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mpqc::math::DIIS Class Reference
Collaboration diagram for mpqc::math::DIIS:
Documentation
Factory for creating DIIS objects.
Public Member Functions | |
| DIIS ()=default | |
| virtual ~DIIS ()=default | |
| DIIS (const KeyVal &kv) | |
| KeyVal constructor for zRHF. More... | |
| template<typename T > | |
| std::shared_ptr< TA::DIIS< T > > & make () const | |
 Public Member Functions inherited from mpqc::DescribedClass | |
| DescribedClass ()=default | |
| virtual ~DescribedClass () | |
| std::string class_key () const | |
| Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass > | |
| virtual ~enable_shared_from_this ()=default | |
| std::shared_ptr< DescribedClass > shared_from_this () | |
| returns the pointer to this object More... | |
| std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const | |
| returns the pointer to this object More... | |
| Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this | |
| virtual ~virt_base_of_enable_shared_from_this ()=default | |
| bool shared_from_this_possible () const | |
| template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>> | |
| std::shared_ptr< Target > cast_shared_from_this_to () | |
| returns the pointer to this cast to a particular type More... | |
| template<typename Target > | |
| std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const | |
| returns the pointer to this cast to a particular type More... | |
Additional Inherited Members | |
| Public Types inherited from mpqc::DescribedClass | |
| typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &) | |
| Static Public Member Functions inherited from mpqc::DescribedClass | |
| static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name) | |
| template<typename T > | |
| static void register_keyval_ctor () | |
| template<typename T > | |
| static bool is_registered () | |
| template<typename T > | |
| static std::string class_key () | |
| static const keyval_ctor_registry_type & keyval_ctor_registry () | |
| returns const ref to the keyval ctor registry More... | |
Constructor & Destructor Documentation
◆ DIIS() [1/2]
|
default |
◆ ~DIIS()
|
virtualdefault |
◆ DIIS() [2/2]
| mpqc::math::DIIS::DIIS | ( | const KeyVal & | kv | ) |
KeyVal constructor for zRHF.
- Parameters
-
kv The KeyVal object will take all keywords from PeriodicAOWavefunction, and the following keywords
| Keyword | Type | Default | Description |
|---|---|---|---|
start | unsigned int | 1 | the DIIS extrapolation will begin after start-1 calls to the extrapolate method |
nvec | unsigned int | 5 | maximum number of data sets to store |
damping | real | 0.3 | this nonnegative floating point number is used to dampen the DIIS extrapolation, specifically the diagonal elements of the DIIS B (error overlap) matrix are scaled by 1 plus this number |
damping_attenuation | real | 1e-3 | this nonnegative floating point number defines the 2-norm of the error when when the damping factor for the DIIS extrapolation starts to decay linearly with the error |
mixing | real | 0 | this nonnegative floating point number is used to dampen the DIIS extrapolation by mixing the input data with the extrapolated data; e.g., mixing=0.3 the output of extrapolate will be the combination of input data to extrapolated data in 3:7 ratio |
| ngrp_iter | unsigned int | 1 | the number of iterations in a DIIS group | DIIS extrapolation is only used for the first diis_num_extrap_group of these iterations | | ngrp_extrap | unsigned int | 1 | the number of DIIS extrapolations to do at the beginning of an iteration group |
Member Function Documentation
◆ make()
template<typename T >
|
inline |
The documentation for this class was generated from the following files:
