Class GB4Integral

• Defined in File ints.h

Inheritance Relationships

Base Type

• public GBCalculator (Class GBCalculator)

Derived Types

• public GB4DIntegralLibInt (Class GB4DIntegralLibInt)
• public GB4IntegralLibInt (Class GB4IntegralLibInt)

Class Documentation

class GB4Integral : public GBCalculator

Base class for four-center integrals.

Subclassed by GB4DIntegralLibInt, GB4IntegralLibInt

Public Functions

GB4Integral(long max_shell_type)

Initialize a GB4Integral object.

Parameters

• max_shell_type: Highest angular momentum index to be expected in the reset method.

virtual void reset(long shell_type0, long shell_type1, long shell_type2, long shell_type3, const double *r0, const double *r1, const double *r2, const double *r3)

Set internal parameters for a new group of four contractions.

Parameters

• shell_type0: Angular momentum index for contraction 0.
• shell_type1: Angular momentum index for contraction 1.
• shell_type2: Angular momentum index for contraction 2.
• shell_type3: Angular momentum index for contraction 3.
• r0: Cartesian coordinates of center 0.
• r1: Cartesian coordinates of center 1.
• r2: Cartesian coordinates of center 2.
• r3: Cartesian coordinates of center 3.

virtual void add(double coeff, double alpha0, double alpha1, double alpha2, double alpha3, const double *scales0, const double *scales1, const double *scales2, const double *scales3) = 0

Add results for a combination of Cartesian primitive shells to the work array.

Parameters

• coeff: Product of the contraction coefficients of the four primitives.
• alpha0: The exponent of primitive shell 0.
• alpha1: The exponent of primitive shell 1.
• alpha2: The exponent of primitive shell 2.
• alpha3: The exponent of primitive shell 3.
• scales0: The normalization prefactors for basis functions in primitive shell 0
• scales1: The normalization prefactors for basis functions in primitive shell 1
• scales2: The normalization prefactors for basis functions in primitive shell 2
• scales3: The normalization prefactors for basis functions in primitive shell 3

void cart_to_pure()

const long get_shell_type0() const

const long get_shell_type1() const

const long get_shell_type2() const

const long get_shell_type3() const

Protected Attributes

long shell_type0

long shell_type1

long shell_type2

long shell_type3

const double *r0

const double *r1

const double *r2

const double *r3