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