MPQC  3.0.0-alpha
sc::ReadMolecularHessian Class Reference

ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. More...

#include <chemistry/molecule/deriv.h>

Inheritance diagram for sc::ReadMolecularHessian:
sc::MolecularHessian sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 ReadMolecularHessian (const Ref< KeyVal > &)
 The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input. More...
 
 ReadMolecularHessian (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...
 
RefSymmSCMatrix cartesian_hessian ()
 Return the hessian in cartesian coordinates.
 
- Public Member Functions inherited from sc::MolecularHessian
 MolecularHessian (const Ref< KeyVal > &)
 The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input. More...
 
 MolecularHessian (StateIn &)
 
RefSCDimension d3natom ()
 
Ref< SCMatrixKitmatrixkit () const
 
virtual void set_energy (const Ref< MolecularEnergy > &energy)
 Some MolecularHessian specializations require a molecular energy object. More...
 
virtual MolecularEnergyenergy () const
 This returns a MolecularEnergy object, if used by this specialization. More...
 
virtual void set_desired_accuracy (double acc)
 Sets the desired accuracy. More...
 
virtual double desired_accuracy () const
 Reports the desired accuracy. More...
 
bool desired_accuracy_set_to_default () const
 
- 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.
 
virtual void print (std::ostream &=ExEnv::out0()) const
 Print the object.
 
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...
 

Protected Attributes

std::string filename_
 
- Protected Attributes inherited from sc::MolecularHessian
Ref< Moleculemol_
 
RefSCDimension d3natom_
 
Ref< SCMatrixKitmatrixkit_
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::MolecularHessian
static RefSCMatrix cartesian_to_symmetry (const Ref< Molecule > &m, Ref< PointGroup > pg=0, Ref< SCMatrixKit > kit=0)
 Find transformation matrix from cartesian to symmetry coordinates.
 
static void write_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
 Write the hessian in a simple text format.
 
static void read_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
 Read the hessian from a simple text format.
 
- 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::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 &)
 

Detailed Description

ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.

Constructor & Destructor Documentation

◆ ReadMolecularHessian()

sc::ReadMolecularHessian::ReadMolecularHessian ( const Ref< KeyVal > &  )

The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input.

It reads the keywords below.

KeywordTypeDefaultDescription
filenamestringbasename .hess

The name of the file from which the hessian is read.

Member Function Documentation

◆ save_data_state()

void sc::ReadMolecularHessian::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::MolecularHessian.


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

Generated at Sun Jan 26 2020 23:24:10 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.