# FreeBSD Manual Pages

sc::TwoBodyTwoCenterInt(3) MPQC sc::TwoBodyTwoCenterInt(3)NAMEsc::TwoBodyTwoCenterInt - This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.SYNOPSIS#include <tbint.h> Inheritssc::RefCount. Inherited bysc::TwoBodyTwoCenterIntV3.PublicTypesenumtbint_type{eri=0,r12=1,r12t1=2,r12t2=3 } Types of two-body integrals thatTwoBodyIntunderstands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators.PublicMemberFunctionsintnbasis() const Return the number of basis functions on center one. intnbasis1() const Return the number of basis functions on center one. intnbasis2() const Return the number of basis functions on center two. intnshell() const Return the number of shells on center one. intnshell1() const Return the number of shells on center one. intnshell2() const Return the number of shells on center two.Ref<GaussianBasisSet>basis() Return the basis set on center one.Ref<GaussianBasisSet>basis1() Return the basis set on center one.Ref<GaussianBasisSet>basis2() Return the basis set on center two. virtual const double *buffer(tbint_typetype=eri) const The computed shell integrals will be put in the buffer returned by this member. virtual voidcompute_shell(int, int)=0 Given four shell indices, integrals will be computed and placed in the buffer. virtual intlog2_shell_bound(int=-1, int=-1)=0 Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. intredundant() const If redundant is true, then keep redundant integrals in the buffer. voidset_redundant(int i) Seeredundant(). virtual voidset_integral_storage(size_t storage) This storage is used to cache computed integrals.Integral*integral() const Return the integral factory that was used to create this object.StaticPublicAttributesstatic const intnum_tbint_types= 4 The total number of such types.ProtectedMemberFunctionsTwoBodyTwoCenterInt(Integral*integral, constRef<GaussianBasisSet> &bs1, constRef<GaussianBasisSet> &bs2)ProtectedAttributesIntegral*integral_Ref<GaussianBasisSet>bs1_Ref<GaussianBasisSet>bs2_ double *buffer_ intredundant_Detailed DescriptionThis is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.Member Function Documentationvirtualconstdouble*sc::TwoBodyTwoCenterInt::buffer(tbint_typetype=eri)const[virtual]The computed shell integrals will be put in the buffer returned by this member. SomeTwoBodyIntspecializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned.virtualvoidsc::TwoBodyTwoCenterInt::compute_shell(int,int)[purevirtual]Given four shell indices, integrals will be computed and placed in the buffer. The first index corresponds to electron 1 and the second index corresponds to electron 2. Implemented insc::TwoBodyTwoCenterIntV3.virtualintsc::TwoBodyTwoCenterInt::log2_shell_bound(int=-1,int=-1)[purevirtual]Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. An index of -1 for any argument indicates any shell. Implemented insc::TwoBodyTwoCenterIntV3.intsc::TwoBodyTwoCenterInt::redundant()const[inline]If redundant is true, then keep redundant integrals in the buffer. The default is true.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Sun Aug 30 2020 sc::TwoBodyTwoCenterInt(3)

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