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| | SCF (const sc::Ref< sc::KeyVal > &kval) |
| | SCF KeyValue constructor. More...
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| virtual size_t | nelectron () const override |
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| virtual size_t | occupation () const |
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| TAMatrix | MO_eigenvectors (double) |
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| TAMatrix | MO_eigenvectors () |
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| ElemVector | MO_eigenvalues (double) |
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| ElemVector | MO_eigenvalues () |
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| ElemTAEigenSystem | MO_eigensystem (double) |
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| ElemTAEigenSystem | MO_eigensystem () |
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| TAMatrix & | ao_fock (double) |
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| TAMatrix & | ao_fock () |
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| virtual double | scf_energy ()=0 |
| | Returns an expression to ao_fock matrix. More...
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void | print (std::ostream &os=sc::ExEnv::out0()) const |
| | Print information about the object.
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| Wavefunction (const sc::Ref< sc::KeyVal > &kval) |
| | The KeyVal constructor.
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| const sc::Ref< TiledBasisSet > & | basis () const |
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| const sc::Ref< sc::Integral > & | integral () const |
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| sc::Ref< sc::Molecule > | molecule () const override |
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| double | total_charge () const |
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| virtual double | magnetic_moment () const |
| | Computes the S (or J) magnetic moment of the target state(s), in units of  . More...
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| bool | spin_polarized () |
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virtual const TAMatrix & | rdm1 ()=0 |
| | Returns electron 1-body reduced density matrix (1-RDM) in AO basis.
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| virtual const TAMatrix & | rdm1 (sc::SpinCase1 s)=0 |
| | Returns expression to the AO density matrix. More...
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virtual const TAMatrix & | ao_overlap () |
| | Returns the AO overlap.
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| virtual const TAMatrix & | ao_hcore () |
| | Returns expression to the AO overlap matrix. More...
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| unsigned | debug () const |
| | Returns expression to the AO hcore matrix. More...
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void | obsolete () |
| | makes this object obsolete, next call to compute() will recompute
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void | print (std::ostream &os=sc::ExEnv::out0()) const |
| | Print information about the object.
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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 | 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 | 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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virtual void | symmetry_changed () |
| | Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
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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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const RefSCVector & | electric_field () const |
| | returns the electric field vector
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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 |
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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 |
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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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| virtual int | value_implemented () 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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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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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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virtual double | value () |
| | Return the value of the function.
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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 void | set_desired_value_accuracy (double) |
| | Set the accuracy to which the value is to be computed.
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virtual double | actual_value_accuracy () const |
| | Return the accuracy with which the value has been computed.
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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 &) |
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| 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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| 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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const char * | class_name () const |
| | Return the name of the object's exact type.
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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...
|
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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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| |
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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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| |
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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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|
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virtual void | compute_ao_fock (double)=0 |
| |
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virtual TAMatrix & | scf_ao_fock_ () |
| |
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unsigned int | miniter () const |
| |
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unsigned int | maxiter () const |
| |
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void | set_occupation (unsigned int i) |
| |
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const sc::Ref< mpqc::World > | world () const |
| |
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virtual TAMatrix & | ao_density () |
| | Returns reference to rdm1_.result_noupdate(), but guarantees nothing about its computed status.
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| |
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void | failure (const char *) |
| |
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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...
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| |
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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...
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| |
|
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.
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| |
|
virtual void | set_dimension (const RefSCDimension &) |
| |
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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.
|
| |
|
void | do_change_coordinates (const Ref< NonlinearTransform > &) |
| | Change the coordinate system and apply the given transform to intermediates matrices and vectors.
|
| |
|
| 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...
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| |
|
| RefCount (const RefCount &) |
| |
|
RefCount & | operator= (const RefCount &) |
| |
| virtual void | compute ()=0 |
| | Recompute at least the results that have compute true and are not already computed. More...
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| |
Public Types inherited from mpqc::TA::Wavefunction