HermiteIntegral Class Reference

Sets up and solves the recurrence relations for R used in the Coulomb integrals. More...

#include <hermiteintegral.h>

Collaboration diagram for HermiteIntegral:

Public Member Functions
	HermiteIntegral (int dimensionMax)
void	reset (int dimension)
void	set (double alpha, const Vector3 &A, int t, int u, int v)
void	setupR (int t, int u, int v)
const cube &	operator[] (const uword row) const
cube &	operator[] (const uword row)
const cube &	operator() (const uword row) const
cube &	operator() (const uword row)
double	operator() (const uword n, const uword t, const uword u, const uword v) const

Protected Attributes
double	m_alpha
Vector3	m_A
field< cube >	m_R
int	m_dimensionMax
BoysFunction	boysFunction

Detailed Description

Sets up and solves the recurrence relations for R used in the Coulomb integrals.

Definition at line 12 of file hermiteintegral.h.

Constructor & Destructor Documentation

HermiteIntegral::HermiteIntegral

(

int

dimensionMax)

Definition at line 11 of file hermiteintegral.cpp.

                                                 :
    m_alpha(0),
    m_A(Vector3::createZeros()),
    m_dimensionMax(dimensionMax)
{
    reset(dimensionMax);
}

Member Function Documentation

const cube & HermiteIntegral::operator() ( const uword  row) const

inline

Definition at line 34 of file hermiteintegral.h.

                                                                    {
    return m_R(row);
}

cube & HermiteIntegral::operator() ( const uword  row)

inline

Definition at line 48 of file hermiteintegral.h.

{
    return const_cast<cube&>(static_cast<const HermiteIntegral&>(*this)(row));
}

double HermiteIntegral::operator() ( const uword  n, const uword  t, const uword  u, const uword  v  ) const

inline

Definition at line 38 of file hermiteintegral.h.

                                                                                                          {
    return m_R(n)(t,u,v);
}

const cube & HermiteIntegral::operator[] ( const uword  row) const

inline

Definition at line 42 of file hermiteintegral.h.

                                                                    {
    return m_R[row];
}

cube & HermiteIntegral::operator[] ( const uword  row)

inline

Definition at line 53 of file hermiteintegral.h.

{
    return const_cast<cube&>(static_cast<const HermiteIntegral&>(*this)[row]);
}

void HermiteIntegral::reset

(

int

dimension)

Definition at line 19 of file hermiteintegral.cpp.

{
    m_dimensionMax = dimension;
    int tMax = m_dimensionMax;
    int nMax = m_dimensionMax;
    m_R.reset();
    // nMax + 1 because looking up element n = nMax requires a size of nMax + 1 to be available
    m_R.set_size(nMax + 1);
    for(int n = 0; n <= nMax; n++) {
        m_R(n) = zeros(tMax + 1, tMax + 1, tMax + 1);
    }
}

void HermiteIntegral::set	(	double	alpha,
		const Vector3 &	A,
		int	t,
		int	u,
		int	v
	)

Definition at line 32 of file hermiteintegral.cpp.

{
    m_alpha = alpha;
    m_A = A;
    setupR(t, u, v);
}

void HermiteIntegral::setupR	(	int	t,
		int	u,
		int	v
	)

Definition at line 40 of file hermiteintegral.cpp.

                                                      {
    const Vector3 &PC = m_A;
    double p = m_alpha;
    double boysArg = p * dot(m_A, m_A);
    int tuvSumMax = tin + uin + vin;
    int nMax = tin + uin + vin;
    boysFunction.set(boysArg, nMax);
    // Calculate R0_tuv
    double powResult = 1;
    m_R(0)(0,0,0) = boysFunction.result(0);
    for(int n = 1; n <= nMax; n++) {
        powResult *= -2*p;
        m_R(n)(0,0,0) = powResult * boysFunction.result(n);
    }
    // Iterate over all elements with t + u + v = tuvSum (slide 36)
    for(int tuvSum = 1; tuvSum <= tuvSumMax; tuvSum++) {
        for(int n = 0; n <= nMax - tuvSum; n++) {
            for(int t = 0; t <= tin; t++) {
                for(int u = 0; u <= uin; u++) {
                    for(int v = 0; v <= vin; v++) {
                        if(t + u + v != tuvSum || t + u + v == 0) {
                            continue;
                        }
                        int largestElement = max(t,max(u,v));
                        // Needed indices
                        int t2 = t;
                        int u2 = u;
                        int v2 = v;
                        int t3 = t;
                        int u3 = u;
                        int v3 = v;
                        // Resulting factors
                        int factor2 = t;
                        double factor3 = PC(0);
                        // Choose indices based on method (slide 34)
                        if(largestElement == t) {
                            t2 = t - 2;
                            t3 = t - 1;
                            factor2 = t - 1;
                            factor3 = PC(0);
                        } else if(largestElement == u) {
                            u2 = u - 2;
                            u3 = u - 1;
                            factor2 = u - 1;
                            factor3 = PC(1);
                        } else {
                            v2 = v - 2;
                            v3 = v - 1;
                            factor2 = v - 1;
                            factor3 = PC(2);
                        }
                        double currentValue = 0;
                        if(t2 >= 0 && u2 >= 0 && v2 >= 0) {
                            currentValue += factor2 * m_R(n+1)(t2, u2, v2);
                        }
                        if(t3 >= 0 && u3 >= 0 && v3 >= 0) {
                            currentValue += factor3 * m_R(n+1)(t3, u3, v3);
                        }
                        m_R(n)(t, u, v) = currentValue;
                    }
                }
            }
        }
    }
}

Member Data Documentation

BoysFunction HermiteIntegral::boysFunction

protected

Definition at line 31 of file hermiteintegral.h.

Vector3 HermiteIntegral::m_A

protected

Definition at line 28 of file hermiteintegral.h.

double HermiteIntegral::m_alpha

protected

Definition at line 27 of file hermiteintegral.h.

int HermiteIntegral::m_dimensionMax

protected

Definition at line 30 of file hermiteintegral.h.

field<cube> HermiteIntegral::m_R

protected

Definition at line 29 of file hermiteintegral.h.

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The documentation for this class was generated from the following files:

• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/hermiteintegral.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/math/hermiteintegral.cpp