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| PsiCCSD (const Ref< KeyVal > &) |
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| PsiCCSD (StateIn &) |
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| void | save_data_state (StateOut &) |
| | Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...
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| bool | analytic_gradient_implemented () const |
| | must overload this in a derived class if analytic gradient can be computed More...
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| PsiCC (const Ref< KeyVal > &) |
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| PsiCC (StateIn &) |
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virtual const RefSCMatrix & | T1 (SpinCase1 spin1) |
| | return T amplitudes of rank 1. The amplitudes are expressed in terms of Psi3 orbitals (symmetry-blocked).
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virtual const RefSCMatrix & | T2 (SpinCase2 spin2) |
| | return T amplitudes of rank 2. The amplitudes are expressed in terms of Psi3 orbitals (symmetry-blocked).
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| virtual Ref< DistArray4 > | T2_da4 (SpinCase2 spin2, std::string dpdkey="t") |
| | return T amplitudes of rank 2. More...
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virtual const RefSCMatrix & | Tau2 (SpinCase2 spin2) |
| | return Tau2 amplitudes. The amplitudes are expressed in terms of Psi3 orbitals (symmetry-blocked).
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virtual const RefSCMatrix & | Lambda1 (SpinCase1 spin1) |
| | return Lambda amplitudes of rank 1
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virtual const RefSCMatrix & | Lambda2 (SpinCase2 spin2) |
| | return Lambda amplitudes of rank 2
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virtual Ref< DistArray4 > | Lambda2_da4 (SpinCase2 spin2) |
| | return T amplitudes of rank 2. The amplitudes are expressed in terms of Psi3 orbitals (symmetry-blocked)
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| void | obsolete () |
| | Marks all results as being out of date. More...
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| | PsiCorrWavefunction (const Ref< KeyVal > &) |
| | A KeyVal constructor is used to generate a PsiCorrWavefunction object from the input. More...
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| PsiCorrWavefunction (StateIn &) |
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| void | save_data_state (StateOut &) |
| | Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...
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void | print (std::ostream &os) const |
| | Print information about the object.
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| double | magnetic_moment () const |
| | Computes the S (or J) magnetic moment of the target state(s), in units of  . More...
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void | set_desired_value_accuracy (double acc) |
| | sets the desired value accuracy
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| void | compute () |
| | Recompute at least the results that have compute true and are not already computed. More...
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| void | obsolete () |
| | Marks all results as being out of date. More...
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void | symmetry_changed () |
| | Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
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RefSymmSCMatrix | density () |
| | reimplementation of PsiWavefunction::density()
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const Ref< PsiSCF > & | reference () const |
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int | nelectron () |
| | Number of electrons.
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unsigned int | nfzc () const |
| | total # of frozen doubly-occupied orbitals
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unsigned int | nfzv () const |
| | total # of frozen unoccupied orbitals
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virtual const Ref< OrbitalSpace > & | orbs_sb (SpinCase1 spin) |
| | symmetry-blocked space of MO's from Psi3 the default implementation returns the orbitals from reference() can be overridden if this wfn changes reference orbitals
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| const std::vector< unsigned int > & | frozen_docc () const |
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| const std::vector< unsigned int > & | frozen_uocc () const |
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| const std::vector< unsigned int > | docc_act () |
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const std::vector< unsigned int > | socc () |
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const std::vector< unsigned int > | uocc_act () |
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const std::vector< unsigned int > | docc () |
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const std::vector< unsigned int > | uocc () |
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virtual double | reference_energy () |
| | reference energy
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| RefSymmSCMatrix | mo_density (SpinCase1 spin) |
| | return one-particel density matrix in symmetry-blocked orbitals More...
