This is an abstract base type for classes that compute integrals of general N-body operators described by OperDescr. More...
#include <chemistry/qc/basis/nbint.h>
Public Member Functions | |
| Ref< GaussianBasisSet > | basis (size_t center=0) |
Return the number of basis functions on center center. | |
| virtual NBodyOperSet::type | type () const =0 |
| Returns the type of the operator set that this object computes. More... | |
| virtual const Ref< OperSetDescr > & | descr () const =0 |
| return the operator set descriptor | |
| virtual const double * | buffer (NBodyOper::type type=NBodyOper::coulomb) const |
| The computed shell integrals will be put in the buffer returned by this member. More... | |
| virtual void | compute_shell (int, int, int, int)=0 |
| Given four shell indices, integrals will be computed and placed in the buffer. More... | |
| std::pair< std::map< TwoBodyOper::type, const double * >, std::array< unsigned long, 4 > > | compute_shell_arrays (int, int, int, int) |
| Given four shell indices, supported two body integral types are computed and returned. More... | |
| virtual int | log2_shell_bound (int=-1, 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. More... | |
| double | shell_bound (int=-1, int=-1, int=-1, int=-1) |
| Return the maximum magnitude of any integral in a shell block obtained from compute_shell. More... | |
| virtual int | redundant () const |
| If redundant is true, then keep redundant integrals in the buffer. More... | |
| virtual 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< TwoBodyInt > | 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 | |
| NBodyInt (Integral *integral, const std::vector< Ref< GaussianBasisSet > > &bs) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Integral * | integral_ |
| std::vector< Ref< GaussianBasisSet > > | bs_ |
| double * | buffer_ |
| int | redundant_ |
Detailed Description
This is an abstract base type for classes that compute integrals of general N-body operators described by OperDescr.
Member Function Documentation
◆ 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.
◆ clone()
|
virtual |
Returns a clone of this.
The default implementation throws an exception.
◆ cloneable()
|
virtual |
Return true if the clone member can be called.
The default implementation returns false.
◆ compute_shell()
|
pure virtual |
Given four shell indices, integrals will be computed and placed in the buffer.
The first two indices correspond to electron 1 and the second two indices correspond to electron 2.
◆ compute_shell_arrays()
| std::pair<std::map<TwoBodyOper::type,const double*>,std::array<unsigned long,4> > sc::NBodyIntEval::compute_shell_arrays | ( | int | , |
| int | , | ||
| int | , | ||
| int | |||
| ) |
Given four shell indices, supported two body integral types are computed and returned.
The first two indices correspond to electron 1 and the second two indices correspond to electron 2. This is used in the python interface where the return type is automatically converted to a map of numpy arrays.
◆ 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.
◆ redundant()
|
inlinevirtual |
If redundant is true, then keep redundant integrals in the buffer.
The default is true.
◆ shell_bound()
| double sc::NBodyIntEval::shell_bound | ( | int | = -1, |
| int | = -1, |
||
| int | = -1, |
||
| int | = -1 |
||
| ) |
Return the maximum magnitude 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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/nbint.h