sc::int2ecints(3)
NAME
sc::Int2eCints - Int2eCints is an interface to various specializations
of two-electron integral evaluators implemented in Cints.
SYNOPSIS
#include <int2e.h> Inherits sc::RefCount. Inherited by sc::EriCints, and sc::GRTCints. Public Member Functions Int2eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) void init_storage (size_t) Sets storage limit and starts storage tracking. void done_storage () Finishes storage tracking. size_t storage_used () const Reports how much storage is actually used at a given time. int redundant () const Whether redundant integrals are returned. void set_redundant (int flag) Set redundant flag. int permute () const Whether shells can be permuted. void set_permute (int flag) Set shell permutation flag. virtual void compute_quartet (int *, int *, int *, int *)=0 Evaluate the target quartet of integrals. virtual double * buffer (TwoBodyInt::tbint_type=TwoBodyInt::eri) const =0 Returns the location of the buffer with target integrals. Ref< GaussianBasisSet > basis () Ref< GaussianBasisSet > basis1 () Ref< GaussianBasisSet > basis2 () Ref< GaussianBasisSet > basis3 () Ref< GaussianBasisSet > basis4 () Protected Member Functions void check_storage_ () const void transform_contrquartets_ (double *, double *) void sort_contrquartets_to_shellquartet_ (double *, double *) void permute_target_ (double *, double *, int, int, int) void permute_1234_to_1243_ (double *, double *) void permute_1234_to_2134_ (double *, double *) void permute_1234_to_2143_ (double *, double *) void permute_1234_to_3412_ (double *, double *) void permute_1234_to_3421_ (double *, double *) void permute_1234_to_4312_ (double *, double *) void permute_1234_to_4321_ (double *, double *) void get_nonredundant_ints_ (double *, double *, int, int, int) Static Protected Member Functions static size_t storage_required_ (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) Protected Attributes Integral * integral_ Ref< GaussianBasisSet > bs1_ Ref< GaussianBasisSet > bs2_ Ref< GaussianBasisSet > bs3_ Ref< GaussianBasisSet > bs4_ Ref< MessageGrp > grp_ GaussianShell * int_shell1_ GaussianShell * int_shell2_ GaussianShell * int_shell3_ GaussianShell * int_shell4_ int permute_ int redundant_ size_t storage_ size_t storage_used_ double * tformbuf_
Detailed Description
Int2eCints is an interface to various specializations of two-electron
integral evaluators implemented in Cints.
It is used by TwoBodyIntCints and TwoBodyDerivIntCints to implement
IntegralCints.
Author
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