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


Subclassed by GB1GridFn, GB2DMGridFn, GB2Integral, GB4Integral

Public Functions

GBCalculator::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.

const long GBCalculator::get_nwork() const
const long GBCalculator::get_max_shell_type() const
const long GBCalculator::get_max_nbasis() const
const double *GBCalculator::get_work() const

Protected Functions

void GBCalculator::swap_work()

Protected Attributes

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