3.3.5. horton/gbasis/calc.h – Base class for any integral/evaluation of Gaussian functions

class GBCalculator

Public Functions

GBCalculator(long max_shell_type)

Construct a GBCalculator object.

  • max_shell_type -

    The maximum shell type in the basis set. This is used to allocate sufficiently large working arrays.

virtual ~GBCalculator()
const long get_nwork() const
const long get_max_shell_type() const
const long get_max_nbasis() const
const double *get_work() const

Protected Functions

void swap_work()

Protected Attributes

long nwork
long max_shell_type
long max_nbasis
double *work_pure
double *work_cart