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¶
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class
GBCalculator¶ Subclassed by GB1GridFn, GB2DMGridFn, GB2Integral, GB4Integral
Public Functions
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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.
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GBCalculator(const GBCalculator &other)¶
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virtual
~GBCalculator()¶
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const long
get_nwork() const¶
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const long
get_max_shell_type() const¶
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const long
get_max_nbasis() const¶
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const double *
get_work() const¶
Protected Functions
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void
swap_work()¶ contiguous work arrays sufficiently large for max_shell_type
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