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

class

Inherits from GBCalculator

Subclassed by GB2KineticIntegral, GB2NuclearAttractionIntegral, GB2OverlapIntegral

Public Functions

GB2Integral::GB2Integral(long max_shell_type)¶

void GB2Integral::reset(long shell_type0, long shell_type1, const double *r0, const double *r1)¶

virtual void GB2Integral::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶ = 0

void GB2Integral::cart_to_pure()¶

const long GB2Integral::get_shell_type0() const¶

const long GB2Integral::get_shell_type1() const¶

Protected Attributes

long GB2Integral::shell_type0¶

long GB2Integral::shell_type1¶

const double *GB2Integral::r0¶

const double *GB2Integral::r1¶

IterPow2 GB2Integral::i2p¶

class

Inherits from GB2Integral

Public Functions

GB2OverlapIntegral::GB2OverlapIntegral(long max_shell_type)¶

void GB2OverlapIntegral::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

class

Inherits from GB2Integral

Public Functions

GB2KineticIntegral::GB2KineticIntegral(long max_shell_type)¶

void GB2KineticIntegral::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

class

Inherits from GB2Integral

Public Functions

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

GB2NuclearAttractionIntegral::~GB2NuclearAttractionIntegral()¶

void GB2NuclearAttractionIntegral::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

Private Members

double *GB2NuclearAttractionIntegral::charges¶

double *GB2NuclearAttractionIntegral::centers¶

long GB2NuclearAttractionIntegral::ncharge¶

double *GB2NuclearAttractionIntegral::work_g0¶

double *GB2NuclearAttractionIntegral::work_g1¶

double *GB2NuclearAttractionIntegral::work_g2¶

double *GB2NuclearAttractionIntegral::work_boys¶

class

Inherits from GBCalculator

Subclassed by GB4ElectronRepulsionIntegralLibInt

Public Functions

GB4Integral::GB4Integral(long max_shell_type)¶

void GB4Integral::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 GB4Integral::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 GB4Integral::cart_to_pure()¶

const long GB4Integral::get_shell_type0() const¶

const long GB4Integral::get_shell_type1() const¶

const long GB4Integral::get_shell_type2() const¶

const long GB4Integral::get_shell_type3() const¶

Protected Attributes

long GB4Integral::shell_type0¶

long GB4Integral::shell_type1¶

long GB4Integral::shell_type2¶

long GB4Integral::shell_type3¶

const double *GB4Integral::r0¶

const double *GB4Integral::r1¶

const double *GB4Integral::r2¶

const double *GB4Integral::r3¶

struct

Public Members

unsigned int libint_arg_t::am¶

const double *libint_arg_t::r¶

double libint_arg_t::alpha¶

class

Inherits from GB4Integral

Public Functions

GB4ElectronRepulsionIntegralLibInt::GB4ElectronRepulsionIntegralLibInt(long max_shell_type)¶

GB4ElectronRepulsionIntegralLibInt::~GB4ElectronRepulsionIntegralLibInt()¶

void GB4ElectronRepulsionIntegralLibInt::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)¶

void GB4ElectronRepulsionIntegralLibInt::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 GB4ElectronRepulsionIntegralLibInt::erieval¶

libint_arg_t GB4ElectronRepulsionIntegralLibInt::libint_args[4]¶

long GB4ElectronRepulsionIntegralLibInt::order[4]¶

double GB4ElectronRepulsionIntegralLibInt::ab[3]¶

double GB4ElectronRepulsionIntegralLibInt::cd[3]¶

double GB4ElectronRepulsionIntegralLibInt::ab2¶

double GB4ElectronRepulsionIntegralLibInt::cd2¶