This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. More...
#include <chemistry/qc/basis/tbint.h>
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 | 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 (size_t c=0) const |
Return the basis set on center c. More... | |
| Ref< GaussianBasisSet > | basis1 () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis2 () const |
| Return the basis set on center two. | |
| virtual TwoBodyOperSet::type | type () const =0 |
| Returns the type of the operator set that this object computes. More... | |
| virtual const Ref< TwoBodyOperSetDescr > & | descr () const =0 |
| return the operator set descriptor | |
| virtual const double * | buffer (TwoBodyOper::type type=TwoBodyOper::eri) const |
| The computed shell integrals will be put in the buffer returned by this member. More... | |
| virtual void | compute_shell (int, int)=0 |
| Given four shell indices, integrals will be computed and placed in the buffer. More... | |
| 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. More... | |
| double | shell_bound (int=-1, int=-1) |
| Return the maximum magnitude (as a double) of any integral in a shell block obtained from compute_shell. More... | |
| int | redundant () const |
| If redundant is true, then keep redundant integrals in the buffer. More... | |
| void | set_redundant (int i) |
| See redundant(). | |
| virtual void | set_integral_storage (size_t storage) |
| This storage is used to cache computed integrals. | |
| virtual bool | cloneable () const |
| Return true if the clone member can be called. More... | |
| virtual Ref< TwoBodyTwoCenterInt > | clone () |
| Returns a clone of this. More... | |
| Integral * | integral () const |
| Return the integral factory that was used to create this object. | |
 Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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. More... | |
Protected Member Functions | |
| TwoBodyTwoCenterInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| double * | buffer_ |
| int | redundant_ |
Detailed Description
This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
Member Function Documentation
◆ basis()
| Ref<GaussianBasisSet> sc::TwoBodyTwoCenterInt::basis | ( | size_t | c = 0 | ) | const |
Return the basis set on center c.
- Parameters
-
[in] c center index, in [0,2]; default = 0 (first center)
- Returns
- (pointer to) the basis set object on the center
c
◆ buffer()
|
virtual |
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.
Reimplemented in sc::TwoBodyTwoCenterIntLibint2.
◆ clone()
|
virtual |
Returns a clone of this.
The default implementation throws an exception.
Reimplemented in sc::TwoBodyTwoCenterIntLibint2, and sc::TwoBodyTwoCenterIntV3.
◆ cloneable()
|
virtual |
Return true if the clone member can be called.
The default implementation returns false.
Reimplemented in sc::TwoBodyTwoCenterIntLibint2, and sc::TwoBodyTwoCenterIntV3.
◆ compute_shell()
|
pure virtual |
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::TwoBodyTwoCenterIntLibint2, and sc::TwoBodyTwoCenterIntV3.
◆ log2_shell_bound()
|
pure virtual |
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::TwoBodyTwoCenterIntLibint2, and sc::TwoBodyTwoCenterIntV3.
◆ redundant()
|
inline |
If redundant is true, then keep redundant integrals in the buffer.
The default is true.
◆ shell_bound()
| double sc::TwoBodyTwoCenterInt::shell_bound | ( | int | = -1, |
| int | = -1 |
||
| ) |
Return the maximum magnitude (as a double) of any integral in a shell block obtained from compute_shell.
An index of -1 for any argument indicates any shell.
◆ type()
|
pure virtual |
Returns the type of the operator set that this object computes.
this function is necessary to describe the computed integrals (their number, symmetries, etc.) and/or to implement cloning.
Implemented in sc::TwoBodyTwoCenterIntLibint2, and sc::TwoBodyTwoCenterIntV3.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/tbint.h