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RefSymmSCMatrix | twopdm_dirac (const SpinCase2 &pairspin) |
| | produces 2-RDM for spin case pairspin
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RefSymmSCMatrix | twopdm_dirac () |
| | produces spin-free 2-RDM
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void | print_onepdm_vec (FILE *output, const RefSCVector &opdm, double TOL) |
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void | print_onepdm_mat (FILE *output, const RefSymmSCMatrix &opdm, double TOL) |
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void | print_twopdm_mat (FILE *output, const RefSymmSCMatrix &tpdm, double TOL) |
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void | print_twopdm_arr (FILE *output, double *tpdm, double TOL) |
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| | PsiWavefunction (const Ref< KeyVal > &) |
| | The KeyVal constructor. More...
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| PsiWavefunction (StateIn &) |
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| virtual void | write_basic_input (int conv) |
| | Writes out Psi input file entries specific to this PsiWavefunction. More...
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int | nirrep () const |
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Ref< PsiExEnv > | exenv () const |
| | Return an associated PsiExEnv object.
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Ref< PsiInput > | get_psi_input () const |
| | Return an associated PsiInput object.
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double | nuclear_repulsion_energy () |
| | return Psi3 nuclear repulsion energy
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| Wavefunction (StateIn &) |
| |
| | Wavefunction (const Ref< KeyVal > &) |
| | The KeyVal constructor. More...
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| void | save_data_state (StateOut &) |
| | Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...
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double | density (const SCVector3 &) |
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double | density_gradient (const SCVector3 &, double *) |
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double | natural_orbital (const SCVector3 &r, int iorb) |
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double | natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0) |
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double | orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs) |
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void | orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values) |
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double | orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) |
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double | total_charge () const |
| | Returns the total charge of the system.
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virtual RefSymmSCMatrix | ao_density () |
| | Returns the AO density.
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virtual RefSCMatrix | natural_orbitals () |
| | Returns the natural orbitals, in SO basis.
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virtual RefDiagSCMatrix | natural_density () |
| | Returns the natural density (a diagonal matrix).
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int | spin_polarized () |
| | Return 1 if the magnetic moment != 0.
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int | dk () const |
| | Returns the level the of the Douglas-Kroll approximation.
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virtual RefSymmSCMatrix | alpha_density () |
| | Return alpha electron densities in the SO basis.
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virtual RefSymmSCMatrix | beta_density () |
| | Return beta electron densities in the SO basis.
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virtual RefSymmSCMatrix | alpha_ao_density () |
| | Return alpha electron densities in the AO basis.
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virtual RefSymmSCMatrix | beta_ao_density () |
| | Return beta electron densities in the AO basis.
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virtual RefSCMatrix | nao (double *atom_charges=0) |
| | returns the ao to nao transformation matrix
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virtual RefSymmSCMatrix | overlap () |
| | Returns the SO overlap matrix.
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| virtual RefSymmSCMatrix | core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0) |
| | Returns the SO core Hamiltonian in the given basis and momentum basis. More...
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virtual RefSymmSCMatrix | core_hamiltonian () |
| | Returns the SO core Hamiltonian.
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RefSymmSCMatrix | core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas) |
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| void | nuclear_repulsion_energy_gradient (double *g) |
| | Computes the nuclear repulsion gradient. More...
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| virtual void | nuclear_repulsion_energy_gradient (double **g) |
| | Computes the nuclear repulsion gradient. More...
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RefSCDimension | ao_dimension () |
| | Atomic orbital dimension.
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RefSCDimension | so_dimension () |
| | Symmetry adapted orbital dimension.
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RefSCDimension | oso_dimension () |
| | Orthogonalized symmetry adapted orbital dimension.
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Ref< SCMatrixKit > | basis_matrixkit () |
| | Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
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Ref< Molecule > | molecule () const |
| | Returns the Molecule.
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Ref< GaussianBasisSet > | basis () const |
| | Returns the basis set.
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Ref< GaussianBasisSet > | momentum_basis () const |
| | Returns the basis used for p^2 in the DK correction.
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Ref< GaussianBasisSet > | atom_basis () const |
| | Returns the basis set describing the nuclear charge distributions.
