sc::MP2R12EnergyUtil_base Class Reference
Class MP2R12EnergyUtil_base is the abstract interface to utility functions used by MP2R12Energy derivatives. More...
#include <chemistry/qc/mbptr12/mp2r12_energy_util.h>
Inheritance diagram for sc::MP2R12EnergyUtil_base:
Public Member Functions | |
| 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. | |
| virtual void | print (const char *label, const RefSCMatrix &A, std::ostream &os=ExEnv::out0()) const =0 |
| Prints A. | |
| virtual void | print (const char *label, const RefSymmSCMatrix &A, std::ostream &os=ExEnv::out0()) const =0 |
| Prints A. | |
| virtual void | print (const char *label, const RefDiagSCMatrix &A, std::ostream &os=ExEnv::out0()) const =0 |
| Prints A. | |
| virtual void | invert (RefSymmSCMatrix &A) const =0 |
| Inverts A in-place. | |
| virtual RefDiagSCMatrix | eigenvalues (const RefSymmSCMatrix &A) const =0 |
| Computes eigenvalues of A. | |
| virtual void | diagonalize (const RefSymmSCMatrix &A, RefDiagSCMatrix &evals, RefSCMatrix &evecs) const =0 |
| Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated. | |
| virtual void | transform (const RefSymmSCMatrix &B, const RefDiagSCMatrix &A, const RefSCMatrix &U) const =0 |
| B = U * A * U.t(). | |
| virtual void | solve_linear_system (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const =0 |
| Solves A*X = B. | |
| virtual void | solve_linear_system (unsigned int ij, const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const =0 |
| virtual void | times (const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const =0 |
| computes y = A x | |
| virtual void | times (unsigned int ij, const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const =0 |
| computes y = A x | |
| virtual RefSCVector | dot_product (const RefSCMatrix &A, const RefSCMatrix &B) const =0 |
| Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i]. | |
Protected Attributes | |
| 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 | |
Detailed Description
Class MP2R12EnergyUtil_base is the abstract interface to utility functions used by MP2R12Energy derivatives.The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/mp2r12_energy_util.h