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| MP2R12EnergyUtil_Diag_SameSpin (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. More...
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unsigned int | nrowblks (const RefSCMatrix &A) const |
| Number of oo blocks in row dimension of A.
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unsigned int | ncolblks (const RefSCMatrix &A) const |
| Number of oo blocks in column dimension of A.
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unsigned int | nblks (const RefSymmSCMatrix &A) const |
| Number of oo blocks in dimension of A.
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void | get (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const |
| gets ij block of A
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void | get (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const |
| gets ij block of A
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void | get (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const |
| gets ij block of A
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void | get (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const |
| gets ij block of A
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void | put (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const |
| puts ij block into A
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void | put (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const |
| puts ij block into A
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void | put (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const |
| puts ij block into A
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void | put (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const |
| puts ij block into A
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void | invert (RefSymmSCMatrix &A) const |
| Inverts A in-place.
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RefDiagSCMatrix | eigenvalues (const RefSymmSCMatrix &A) const |
| Computes eigenvalues of A.
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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.
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void | transform (const RefSymmSCMatrix &B, const RefDiagSCMatrix &A, const RefSCMatrix &U) const |
| B = U * A * U.t()
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void | solve_linear_system (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const |
| Solves A*X = B.
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void | solve_linear_system (unsigned int ij, const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const |
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void | times (const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const |
| computes y = A x
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void | times (unsigned int ij, const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const |
| computes y = A x
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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].
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void | print (const char *label, const RefSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A.
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void | print (const char *label, const RefSymmSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A.
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void | print (const char *label, const RefDiagSCMatrix &A, std::ostream &os=ExEnv::out0()) const |
| Prints A.
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| MP2R12EnergyUtil_Diag (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act) |
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void | check_dims (const RefSCMatrix &A) const |
| Checks if matrix A has proper dimensions. Throw, if not.
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void | check_dims (const RefSymmSCMatrix &A) const |
| Checks if matrix A has proper dimensions. Throw, if not.
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size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More...
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object. More...
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