sc_GRTCints - Man Page

GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.

Synopsis

#include <grt.h>

Inherits sc::Int2eCints.

Public Member Functions

GRTCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)
double * buffer (TwoBodyInt::tbint_type te_type) const
Returns the location of the buffer with target integrals.
void compute_quartet (int *, int *, int *, int *)
Evaluate the target quartet of integrals.

Public Member Functions inherited from sc::Int2eCints
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 ()

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Static Public 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)

Additional Inherited Members

Protected Member Functions inherited from sc::Int2eCints

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)

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

Static Protected Member Functions inherited from sc::Int2eCints
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 inherited from sc::Int2eCints
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

GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.

Member Function Documentation

double * sc::GRTCints::buffer (TwoBodyInt::tbint_type) const [inline], [virtual]

Returns the location of the buffer with target integrals.

Implements sc::Int2eCints.

void sc::GRTCints::compute_quartet (int *, int *, int *, int *) [virtual]

Evaluate the target quartet of integrals.

Implements sc::Int2eCints.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC