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| SumDenFunctional (const Ref< KeyVal > &) |
| This KeyVal constructor reads the following keywords:
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| SumDenFunctional (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.
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void | set_spin_polarized (int) |
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void | set_compute_potential (int) |
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int | need_density_gradient () |
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void | point (const PointInputData &, PointOutputData &) |
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void | print (std::ostream &=ExEnv::out0()) const |
| Print the object.
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double | a0 () const |
| Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.
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| DenFunctional (const Ref< KeyVal > &) |
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| DenFunctional (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.
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virtual void | set_spin_polarized (int i) |
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virtual void | set_compute_potential (int i) |
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virtual int | need_density_gradient () |
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virtual int | need_density_hessian () |
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virtual void | point (const PointInputData &, PointOutputData &)=0 |
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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) |
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virtual double | a0 () const |
| Returns the fraction of Hartee-Fock exchange to be included.
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void | fd_point (const PointInputData &, PointOutputData &) |
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int | test (const PointInputData &) |
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int | test () |
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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.
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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.
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virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object.
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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.
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| DescribedClass (const DescribedClass &) |
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DescribedClass & | operator= (const DescribedClass &) |
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ClassDesc * | class_desc () const throw () |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
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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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virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object.
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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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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.
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int | managed () const |
| Return 1 if the object is managed. Otherwise return 0.
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Identifier | identifier () |
| Return the Identifier for this argument.
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static void | save_state (SavableState *s, StateOut &) |
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static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state.
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static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring.
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static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
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void | do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound) |
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| SavableState (const SavableState &) |
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| 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.
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| RefCount (const RefCount &) |
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RefCount & | operator= (const RefCount &) |
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The SumDenFunctional computes energies and densities using the a sum of energy density functions method.