#include <MPQC_IntegralEvaluator2_Impl.hh>
Public Member Functions | |
IntegralEvaluator2_impl (struct MPQC_IntegralEvaluator2__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, const ::std::string &label, int64_t max_deriv) throw () |
Initialize the evaluator. | |
void * | get_buffer () throw () |
Get the buffer pointer. | |
void | set_derivcenters (::Chemistry::QC::GaussianBasis::DerivCenters dc) throw () |
Allows a DerivCenters object to be passed to an evaluator, so that derivatives can be taken with respect to a specified atom (needed for derivatives with non-Hellman-Feynman contributions). | |
void | compute (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw () |
Compute a shell doublet of integrals. | |
::sidl::array< double > | compute_array (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw () |
Compute a shell doublet 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.
void MPQC::IntegralEvaluator2_impl::initialize | ( | ::Chemistry::QC::GaussianBasis::Molecular | bs1, | |
::Chemistry::QC::GaussianBasis::Molecular | bs2, | |||
const ::std::string & | label, | |||
int64_t | max_deriv | |||
) | throw () |
Initialize the evaluator.
bs1 | Molecular basis on center 1. | |
bs2 | Molecular basis on center 2. | |
label | String specifying integral type. | |
max_deriv | Max derivative to compute. |
void* MPQC::IntegralEvaluator2_impl::get_buffer | ( | ) | throw () |
Get the buffer pointer.
void MPQC::IntegralEvaluator2_impl::compute | ( | int64_t | shellnum1, | |
int64_t | shellnum2, | |||
int64_t | deriv_level, | |||
::Chemistry::QC::GaussianBasis::DerivCenters | deriv_ctr | |||
) | throw () |
Compute a shell doublet of integrals.
shellnum1 | Gaussian shell number 1. | |
shellnum2 | Gaussian shell number 2. | |
deriv_level | Derivative level. | |
deriv_ctr | Derivative center descriptor. |
::sidl::array<double> MPQC::IntegralEvaluator2_impl::compute_array | ( | int64_t | shellnum1, | |
int64_t | shellnum2, | |||
int64_t | deriv_level, | |||
::Chemistry::QC::GaussianBasis::DerivCenters | deriv_ctr | |||
) | throw () |
Compute a shell doublet of integrals and return as a borrowed sidl array.
shellnum1 | Gaussian shell number 1. | |
shellnum2 | Gaussian shell number 2. | |
deriv_level | Derivative level. | |
deriv_ctr | Derivative center descriptor. |