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const double * | atom_basis_coef () const |
| | Returns the coefficients of the nuclear charge distribution basis functions.
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Ref< Integral > | integral () |
| | Returns the integral evaluator.
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void | symmetry_changed () |
| | Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
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| RefSCMatrix | so_to_orthog_so () |
| | Returns a matrix which does the default transform from SO's to orthogonal SO's. More...
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RefSCMatrix | so_to_orthog_so_inverse () |
| | Returns the inverse of the transformation returned by so_to_orthog_so.
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OverlapOrthog::OrthogMethod | orthog_method () const |
| | Returns the orthogonalization method.
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| virtual void | set_orthog_method (const OverlapOrthog::OrthogMethod &) |
| | (Re)Sets the orthogonalization method and makes this obsolete. More...
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double | lindep_tol () const |
| | Returns the tolerance for linear dependencies.
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void | set_lindep_tol (double) |
| | Re(Sets) the tolerance for linear dependencies.
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| void | obsolete () |
| | Marks all results as being out of date. More...
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void | print (std::ostream &=ExEnv::out0()) const |
| | Print information about the object.
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void | writeorbitals () |
| | output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class.
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| MolecularEnergy (const MolecularEnergy &) |
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| | MolecularEnergy (const Ref< KeyVal > &) |
| | The KeyVal constructor. More...
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| MolecularEnergy (StateIn &) |
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void | set_checkpoint () |
| | Set up checkpointing.
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void | set_checkpoint_file (const char *) |
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void | set_checkpoint_freq (int freq) |
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bool | if_to_checkpoint () const |
| | Check if need to checkpoint.
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const char * | checkpoint_file () const |
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int | checkpoint_freq () const |
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MolecularEnergy & | operator= (const MolecularEnergy &) |
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virtual double | energy () |
| | A wrapper around value();.
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virtual RefSCDimension | moldim () const |
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void | guess_hessian (RefSymmSCMatrix &) |
| | Compute a quick, approximate hessian.
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RefSymmSCMatrix | inverse_hessian (RefSymmSCMatrix &) |
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| int | gradient_implemented () const |
| | Reports whether gradient is implemented either analytically or using MolecularGradient object. More...
|
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| int | hessian_implemented () const |
| | Reports whether hessian is implemented either analytically or using MolecularHessian object. More...
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| void | set_desired_gradient_accuracy (double acc) |
| | These functions overload their Function counterparts. More...
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void | set_desired_hessian_accuracy (double acc) |
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| void | set_molhess (const Ref< MolecularHessian > &molhess) |
| | Use this function to provide MolecularHessian object that will be used to compute hessian. More...
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const Ref< MolecularHessian > & | molhess () const |
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RefSymmSCMatrix | hessian () |
| | Will throw if hessian_implemented() returns 0.
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| |
| void | set_molgrad (const Ref< MolecularGradient > &molgrad) |
| | Use this function to provide MolecularGradient object that will be used to compute gradient. More...
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const Ref< MolecularGradient > & | molgrad () const |
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RefSCVector | gradient () |
| | Will throw if gradient_implemented() returns 0.
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void | set_x (const RefSCVector &) |
| | Set and retrieve the coordinate values.
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RefSCVector | get_cartesian_x () |
| | Return the cartesian coordinates.
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RefSCVector | get_cartesian_gradient () |
| | Return the cartesian gradient.
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RefSymmSCMatrix | get_cartesian_hessian () |
| | Return the cartesian hessian.
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Ref< MolecularCoor > | molecularcoor () |
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| Ref< NonlinearTransform > | change_coordinates () |
| | An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
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| virtual void | purge () |
| | This function purges any caches of data in MolecularEnergy. More...
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| |
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const RefSCVector & | electric_field () const |
| | returns the electric field vector
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| |
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void | print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const |
| | Nicely print n x 3 data that are stored in a vector.
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void | print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const |
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void | print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const |
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int | gradient_needed () const |
| |
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int | do_gradient (int) |
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virtual double | actual_gradient_accuracy () const |
| |
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virtual double | desired_gradient_accuracy () const |
| |
|
AccResultRefSCVector & | gradient_result () |
| |
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int | hessian_needed () const |
| |
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int | do_hessian (int) |
| |
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virtual double | actual_hessian_accuracy () const |
| |
|
virtual double | desired_hessian_accuracy () const |
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AccResultRefSymmSCMatrix & | hessian_result () |
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virtual bool | desired_value_accuracy_set_to_default () const |
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virtual bool | desired_gradient_accuracy_set_to_default () const |
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virtual bool | desired_hessian_accuracy_set_to_default () const |
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RefSCVector | get_x () const |
| |
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const RefSCVector & | get_x_no_copy () const |
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void | print_desired_accuracy (std::ostream &=ExEnv::out0()) const |
| | similar to print(), but only prins desired accuracies
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| |
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virtual bool | throw_if_tolerance_exceeded () const |
| | Overridden Compute member.
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| Function () |
| |
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| Function (StateIn &) |
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| Function (const Function &) |
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| | Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) |
| | The keyval constructor reads the following keywords: More...
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| |
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virtual | ~Function () |
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Function & | operator= (const Function &) |
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Ref< SCMatrixKit > | matrixkit () const |
| | Return the SCMatrixKit used to construct vectors and matrices.
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RefSCDimension | dimension () const |
| | Return the SCDimension of the problem.
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| |
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virtual double | value () |
| | Return the value of the function.
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| |
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int | value_needed () const |
| | Returns nonzero if the current value is not up-to-date.
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| |
| int | do_value (int) |
| | If passed a nonzero number, compute the value the next time compute() is called. More...
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AccResultdouble & | value_result () |
| |
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virtual double | actual_value_accuracy () const |
| | Return the accuracy with which the value has been computed.
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| |
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virtual double | desired_value_accuracy () const |
| | Return the accuracy with which the value is to be computed.
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| |
|
SavableState & | operator= (const SavableState &) |
| |
| void | save_state (StateOut &) |
| | Save the state of the object as specified by the StateOut object. More...
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| |
| void | save_object_state (StateOut &) |
| | This can be used for saving state when the exact type of the object is known for both the save and the restore. More...
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| |
| virtual void | save_vbase_state (StateOut &) |
| | Save the virtual bases for the object. More...
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| |
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| DescribedClass (const DescribedClass &) |
| |
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DescribedClass & | operator= (const DescribedClass &) |
| |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| | This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
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| |
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const char * | class_name () const |
| | Return the name of the object's exact type.
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| |
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int | class_version () const |
| | Return the version of the class.
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| |
| Ref< DescribedClass > | ref () |
| | Return this object wrapped up in a Ref smart pointer. More...
|
| |
| 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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| |
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int | lock_ptr () const |
| | Lock this object.
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| |
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int | unlock_ptr () const |
| | Unlock this object.
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| |
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void | use_locks (bool inVal) |
| | start and stop using locks on this object
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| |
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refcount_t | nreference () const |
| | Return the reference count.
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| |
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refcount_t | reference () |
| | Increment the reference count and return the new count.
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| |
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refcount_t | dereference () |
| | Decrement the reference count and return the new count.
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| |
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int | managed () const |
| |
| void | unmanage () |
| | Turn off the reference counting mechanism for this object. More...
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| |
|
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void | write_input (int conv) |
| | Prepares a complete Psi input file. The input file is assumed to have been opened.
