sc::ETraIn Class Reference
Class ETraIn evaluates transfer and overlap matrix in the basis of monomer SCF wave functions. More...
#include <chemistry/qc/etrain/etrain.h>
Inheritance diagram for sc::ETraIn:
Public Member Functions | |
| ETraIn (const Ref< KeyVal > &) | |
| A KeyVal constructor is used to generate a name object from the input. More... | |
| void | run () |
| Executes an action as specified in the derived class. | |
| void | compute (void) |
| Recompute at least the results that have compute true and are not already computed. More... | |
| void | obsolete (void) |
| Marks all results as being out of date. More... | |
 Public Member Functions inherited from sc::Function | |
| virtual RefSCVector | gradient () |
| int | gradient_needed () const |
| int | do_gradient (int) |
| virtual void | set_desired_gradient_accuracy (double) |
| virtual double | actual_gradient_accuracy () const |
| virtual double | desired_gradient_accuracy () const |
| AccResultRefSCVector & | gradient_result () |
| virtual RefSymmSCMatrix | hessian () |
| int | hessian_needed () const |
| int | do_hessian (int) |
| virtual void | set_desired_hessian_accuracy (double) |
| virtual double | actual_hessian_accuracy () const |
| virtual double | desired_hessian_accuracy () const |
| AccResultRefSymmSCMatrix & | hessian_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 |
| virtual void | guess_hessian (RefSymmSCMatrix &) |
| Compute a quick, approximate hessian. | |
| virtual RefSymmSCMatrix | inverse_hessian (RefSymmSCMatrix &) |
| virtual int | value_implemented () const |
| virtual int | gradient_implemented () const |
| virtual int | hessian_implemented () const |
| virtual void | set_x (const RefSCVector &) |
| Set and retrieve the coordinate values. | |
| RefSCVector | get_x () const |
| const RefSCVector & | get_x_no_copy () const |
| virtual Ref< NonlinearTransform > | change_coordinates () |
| An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More... | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print information about the object. | |
| 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 () |
| Function & | operator= (const Function &) |
| Ref< SCMatrixKit > | matrixkit () const |
| Return the SCMatrixKit used to construct vectors and matrices. | |
| RefSCDimension | dimension () const |
| Return the SCDimension of the problem. | |
| virtual 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... | |
| 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... | |
| AccResultdouble & | value_result () |
| virtual void | set_desired_value_accuracy (double) |
| Set the accuracy to which the value is to be computed. | |
| 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 | |
| SavableState & | operator= (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 &) | |
| 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... | |
| 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< DescribedClass > | ref () |
| 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::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
| Protected Member Functions inherited from sc::Function | |
| virtual void | set_value (double) |
| virtual void | set_gradient (RefSCVector &) |
| virtual void | set_hessian (RefSymmSCMatrix &) |
| 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. | |
| 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 &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::Function | |
| Ref< SCMatrixKit > | matrixkit_ |
| 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
Constructor & Destructor Documentation
◆ ETraIn()
A KeyVal constructor is used to generate a name object from the input.
The full list of keywords that are accepted is below.
| Keyword | Type | Default | Description |
wfn1 | OneBodyWavefunction | none | Specifies how to compute fragment 1 orbitals |
wfn2 | OneBodyWavefunction | none | Specifies how to compute fragment 2 orbitals |
wfn12 | OneBodyWavefunction | none | Specifies how to compute the Fock operator (typically it's a wavefunction for the combination of fragment 1 and 2) |
ip1 | [integer double][] | none<td>(optional)Provides ionization potentials (in electronvolt) of | |
ip2 | double[] | none<td>(optional)same as | |
ip1_orbs | OneBodyWavefunction | none<td>(optional)Provides the orbitals which correspond to the ionization potentials provided in ip1 in Koopmans' sense. If not given the orbitals of wfn1 will be used. | |
ip2_orbs | OneBodyWavefunction | none<td>(optional)analogous to | |
nocc | int | -1 | Number of occupied orbitals from each fragment to consider. The default, -1, means to include all. |
nuocc | int | -1 | Number of unoccupied orbitals from each fragment to consider. The default, -1, means to include all. |
grid | Grid | null | If specified, ETraIn will evaluate fragment 1 and 2 orbitals on this Grid. If you wish to have program construct the grid automatically, set |
Member Function Documentation
◆ 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.
Implements sc::Compute.
◆ obsolete()
|
virtual |
Marks all results as being out of date.
Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Compute.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/etrain/etrain.h