EriCints is a specialization of Int2eCints that computes electron repulsion integrals. More...
#include <eri.h>
Inheritance diagram for sc::EriCints:
Collaboration diagram for sc::EriCints:
Public Member Functions | |
| EriCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) | |
| double * | buffer (TwoBodyInt::tbint_type te_type) const |
| Returns the location of the buffer with target integrals. | |
| void | compute_quartet (int *, int *, int *, int *) |
| Evaluate the target quartet of integrals. | |
 Public Member Functions inherited from sc::Int2eCints | |
| Int2eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) | |
| void | init_storage (size_t) |
| Sets storage limit and starts storage tracking. | |
| void | done_storage () |
| Finishes storage tracking. | |
| size_t | storage_used () const |
| Reports how much storage is actually used at a given time. | |
| int | redundant () const |
| Whether redundant integrals are returned. | |
| void | set_redundant (int flag) |
| Set redundant flag. | |
| int | permute () const |
| Whether shells can be permuted. | |
| void | set_permute (int flag) |
| Set shell permutation flag. | |
| Ref< GaussianBasisSet > | basis () |
| Ref< GaussianBasisSet > | basis1 () |
| Ref< GaussianBasisSet > | basis2 () |
| Ref< GaussianBasisSet > | basis3 () |
| Ref< GaussianBasisSet > | basis4 () |
| Public Member Functions inherited from sc::RefCount | |
| 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... | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
| Public Member Functions inherited from sc::Identity | |
| Identifier | identifier () |
| Return the Identifier for this argument. More... | |
Static Public Member Functions | |
| static size_t | storage_required (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::Int2eCints | |
| void | check_storage_ () const |
| void | transform_contrquartets_ (double *, double *) |
| void | sort_contrquartets_to_shellquartet_ (double *, double *) |
| void | permute_target_ (double *, double *, int, int, int) |
| void | permute_1234_to_1243_ (double *, double *) |
| void | permute_1234_to_2134_ (double *, double *) |
| void | permute_1234_to_2143_ (double *, double *) |
| void | permute_1234_to_3412_ (double *, double *) |
| void | permute_1234_to_3421_ (double *, double *) |
| void | permute_1234_to_4312_ (double *, double *) |
| void | permute_1234_to_4321_ (double *, double *) |
| void | get_nonredundant_ints_ (double *, double *, int, int, int) |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Static Protected Member Functions inherited from sc::Int2eCints | |
| static size_t | storage_required_ (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) |
| Protected Attributes inherited from sc::Int2eCints | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| Ref< GaussianBasisSet > | bs3_ |
| Ref< GaussianBasisSet > | bs4_ |
| Ref< MessageGrp > | grp_ |
| GaussianShell * | int_shell1_ |
| GaussianShell * | int_shell2_ |
| GaussianShell * | int_shell3_ |
| GaussianShell * | int_shell4_ |
| int | permute_ |
| int | redundant_ |
| size_t | storage_ |
| size_t | storage_used_ |
| double * | tformbuf_ |
Detailed Description
EriCints is a specialization of Int2eCints that computes electron repulsion integrals.
The documentation for this class was generated from the following file: