MPQC  3.0.0-alpha
sc::PsiRASSCF Class Reference

PsiRASSCF is a type of a PsiRASCI wavefunction that implements orbital optimization. More...

#include <chemistry/qc/psi/psici.h>

Inheritance diagram for sc::PsiRASSCF:
sc::PsiRASCI sc::PsiCorrWavefunction sc::PsiWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount

Public Member Functions

 PsiRASSCF (const Ref< KeyVal > &kv)
 A KeyVal constructor is used to generate a PsiRASSCF object from the input. More...
 
 PsiRASSCF (StateIn &)
 
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...
 
void compute ()
 Recompute at least the results that have compute true and are not already computed. More...
 
void print (std::ostream &) const
 Print information about the object.
 
- Public Member Functions inherited from sc::PsiRASCI
 PsiRASCI (const Ref< KeyVal > &keyval)
 A KeyVal constructor is used to generate a PsiRASCI object from the input. More...
 
 PsiRASCI (StateIn &s)
 
double magnetic_moment () const
 Computes the S (or J) magnetic moment of the target state(s), in units of $ \hbar/2 $. More...
 
const std::vector< unsigned int > & ras1 () const
 returns vector that specifies the number of RAS1 orbitals in each irrep
 
const std::vector< unsigned int > & ras2 () const
 returns vector that specifies the number of RAS2 orbitals in each irrep
 
const std::vector< unsigned int > & ras3 () const
 returns vector that specifies the number of RAS3 orbitals in each irrep
 
unsigned int ras3_max () const
 returns the maximum number of electrons allowed in RAS3 space
 
RefSymmSCMatrix mo_density (SpinCase1 spin)
 
const Ref< OrbitalSpace > & orbs_sb (SpinCase1 spin)
 if this is PsiRASSCF this will return RASSCF orbitals
 
const Ref< OrbitalSpace > & occ (SpinCase1 spin)
 returns occupied OrbitalSpace. More...
 
RefSymmSCMatrix onepdm_occ (SpinCase1 spin)
 1-pdm in the space reported by occ()
 
RefSymmSCMatrix twopdm_occ (SpinCase2 spin)
 2-pdm in the space reported by occ()
 
RefSymmSCMatrix twopdm_occ ()
 spin-free 2-pdm in the space reported by occ()
 
- Public Member Functions inherited from sc::PsiCorrWavefunction
 PsiCorrWavefunction (const Ref< KeyVal > &)
 A KeyVal constructor is used to generate a PsiCorrWavefunction object from the input. More...
 
 PsiCorrWavefunction (StateIn &)
 
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...
 
void print (std::ostream &os) const
 Print information about the object.
 
double magnetic_moment () const
 Computes the S (or J) magnetic moment of the target state(s), in units of $ \hbar/2 $. More...
 
void set_desired_value_accuracy (double acc)
 sets the desired value accuracy
 
void compute ()
 Recompute at least the results that have compute true and are not already computed. More...
 
void obsolete ()
 Marks all results as being out of date. More...
 
void symmetry_changed ()
 Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
 
RefSymmSCMatrix density ()
 reimplementation of PsiWavefunction::density()
 
const Ref< PsiSCF > & reference () const
 
int nelectron ()
 Number of electrons.
 
unsigned int nfzc () const
 total # of frozen doubly-occupied orbitals
 
unsigned int nfzv () const
 total # of frozen unoccupied orbitals
 
const std::vector< unsigned int > & frozen_docc () const
 
const std::vector< unsigned int > & frozen_uocc () const
 
const std::vector< unsigned int > docc_act ()
 
const std::vector< unsigned int > socc ()
 
const std::vector< unsigned int > uocc_act ()
 
const std::vector< unsigned int > docc ()
 
const std::vector< unsigned int > uocc ()
 
virtual double reference_energy ()
 reference energy
 
RefSymmSCMatrix mo_density (SpinCase1 spin)
 return one-particel density matrix in symmetry-blocked orbitals More...
 
RefSymmSCMatrix twopdm_dirac (const SpinCase2 &pairspin)
 produces 2-RDM for spin case pairspin
 
RefSymmSCMatrix twopdm_dirac ()
 produces spin-free 2-RDM
 
void print_onepdm_vec (FILE *output, const RefSCVector &opdm, double TOL)
 
void print_onepdm_mat (FILE *output, const RefSymmSCMatrix &opdm, double TOL)
 
void print_twopdm_mat (FILE *output, const RefSymmSCMatrix &tpdm, double TOL)
 
void print_twopdm_arr (FILE *output, double *tpdm, double TOL)
 
- Public Member Functions inherited from sc::PsiWavefunction
 PsiWavefunction (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
 PsiWavefunction (StateIn &)
 
virtual void write_basic_input (int conv)
 Writes out Psi input file entries specific to this PsiWavefunction. More...
 
int nirrep () const
 
Ref< PsiExEnvexenv () const
 Return an associated PsiExEnv object.
 
Ref< PsiInputget_psi_input () const
 Return an associated PsiInput object.
 
double nuclear_repulsion_energy ()
 return Psi3 nuclear repulsion energy
 
- Public Member Functions inherited from sc::Wavefunction
 Wavefunction (StateIn &)
 
 Wavefunction (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
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...
 
double density (const SCVector3 &)
 
double density_gradient (const SCVector3 &, double *)
 
double natural_orbital (const SCVector3 &r, int iorb)
 
double natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)
 
double orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)
 
void orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values)
 
double orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)
 
double total_charge () const
 Returns the total charge of the system.
 
virtual RefSymmSCMatrix ao_density ()
 Returns the AO density.
 
virtual RefSCMatrix natural_orbitals ()
 Returns the natural orbitals, in SO basis.
 
virtual RefDiagSCMatrix natural_density ()
 Returns the natural density (a diagonal matrix).
 
int spin_polarized ()
 Return 1 if the magnetic moment != 0.
 
int dk () const
 Returns the level the of the Douglas-Kroll approximation.
 
virtual RefSymmSCMatrix alpha_density ()
 Return alpha electron densities in the SO basis.
 
virtual RefSymmSCMatrix beta_density ()
 Return beta electron densities in the SO basis.
 
virtual RefSymmSCMatrix alpha_ao_density ()
 Return alpha electron densities in the AO basis.
 
virtual RefSymmSCMatrix beta_ao_density ()
 Return beta electron densities in the AO basis.
 
virtual RefSCMatrix nao (double *atom_charges=0)
 returns the ao to nao transformation matrix
 
virtual RefSymmSCMatrix overlap ()
 Returns the SO overlap matrix.
 
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...
 
virtual RefSymmSCMatrix core_hamiltonian ()
 Returns the SO core Hamiltonian.
 
RefSymmSCMatrix core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas)
 
void nuclear_repulsion_energy_gradient (double *g)
 Computes the nuclear repulsion gradient. More...
 
virtual void nuclear_repulsion_energy_gradient (double **g)
 Computes the nuclear repulsion gradient. More...
 
RefSCDimension ao_dimension ()
 Atomic orbital dimension.
 
RefSCDimension so_dimension ()
 Symmetry adapted orbital dimension.
 
RefSCDimension oso_dimension ()
 Orthogonalized symmetry adapted orbital dimension.
 
Ref< SCMatrixKitbasis_matrixkit ()
 Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
 
Ref< Moleculemolecule () const
 Returns the Molecule.
 
Ref< GaussianBasisSetbasis () const
 Returns the basis set.
 
Ref< GaussianBasisSetmomentum_basis () const
 Returns the basis used for p^2 in the DK correction.
 
Ref< GaussianBasisSetatom_basis () const
 Returns the basis set describing the nuclear charge distributions.
 
const double * atom_basis_coef () const
 Returns the coefficients of the nuclear charge distribution basis functions.
 
Ref< Integralintegral ()
 Returns the integral evaluator.
 
void symmetry_changed ()
 Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
 
RefSCMatrix so_to_orthog_so ()
 Returns a matrix which does the default transform from SO's to orthogonal SO's. More...
 
RefSCMatrix so_to_orthog_so_inverse ()
 Returns the inverse of the transformation returned by so_to_orthog_so.
 
OverlapOrthog::OrthogMethod orthog_method () const
 Returns the orthogonalization method.
 
virtual void set_orthog_method (const OverlapOrthog::OrthogMethod &)
 (Re)Sets the orthogonalization method and makes this obsolete. More...
 
double lindep_tol () const
 Returns the tolerance for linear dependencies.
 
void set_lindep_tol (double)
 Re(Sets) the tolerance for linear dependencies.
 
void obsolete ()
 Marks all results as being out of date. More...
 
void print (std::ostream &=ExEnv::out0()) const
 Print information about the object.
 
void writeorbitals ()
 output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class.
 
- Public Member Functions inherited from sc::MolecularEnergy
 MolecularEnergy (const MolecularEnergy &)
 
 MolecularEnergy (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
 MolecularEnergy (StateIn &)
 
void set_checkpoint ()
 Set up checkpointing.
 
void set_checkpoint_file (const char *)
 
void set_checkpoint_freq (int freq)
 
bool if_to_checkpoint () const
 Check if need to checkpoint.
 
const char * checkpoint_file () const
 
int checkpoint_freq () const
 
MolecularEnergyoperator= (const MolecularEnergy &)
 
virtual double energy ()
 A wrapper around value();.
 
virtual RefSCDimension moldim () const
 
void guess_hessian (RefSymmSCMatrix &)
 Compute a quick, approximate hessian.
 
RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
 
int gradient_implemented () const
 Reports whether gradient is implemented either analytically or using MolecularGradient object. More...
 
int hessian_implemented () const
 Reports whether hessian is implemented either analytically or using MolecularHessian object. More...
 
void set_desired_gradient_accuracy (double acc)
 These functions overload their Function counterparts. More...
 
void set_desired_hessian_accuracy (double acc)
 
void set_molhess (const Ref< MolecularHessian > &molhess)
 Use this function to provide MolecularHessian object that will be used to compute hessian. More...
 
const Ref< MolecularHessian > & molhess () const
 
RefSymmSCMatrix hessian ()
 Will throw if hessian_implemented() returns 0.
 
void set_molgrad (const Ref< MolecularGradient > &molgrad)
 Use this function to provide MolecularGradient object that will be used to compute gradient. More...
 
const Ref< MolecularGradient > & molgrad () const
 
RefSCVector gradient ()
 Will throw if gradient_implemented() returns 0.
 
void set_x (const RefSCVector &)
 Set and retrieve the coordinate values.
 
RefSCVector get_cartesian_x ()
 Return the cartesian coordinates.
 
RefSCVector get_cartesian_gradient ()
 Return the cartesian gradient.
 
RefSymmSCMatrix get_cartesian_hessian ()
 Return the cartesian hessian.
 
Ref< MolecularCoormolecularcoor ()
 
Ref< NonlinearTransformchange_coordinates ()
 An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
 
virtual void purge ()
 This function purges any caches of data in MolecularEnergy. More...
 
const RefSCVectorelectric_field () const
 returns the electric field vector
 
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.
 
void print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const
 
void print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const
 
- Public Member Functions inherited from sc::Function
int gradient_needed () const
 
int do_gradient (int)
 
virtual double actual_gradient_accuracy () const
 
virtual double desired_gradient_accuracy () const
 
AccResultRefSCVectorgradient_result ()
 
int hessian_needed () const
 
int do_hessian (int)
 
virtual double actual_hessian_accuracy () const
 
virtual double desired_hessian_accuracy () const
 
AccResultRefSymmSCMatrixhessian_result ()
 
virtual bool desired_value_accuracy_set_to_default () const
 
virtual bool desired_gradient_accuracy_set_to_default () const
 
virtual bool desired_hessian_accuracy_set_to_default () const
 
RefSCVector get_x () const
 
const RefSCVectorget_x_no_copy () const
 
void print_desired_accuracy (std::ostream &=ExEnv::out0()) const
 similar to print(), but only prins desired accuracies
 
virtual bool throw_if_tolerance_exceeded () const
 Overridden Compute member.
 
 Function ()
 
 Function (StateIn &)
 
 Function (const Function &)
 
 Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
 The keyval constructor reads the following keywords: More...
 
virtual ~Function ()
 
Functionoperator= (const Function &)
 
Ref< SCMatrixKitmatrixkit () const
 Return the SCMatrixKit used to construct vectors and matrices.
 
RefSCDimension dimension () const
 Return the SCDimension of the problem.
 
virtual double value ()
 Return the value of the function.
 
int value_needed () const
 Returns nonzero if the current value is not up-to-date.
 
int do_value (int)
 If passed a nonzero number, compute the value the next time compute() is called. More...
 
AccResultdoublevalue_result ()
 
virtual double actual_value_accuracy () const
 Return the accuracy with which the value has been computed.
 
virtual double desired_value_accuracy () const
 Return the accuracy with which the value is to be computed.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
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...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- 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. More...
 
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
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::PsiWavefunction
static Integral::CartesianOrdering cartesian_ordering ()
 returns the Psi3 convention for the ordering of the cartesian functions
 
- Static Public Member Functions inherited from sc::Wavefunction
static void orbitals (const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values)
 
- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Member Functions inherited from sc::PsiRASCI
void write_rasci_input (int convergence, bool rasscf)
 
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...
 
- Protected Member Functions inherited from sc::PsiCorrWavefunction
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
 
- Protected Member Functions inherited from sc::PsiWavefunction
std::vector< unsigned int > read_occ (const Ref< KeyVal > &keyval, const char *name, size_t nirrep)
 
int debug () const
 return the debug level
 
- Protected Member Functions inherited from sc::Wavefunction
double min_orthog_res ()
 
double max_orthog_res ()
 
void copy_orthog_info (const Ref< Wavefunction > &)
 
- Protected Member Functions inherited from sc::MolecularEnergy
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_gradient_implemented () const
 must overload this in a derived class if analytic gradient can be computed More...
 
virtual bool analytic_hessian_implemented () const
 must overload this in a derived class if analytic hessian can be computed More...
 
- Protected Member Functions inherited from sc::Function
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)
 
RefSCVectorget_x_reference ()
 Get read/write access to the coordinates for modification.
 
void do_change_coordinates (const Ref< NonlinearTransform > &)
 Change the coordinate system and apply the given transform to intermediates matrices and vectors.
 
- Protected Member Functions inherited from sc::SavableState
 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...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 
- Protected Attributes inherited from sc::PsiRASCI
bool opdm_print_
 
bool tpdm_print_
 print the one-particle density matrix
 
int root_
 print the two-particle density matrix
 
int multiplicity_
 compute a specific root of the wave function
 
int nroots_
 the spin multiplicity of the target state
 
int target_sym_
 number of roots for detci calculations
 
int h0_blocksize_
 the symmetry (irrep) of the target root
 
bool repl_otf_
 block size for the H0 guess
 
int energy_convergence_
 do CI string replacements on the fly. saves memory, but is slower.
 
int convergence_
 
int maxiter_
 
Ref< OrbitalSpaceorbs_sb_ [NSpinCases1]
 maxiter for detci
 
Ref< OrbitalSpaceocc_ [NSpinCases1]
 
RefSymmSCMatrix onepdm_occ_ [NSpinCases1]
 
RefSymmSCMatrix twopdm_occ_ [NSpinCases2]
 
RefSymmSCMatrix twopdm_sf_occ_
 
std::vector< unsigned int > ras1_
 
std::vector< unsigned int > ras2_
 
std::vector< unsigned int > ras3_
 
int ras1_max_
 
int ras3_max_
 
double scf_levelshift_
 
int scf_stop_levelshift_
 Psi3 cscf levelshift.
 
Ref< OneBodyWavefunctionvalence_obwfn_
 number of iterations, for which the levelshift is applied More...
 
std::vector< unsigned int > moorder_
 orbital reordering
 
- Protected Attributes inherited from sc::PsiCorrWavefunction
Ref< PsiSCFreference_
 
unsigned int nfzc_
 
unsigned int nfzv_
 
std::vector< unsigned int > frozen_docc_
 
std::vector< unsigned int > frozen_uocc_
 
RefSymmSCMatrix mo_density_ [NSpinCases1]
 
- Protected Attributes inherited from sc::PsiWavefunction
Ref< PsiWavefunctionprerequisite_
 
int nirrep_
 
size_t memory_
 
char * memory_str_
 
bool compute_1rdm_
 
char * dertype_
 
- Protected Attributes inherited from sc::Wavefunction
ResultRefSCMatrix natural_orbitals_
 
ResultRefDiagSCMatrix natural_density_
 
Ref< GaussianBasisSetgbs_
 
int debug_
 
- Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroupinitial_pg_
 
int print_molecule_when_changed_
 
- Protected Attributes inherited from sc::Function
Ref< SCMatrixKitmatrixkit_
 Used to construct new matrices.
 
RefSCVector x_
 The variables.
 
RefSCDimension dim_
 The dimension of x_.
 
AccResultdouble value_
 The value of the function at x_.
 
AccResultRefSCVector gradient_
 The gradient at x_.
 
AccResultRefSymmSCMatrix hessian_
 The hessian at x_.
 
bool desired_value_accuracy_set_to_default_
 
bool desired_gradient_accuracy_set_to_default_
 
bool desired_hessian_accuracy_set_to_default_
 
bool throw_if_tolerance_exceeded_
 

Detailed Description

PsiRASSCF is a type of a PsiRASCI wavefunction that implements orbital optimization.

Constructor & Destructor Documentation

◆ PsiRASSCF()

sc::PsiRASSCF::PsiRASSCF ( const Ref< KeyVal > &  kv)

A KeyVal constructor is used to generate a PsiRASSCF object from the input.

It recognizes all keywords of PsiRASCI class and the following keywords:

KeywordTypeDefault

Description

ras3array of integersempty

Specifies the RAS III space. Up to ras3_max electrons may be excited into RAS III.

state_averagebooleanfalse

whether to do state-averaging. The default is to compute optimal orbitals for the average of all states (see keyword num_states).

relax_corebooleanfalse

whether to keep the occupied orbitals that are not part of RAS I or II spaces fixed in RASSCF or to relax them.

rasscf_target_syminteger-1

the irrep of the target RAS states, integer between 0 to ng-1, where ng is the order of the point group (the default value -1 means same symmetry as the reference Hartree-Fock state).

Member Function Documentation

◆ compute()

void sc::PsiRASSCF::compute ( )
virtual

Recompute at least the results that have compute true and are not already computed.

This should only be called by Result's members.

Reimplemented from sc::PsiRASCI.

◆ save_data_state()

void sc::PsiRASSCF::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::PsiRASCI.


The documentation for this class was generated from the following file:

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