sc::FockContribution Class Referenceabstract
Inheritance diagram for sc::FockContribution:
Public Member Functions | |
| FockContribution (const FockContribution &) | |
| virtual void | contrib_e_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| This routine does not permute any indices. More... | |
| virtual void | contrib_e_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| This routine does not permute any indices. More... | |
| virtual void | contrib_p12_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p12_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p34_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p34_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p12_p34_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p12_p34_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p34_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p34_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_all_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual void | contrib_all_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)=0 |
| virtual Ref< FockContribution > | clone ()=0 |
| virtual void | set_fmat (int i, const RefSCMatrix &)=0 |
| virtual void | set_fmat (int i, const RefSymmSCMatrix &)=0 |
| virtual void | set_jmat (int i, const RefSCMatrix &)=0 |
| virtual void | set_jmat (int i, const RefSymmSCMatrix &)=0 |
| virtual void | set_kmat (int i, const RefSCMatrix &)=0 |
| virtual void | set_kmat (int i, const RefSymmSCMatrix &)=0 |
| virtual void | set_pmat (int i, const RefSymmSCMatrix &)=0 |
| virtual double * | jmat_shell_block (int i, int Ish, int Jsh)=0 |
| virtual double * | kmat_shell_block (int i, int Ish, int Jsh)=0 |
| virtual const double * | pmat_shell_block (int i, int Ish, int Jsh)=0 |
| virtual double * | jmat_block (int i, int Ish, int Jsh)=0 |
| virtual double * | kmat_block (int i, int Ish, int Jsh)=0 |
| virtual const double * | pmat_block (int i, int Ish, int Jsh)=0 |
| virtual signed char * | compute_pmax () const =0 |
| Compute the maximum of the density in each block. More... | |
| virtual void | copy_matrices (int unique_id)=0 |
| Copy matrices to allow multiple threads to coexist. | |
| virtual void | accum (const Ref< FockContribution > &)=0 |
| Sum the Fock matrix contributions from different threads. More... | |
| virtual void | accum_remote (const Ref< MessageGrp > &)=0 |
| Sum the Fock matrix contributions from different processors. More... | |
| virtual void | update ()=0 |
| Push the internal Fock matrix data back into the original object. | |
| double | nint () const |
| double & | nint () |
| virtual void | activate ()=0 |
| virtual void | sync ()=0 |
| virtual void | deactivate ()=0 |
| virtual void | flush ()=0 |
| virtual void | prefetch_blocks (int I, int J, int ifetch, int nfetch)=0 |
| virtual void | finish_prefetch_blocks ()=0 |
| virtual void | set_fockblocks (const Ref< FockBlocks > &blocks_f1, const Ref< FockBlocks > &blocks_f2, const Ref< FockBlocks > &blocks_p)=0 |
| virtual Ref< ThreadLock > & | get_lock (int i, int I, int J)=0 |
 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 | |
| double | nint_ |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Member Function Documentation
◆ accum()
|
pure virtual |
Sum the Fock matrix contributions from different threads.
The passed specialization type must be the same as the specialization of this.
Implemented in sc::GenericFockContribution.
◆ accum_remote()
|
pure virtual |
Sum the Fock matrix contributions from different processors.
This might be a no-op for distributed matrices.
Implemented in sc::GenericFockContribution.
◆ compute_pmax()
|
pure virtual |
Compute the maximum of the density in each block.
The pmax vector holds only the unique elements.
Implemented in sc::GenericFockContribution.
◆ contrib_e_J()
|
pure virtual |
This routine does not permute any indices.
The matrix elements are contracted with the integrals are F_IJ and P_KL. If F is symmetric, then J>I will be ignored. K>=L.
Implemented in sc::HSOSHFContribution, and sc::CLHFContribution.
◆ contrib_e_K()
|
pure virtual |
This routine does not permute any indices.
The matrix elements are contracted with the integrals are F_IK and P_JL. If F is symmetric, then K>I will be ignored.
Implemented in sc::HSOSHFContribution, and sc::CLHFContribution.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/lcao/fockbuild.h