3.4.12. horton/gbasis/ints.h – Evaluation of integrals of Gaussian basis functions¶

class GB2Integral¶

Public Functions

GB2Integral(long max_shell_type)¶

void reset(long shell_type0, long shell_type1, const double *r0, const double *r1)¶

virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1) = 0¶

void cart_to_pure()¶

const long get_shell_type0() const¶

const long get_shell_type1() const¶

Protected Attributes

long shell_type0¶

long shell_type1¶

const double *r0¶

const double *r1¶

IterPow2 i2p¶

class GB2OverlapIntegral¶

Public Functions

GB2OverlapIntegral(long max_shell_type)¶

virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

class GB2KineticIntegral¶

Public Functions

GB2KineticIntegral(long max_shell_type)¶

virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

class GB2NuclearAttractionIntegral¶

Public Functions

GB2NuclearAttractionIntegral(long max_shell_type, double *charges, double *centers, long ncharge)¶

~GB2NuclearAttractionIntegral()¶

virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

Private Members

double *charges¶

double *centers¶

long ncharge¶

double *work_g0¶

double *work_g1¶

double *work_g2¶

double *work_boys¶

class GB4Integral¶

Public Functions

GB4Integral(long max_shell_type)¶

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)¶

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¶

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¶

struct libint_arg_t¶

Public Members

unsigned int am¶

const double *r¶

double alpha¶

class GB4ElectronRepulsionIntegralLibInt¶

Public Functions

GB4ElectronRepulsionIntegralLibInt(long max_shell_type)¶

~GB4ElectronRepulsionIntegralLibInt()¶

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)¶

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)¶

Private Members

Libint_eri_t erieval¶

libint_arg_t libint_args[4]¶

long order[4]¶

double ab[3]¶

double cd[3]¶

double ab2¶

double cd2¶