#include <int2e.h>
Inheritance diagram for sc::Int2eCints:
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_ |
It is used by TwoBodyIntCints and TwoBodyDerivIntCints to implement IntegralCints.