Class GBCalculator¶

Defined in File calc.h

Inheritance Relationships¶

Derived Types¶

public GB1GridFn (Class GB1GridFn)
public GB2DMGridFn (Class GB2DMGridFn)
public GB2Integral (Class GB2Integral)
public GB4Integral (Class GB4Integral)

Class Documentation¶

class GBCalculator¶

Subclassed by GB1GridFn, GB2DMGridFn, GB2Integral, GB4Integral

Public Functions

GBCalculator(long max_shell_type, long dim_work, int basis_work)¶

write work_pure into work_cart

Construct a GBCalculator object.

This also allocates work arrays for manipulating and storing intermediate results. The size of these work arrays is dim_work*max_nbasis**basis_work.

Parameters

max_shell_type: The maximum shell type in the basis set. This is used to allocate sufficiently large working arrays.
dim_work: Prefactor for the size of the work arrays.
basis_work: The work array size is multiplied by max_nbasis**basis_work.

GBCalculator(const GBCalculator &other)¶

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()¶: contiguous work arrays sufficiently large for max_shell_type

Protected Attributes

long nwork¶

long max_shell_type¶

long max_nbasis¶

double *work_pure¶

double *work_cart¶