sc::StdDenFunctional Class Reference
The StdDenFunctional class is used to construct the standard density functionals. More...
#include <chemistry/qc/dft/functional.h>
Inheritance diagram for sc::StdDenFunctional:
Public Member Functions | |
| StdDenFunctional (const Ref< KeyVal > &) | |
The name keyword is read from the input and is used to initialize the functional. More... | |
| StdDenFunctional (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 &=ExEnv::out0()) const |
| Print the object. | |
 Public Member Functions inherited from sc::SumDenFunctional | |
| SumDenFunctional (const Ref< KeyVal > &) | |
| This KeyVal constructor reads the following keywords: More... | |
| SumDenFunctional (StateIn &) | |
| void | set_spin_polarized (int) |
| void | set_compute_potential (int) |
| int | need_density_gradient () |
| void | point (const PointInputData &, PointOutputData &) |
| double | a0 () const |
| Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well. | |
| Public Member Functions inherited from sc::DenFunctional | |
| DenFunctional (const Ref< KeyVal > &) | |
| DenFunctional (StateIn &) | |
| virtual int | need_density_hessian () |
| void | gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double *bsh_values) |
| void | fd_point (const PointInputData &, PointOutputData &) |
| int | test (const PointInputData &) |
| int | test () |
| 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... | |
Protected Member Functions | |
| void | init_arrays (int n) |
| Protected Member Functions inherited from sc::DenFunctional | |
| void | do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound) |
| 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 | |
| std::string | name_ |
| Protected Attributes inherited from sc::SumDenFunctional | |
| int | n_ |
| Ref< DenFunctional > * | funcs_ |
| double * | coefs_ |
| Protected Attributes inherited from sc::DenFunctional | |
| int | spin_polarized_ |
| int | compute_potential_ |
| double | a0_ |
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) |
Detailed Description
The StdDenFunctional class is used to construct the standard density functionals.
The table below lists the functional names and the equivalent functionals in other packages. The Name column gives the name as it is given in the input file (this is case sensitive). Functional names with non-alpha-numeric names should be given in double quotes. The description column gives the classes used to build up the functional and its coefficient, if it is other than one. The G98 column lists the equivalent functional in Gaussian 98 A.6. The NWChem column lists the equivalent functional in NWChem 3.3.1.
Constructor & Destructor Documentation
◆ StdDenFunctional()
The name keyword is read from the input and is used to initialize the functional.
See the general StdDenFunctional description for a list of valid values for name.
Member Function Documentation
◆ save_data_state()
|
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::SumDenFunctional.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/functional.h