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sc::GRTCints(3) MPQC sc::GRTCints(3) NAME sc::GRTCints - 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::GRTCints(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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