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| |
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RefSCMatrix | T1 (SpinCase1 spin, const std::string &L) |
| | read in T1-like quantity of spincase spin using DPD label L
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| |
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RefSCMatrix | T2 (SpinCase2 spin, const std::string &L) |
| | read in T2-like quantity of spincase spin using DPD label L
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| |
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Ref< DistArray4 > | T2_distarray4 (SpinCase2 spin, const std::string &L) |
| | read in T2-like quantity of spincase spin using DPD label L
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| |
|
RefSCMatrix | T1_fzc (SpinCase1 spin, const std::string &dpdlabel) |
| |
|
Ref< DistArray4 > | T2_distarray4_fzc (SpinCase2 spin12, const std::string &dpdlabel) |
| |
|
RefSCMatrix | Onerdm (SpinCase1 spin) |
| |
|
RefSCMatrix | Onerdm_relax_X (SpinCase1 spin) |
| |
|
RefSCMatrix | Onerdm_relax_D (SpinCase1 spin) |
| |
|
void | compare_T2 (const RefSCMatrix &T2, const RefSCMatrix &T2_ref, SpinCase2 spin12, unsigned int no1, unsigned int no2, unsigned int nv1, unsigned int nv2, double zero=1e-8) const |
| | compare T2 and T2_ref (check that elements < zero are in the same place and elements > soft_zero have the same sign)
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| |
|
void | dpd_start () |
| | initialize Psi3 DPD library
|
| |
|
void | dpd_stop () |
| | stop Psi3 DPD library
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| |
|
const Ref< OrbitalSpace > & | occ_act_sb (SpinCase1 spin) |
| | return active occupied orbital space (symmetry-blocked)
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| |
|
const Ref< OrbitalSpace > & | vir_act_sb (SpinCase1 spin) |
| | return active virtual orbital space (symmetry-blocked)
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| |
|
const Ref< OrbitalSpace > & | occ_sb (SpinCase1 spin) |
| | return occupied orbital space (symmetry-blocked)
|
| |
|
void | write_input (int conv) |
| | Prepares a complete Psi input file. The input file is assumed to have been opened.
|
| |
|
void | write_input_frozen2restricted (int conv, bool fz2restr) |
| |
|
double | valacc_to_refacc () const |
| |
| virtual std::vector< unsigned int > | map_density_to_sb () |
| | returns the index map that transforms indices in which densities are reported in Psi to the symmetry-blocked indices. More...
|
| |
|
std::vector< unsigned int > | read_occ (const Ref< KeyVal > &keyval, const char *name, size_t nirrep) |
| |
|
int | debug () const |
| | return the debug level
|
| |
|
double | min_orthog_res () |
| |
|
double | max_orthog_res () |
| |
|
void | copy_orthog_info (const Ref< Wavefunction > &) |
| |
|
void | failure (const char *) |
| |
|
virtual void | set_energy (double) |
| | This is just a wrapper around set_value().
|
| |
| virtual void | set_gradient (RefSCVector &) |
| | These are passed gradients and hessian in cartesian coordinates. More...
|
| |
|
virtual void | set_hessian (RefSymmSCMatrix &) |
| |
|
void | x_to_molecule () |
| |
|
void | molecule_to_x () |
| |
| virtual bool | analytic_hessian_implemented () const |
| | must overload this in a derived class if analytic hessian can be computed More...
|
| |
|
virtual void | set_value (double) |
| |
|
virtual void | set_matrixkit (const Ref< SCMatrixKit > &) |
| | Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.
|
| |
|
virtual void | set_dimension (const RefSCDimension &) |
| |
|
virtual void | set_actual_value_accuracy (double) |
| |
|
virtual void | set_actual_gradient_accuracy (double) |
| |
|
virtual void | set_actual_hessian_accuracy (double) |
| |
|
RefSCVector & | get_x_reference () |
| | Get read/write access to the coordinates for modification.
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| |
|
void | do_change_coordinates (const Ref< NonlinearTransform > &) |
| | Change the coordinate system and apply the given transform to intermediates matrices and vectors.
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| |
|
| SavableState (const SavableState &) |
| |
| | SavableState (StateIn &) |
| | Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...
|
| |
|
| RefCount (const RefCount &) |
| |
|
RefCount & | operator= (const RefCount &) |
| |
Public Member Functions inherited from sc::PsiCC