PsiCorrWavefunction_PT2R12: a corrlated wave function with a perturbational explicitly correlated correction. More...
#include <chemistry/qc/psi/psiwfn.h>
Inheritance diagram for sc::PsiCorrWavefunction_PT2R12:
Public Member Functions | |
| PsiCorrWavefunction_PT2R12 (const Ref< KeyVal > &keyval) | |
| PsiCorrWavefunction_PT2R12 (StateIn &s) | |
| void | save_data_state (StateOut &s) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| RefSymmSCMatrix | onepdm_refmo (const SpinCase1 &spin) |
| This function should be used to get the onepdm's from Psi, transformed to reference MO's. | |
| RefSymmSCMatrix | twopdm_refmo (const SpinCase2 &pairspin) |
| This function should be used to get the onepdm's from Psi, transformed to reference MO's. | |
| RefSymmSCMatrix | lambda_refmo (const SpinCase2 &pairspin) |
| This function should be used to get the two-particle lambda's from Psi, transformed to reference MO's. | |
| RefSCMatrix | C (SpinCase2 S) |
| Returns the geminal coefficients. | |
| RefSCMatrix | V_genref_projector2 (SpinCase2 pairspin) |
| RefSCMatrix | V_transformed_by_C (SpinCase2 pairspin) |
| RefSymmSCMatrix | X_transformed_by_C (SpinCase2 pairspin) |
| RefSymmSCMatrix | B_transformed_by_C (SpinCase2 pairspin) |
| double | compute_DC_energy_GenRefansatz2 () |
| computes the projected contribution to the energy. | |
| RefSCVector | dipolemoments (const Ref< DipoleData > &dipoledata=new DipoleData()) |
| Returns the dipole moments for closed shell wave functions from onepdm's (mainly for testing). | |
| double | energy_HF () |
| double | energy_conventional () |
| double | energy_conventional_so () |
| double | energy_PT2R12_projector1 (SpinCase2 pairspin) |
| This function computes the "old" General_PT2R12 correction, i.e. the one invoking projector 1. | |
| double | energy_PT2R12_projector2 (SpinCase2 pairspin) |
| void | print_pair_energies (const RefSCMatrix &Contrib_mat, SpinCase2 pairspin) |
| Prints the pair energies as a trace of the given matrix Contrib_mat. | |
| const Ref< R12WavefunctionWorld > & | r12world () const |
Protected Types | |
| enum | onepdm_type { HF = 0, correlated = 1 } |
Protected Member Functions | |
| virtual RefSCMatrix | MPQC2PSI_transform_matrix (SpinCase1 spin)=0 |
| MPQC to Psi transform matrix if Psi uses QT ordering. | |
| void | write_input (int convergence) |
| MPQC to Psi transform matrix if Psi uses ras ordering. | |
| RefSymmSCMatrix | hcore_mo () |
| Returns Hcore in MO basis. | |
| RefSymmSCMatrix | hcore_mo (SpinCase1 spin) |
| RefSymmSCMatrix | moints () |
| molecular integrals in chemist's notation | |
| RefSCMatrix | moints (SpinCase2 pairspin) |
| RefSCMatrix | g (SpinCase2 pairspin) |
| This is the g (in Dirac notation) that should be used. | |
| RefSCMatrix | f (SpinCase1 spin) |
| general-reference Fock atrix (cf. | |
| RefSCMatrix | phi_HF (SpinCase2 pairspin) |
| phi of a single-reference Hartree-Fock reference (needed only for debugging) | |
| RefSCMatrix | phi_twoelec (SpinCase2 pairspin) |
| phi not truncated in lambda, but without the three-pdm. | |
| RefSCMatrix | phi (SpinCase2 pairspin) |
| RefSymmSCMatrix | phi_cumulant (SpinCase2 pairspin) |
| RefSymmSCMatrix | onepdm_transformed (const SpinCase1 &spin) |
| Returns the Psi3 computed correlated onepdm's transformed to MPQC MO's. Function called from function onepdm_refmo. | |
| RefSymmSCMatrix | onepdm_transformed () |
| Returns the closed shell total onepdm_transformed, i.e. Alpha plus Beta, transformed to MPQC MO's. | |
| RefSymmSCMatrix | onepdm_refmo_HF (const SpinCase1 &spin) |
| Returns the Hartree-Fock onepdm (Just 1's on the occ-occ block diagonal). | |
| RefSymmSCMatrix | twopdm_transformed () |
| Returns the closed shell total twopdm_transformed, i.e. Alpha plus Beta, in chemist's (Mulliken) notation, transformed to MPQC MO's. | |
| RefSymmSCMatrix | twopdm_transformed_dirac () |
| Returns the closed shell total twopdm_transformed, i.e. Alpha plus Beta, in Dirac notation, transformed to MPQC MO's. | |
| RefSymmSCMatrix | twopdm_transformed_dirac (const SpinCase2 &pairspin) |
| Returns the Psi3 computed correlated twopdm's tranformed to MPQC MO's. Function called from function twopdm_refmo. | |
| RefSymmSCMatrix | twopdm_refmo_from_onepdm (const SpinCase2 &pairspin) |
| Returns the Psi3 computed correlated onepdm's tranformed to MPQC MO's. | |
Protected Attributes | |
| size_t | memory_r12_ |
| Ref< SCF > | reference_mpqc_ |
| Ref< R12IntEval > | r12eval_ |
| Ref< R12WavefunctionWorld > | r12world_ |
| onepdm_type | opdm_type_ |
| bool | tpdm_from_opdms_ |
| bool | exactgamma_phi_twoelec_ |
| int | debug_ |
| use the exact gamma for two-electron systems. | |
Detailed Description
PsiCorrWavefunction_PT2R12: a corrlated wave function with a perturbational explicitly correlated correction.
Member Function Documentation
| RefSCMatrix sc::PsiCorrWavefunction_PT2R12::f | ( | SpinCase1 | spin | ) | [protected] |
general-reference Fock atrix (cf.
eqn. (71b) of W. Kutzelnigg, D. Mukherjee, J. Chem Phys. 107 (1997) p. 432) if opdm_ in R12WavefunctionWorld is set, otherwise it returns the ordinary Fock operator.
| RefSCMatrix sc::PsiCorrWavefunction_PT2R12::phi_twoelec | ( | SpinCase2 | pairspin | ) | [protected] |
phi not truncated in lambda, but without the three-pdm.
This should be always used for two-electron systems.
| void sc::PsiCorrWavefunction_PT2R12::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::PsiCorrWavefunction.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/psi/psiwfn.h