sc::TwoBodyDerivIntV3 Class Reference
This implements electron repulsion derivative integrals in the IntV3 library. More...
#include <chemistry/qc/intv3/tbintv3.h>
Inheritance diagram for sc::TwoBodyDerivIntV3:
Public Member Functions | |
| TwoBodyDerivIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage) | |
| int | log2_shell_bound (int, int, int, int) |
| Return log base 2 of the maximum magnitude of any integral in a shell block. More... | |
| void | compute_shell (int, int, int, int, DerivCenters &) |
| Given for shell indices, this will cause the derivative integral shell set to be computed. More... | |
| size_t | storage_used () |
 Public Member Functions inherited from sc::TwoBodyDerivInt | |
| 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 | nbasis4 () const |
| Return the number of basis functions on center four. | |
| 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. | |
| int | nshell4 () const |
| Return the number of shells on center four. | |
| Ref< GaussianBasisSet > | basis () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () const |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis2 () const |
| Return the basis set on center two. | |
| Ref< GaussianBasisSet > | basis3 () const |
| Return the basis set on center three. | |
| Ref< GaussianBasisSet > | basis4 () const |
| Return the basis set on center four. | |
| const double * | buffer () const |
| The computed shell-set of integrals will be put in the buffer returned by this member. More... | |
| double | shell_bound (int=-1, int=-1, int=-1, int=-1) |
| Return the maximum magnitude of any integral in a shell block. More... | |
| Integral * | integral () const |
| Return the integral factory that was used to create this object. | |
| virtual bool | cloneable () const |
| Return true if the clone member can be called. More... | |
| virtual Ref< TwoBodyDerivInt > | clone () |
| Returns a clone of this. More... | |
| 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 Attributes | |
| Ref< Int2eV3 > | int2ev3_ |
| Protected Attributes inherited from sc::TwoBodyDerivInt | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| Ref< GaussianBasisSet > | bs3_ |
| Ref< GaussianBasisSet > | bs4_ |
| double * | buffer_ |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::TwoBodyDerivInt | |
| TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4) | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
This implements electron repulsion derivative integrals in the IntV3 library.
Member Function Documentation
◆ compute_shell()
|
virtual |
Given for shell indices, this will cause the derivative integral shell set to be computed.
- Parameters
-
[in] sh0 shell index for bra function of electron 1 [in] sh1 shell index for ket function of electron 1 [in] sh2 shell index for bra function of electron 2 [in] sh3 shell index for ket function of electron 2 [out] dercenters returns the information about centers the derivatives are computed for
Implements sc::TwoBodyDerivInt.
◆ log2_shell_bound()
|
virtual |
Return log base 2 of the maximum magnitude of any integral in a shell block.
An index of -1 for any argument indicates any shell.
Implements sc::TwoBodyDerivInt.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/intv3/tbintv3.h