#include <tbint.h>
Inheritance diagram for sc::TwoBodyThreeCenterInt:
Public Types | |
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. | |
Public Member Functions | |
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 | nbasis3 () const |
Return the number of basis functions on center three. | |
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. | |
int | nshell3 () const |
Return the number of shells on center three. | |
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. | |
Ref< GaussianBasisSet > | basis3 () |
Return the basis set on center three. | |
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, int)=0 |
Given three shell indices, integrals will be computed and placed in the buffer. | |
virtual int | log2_shell_bound (int=-1, 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 Public Attributes | |
static const int | num_tbint_types = 4 |
The total number of such types. | |
Protected Member Functions | |
TwoBodyThreeCenterInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3) | |
Protected Attributes | |
Integral * | integral_ |
Ref< GaussianBasisSet > | bs1_ |
Ref< GaussianBasisSet > | bs2_ |
Ref< GaussianBasisSet > | bs3_ |
double * | buffer_ |
int | redundant_ |
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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. |
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Given three shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second index corresponds to electron 2. Implemented in sc::TwoBodyThreeCenterIntV3. |
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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::TwoBodyThreeCenterIntV3. |
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If redundant is true, then keep redundant integrals in the buffer. The default is true. |