table of contents
| sc::Int2eCints(3) | MPQC | 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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| Sun Oct 4 2020 | Version 2.3.1 |