_t calc_options, const uint8_t direction_x2, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives, gpr::Derivatives<std::vector<gpr::FieldMatrixd>>& derivatives_pt)

Evaluate gradient of covariance function, of which has been taken partial derivatives with respect to both input variables x and x2 with respect to parameters (if specified).

Parameters:

x1	Matrix of gpr::Coordinates
x2	Matrix of gpr::Coordinates
conf_info	Configuration data for the GP model
lengthScale	Length-scale
dims1	Dimensions for x1 (???)
dims2	Dimensions for x2 (???)
calc_options	General type of the options to be calculated
direction_x2	Direction for the derivative calculation for x2 field.
derivatives	Field of derivatives calculated at each dims
derivatives_pt	Field of pairtype derivatives