| sc::TwoBodyTwoCenterInt(3) | MPQC | sc::TwoBodyTwoCenterInt(3) |
sc::TwoBodyTwoCenterInt - This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
#include <tbint.h>
Inherits sc::RefCount.
Inherited by sc::TwoBodyTwoCenterIntV3.
enum tbint_type { eri =0, r12 =1,
r12t1 =2, r12t2 =3 }
Types of two-body integrals that TwoBodyInt understands: 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.
int nbasis () const
Return the number of basis functions on center one. int nbasis1 ()
const
Return the number of basis functions on center one. int nbasis2 ()
const
Return the number of basis functions on center two. int nshell () const
Return the number of shells on center one. int nshell1 () const
Return the number of shells on center one. int nshell2 () 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_type type=eri) const
The computed shell integrals will be put in the buffer returned by this
member. virtual void compute_shell (int, int)=0
Given four shell indices, integrals will be computed and placed in the buffer.
virtual int log2_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. int redundant () const
If redundant is true, then keep redundant integrals in the buffer. void
set_redundant (int i)
See redundant(). virtual void set_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.
static const int num_tbint_types = 4
The total number of such types.
TwoBodyTwoCenterInt (Integral *integral,
const Ref< GaussianBasisSet > &bs1, const
Ref< GaussianBasisSet > &bs2)
Integral * integral_
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
double * buffer_
int redundant_
This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned.
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 in sc::TwoBodyTwoCenterIntV3.
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 in sc::TwoBodyTwoCenterIntV3.
If redundant is true, then keep redundant integrals in the buffer. The default is true.
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| Sun Oct 4 2020 | Version 2.3.1 |