#include <MPQC_IntegralEvaluator4_Impl.hh>
Public Member Functions | |
IntegralEvaluator4_impl (struct MPQC_IntegralEvaluator4__object *s) | |
void | _ctor () |
void | _dtor () |
void | set_integral_package (const ::std::string &label) throw () |
user defined non-static method. | |
void | initialize (::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3,::Chemistry::QC::GaussianBasis::Molecular bs4, const ::std::string &label, int64_t max_deriv) throw () |
Initialize the evaluator. | |
void * | get_buffer () throw () |
Get the buffer pointer. | |
void | compute (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw () |
Compute a shell quartet of integrals. | |
::sidl::array< double > | compute_array (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw () |
Compute a shell quartet of integrals and return as a borrowed sidl array. | |
Static Public Member Functions | |
static void | _load () |
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.
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Compute a shell quartet of integrals.
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Compute a shell quartet of integrals and return as a borrowed sidl array.
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Get the buffer pointer.
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Initialize the evaluator.
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