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sc::MP2R12EnergyUtil_Nondiag Class Reference
Inheritance diagram for sc::MP2R12EnergyUtil_Nondiag:
Public Member Functions | |
| MP2R12EnergyUtil_Nondiag (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act) | |
| oodim is a dimension of ij (active occupied pairs) xydim is a dimension of xy (orbital products used to generate geminal space) f12dim is has rank nf12*nxy. | |
| void | print (const char *label, const RefSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A. | |
| void | print (const char *label, const RefSymmSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A. | |
| void | print (const char *label, const RefDiagSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A. | |
| void | invert (RefSymmSCMatrix &A) const |
| Inverts A in-place. | |
| RefDiagSCMatrix | eigenvalues (const RefSymmSCMatrix &A) const |
| Computes eigenvalues of A. | |
| void | diagonalize (const RefSymmSCMatrix &A, RefDiagSCMatrix &evals, RefSCMatrix &evecs) const |
| Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated. | |
| void | transform (const RefSymmSCMatrix &B, const RefDiagSCMatrix &A, const RefSCMatrix &U) const |
| B = U * A * U.t() | |
| void | solve_linear_system (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const |
| Solves A*X = B. | |
| void | solve_linear_system (unsigned int ij, const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const |
| void | times (const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const |
| computes y = A x | |
| void | times (unsigned int ij, const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const |
| computes y = A x | |
| RefSCVector | dot_product (const RefSCMatrix &A, const RefSCMatrix &B) const |
| Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i]. | |
| unsigned int | nrowblks (const RefSCMatrix &A) const |
| Number of oo blocks in row dimension of A. | |
| unsigned int | ncolblks (const RefSCMatrix &A) const |
| Number of oo blocks in column dimension of A. | |
| unsigned int | nblks (const RefSymmSCMatrix &A) const |
| Number of oo blocks in dimension of A. | |
 Public Member Functions inherited from sc::MP2R12EnergyUtil_base | |
| MP2R12EnergyUtil_base (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act) | |
| void | check_dims (const RefSCMatrix &A) const |
| Checks if matrix A has proper dimensions. Throw, if not. | |
| void | check_dims (const RefSymmSCMatrix &A) const |
| Checks if matrix A has proper dimensions. Throw, if not. | |
| 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. | |
| 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 |
| Return 1 if the object is managed. Otherwise return 0. | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::MP2R12EnergyUtil_base | |
| unsigned int | nocc_act_ |
| number of active occupied orbitals | |
| RefSCDimension | oodim_ |
| number of ij pairs | |
| RefSCDimension | xydim_ |
| number of xy pairs | |
| RefSCDimension | f12dim_ |
| number of geminals per pair times number of xy pairs | |
| RefSCDimension | gdim_ |
| number of geminals | |
| unsigned int | nf12_ |
| number of geminals | |
Member Function Documentation
◆ diagonalize()
|
virtual |
Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated.
Implements sc::MP2R12EnergyUtil_base.
◆ dot_product()
|
virtual |
Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i].
Implements sc::MP2R12EnergyUtil_base.
◆ eigenvalues()
|
virtual |
Computes eigenvalues of A.
Implements sc::MP2R12EnergyUtil_base.
◆ invert()
|
virtual |
Inverts A in-place.
Implements sc::MP2R12EnergyUtil_base.
◆ print() [1/3]
|
virtual |
Prints A.
Implements sc::MP2R12EnergyUtil_base.
◆ print() [2/3]
|
virtual |
Prints A.
Implements sc::MP2R12EnergyUtil_base.
◆ print() [3/3]
|
virtual |
Prints A.
Implements sc::MP2R12EnergyUtil_base.
◆ solve_linear_system() [1/2]
|
virtual |
Solves A*X = B.
Implements sc::MP2R12EnergyUtil_base.
◆ solve_linear_system() [2/2]
|
virtual |
Implements sc::MP2R12EnergyUtil_base.
◆ times() [1/2]
|
virtual |
computes y = A x
Implements sc::MP2R12EnergyUtil_base.
◆ times() [2/2]
|
virtual |
computes y = A x
Implements sc::MP2R12EnergyUtil_base.
◆ transform()
|
virtual |
B = U * A * U.t()
Implements sc::MP2R12EnergyUtil_base.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/mp2r12_energy_util.h