mpqc::lcao::pbc::SD::Impl< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::pbc::SD::Impl< Tile, Policy >

single-determinant wavefunction under open and periodic boundary conditions.

Public Types
using	factory_type = pbc::gaussian::AOFactory< Tile, Policy >
using	array_type = typename factory_type::TArray
using	TileZ = TA::TensorZ
using	array_type_z = TA::DistArray< TileZ, Policy >

Public Member Functions
auto &	ao_factory ()
const auto &	ao_factory () const

Protected Member Functions
	Impl (const KeyVal &kv)
	KeyVal constructor for SD. More...
	~Impl ()

Protected Attributes
std::unique_ptr< FockBuilder< Tile, Policy > >	f_builder_
std::shared_ptr< PopulationAnalysis< Tile, Policy > >	population_analysis_
std::shared_ptr< zOrbitalLocalizer< Tile, Policy, MatrixZ > >	localizer_
bool	naive_ = false

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::SD::Impl< Tile, Policy >::array_type = typename factory_type::TArray

array_type_z

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::SD::Impl< Tile, Policy >::array_type_z = TA::DistArray<TileZ, Policy>

factory_type

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::SD::Impl< Tile, Policy >::factory_type = pbc::gaussian::AOFactory<Tile, Policy>

TileZ

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::SD::Impl< Tile, Policy >::TileZ = TA::TensorZ

Constructor & Destructor Documentation

Impl()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::SD::Impl< Tile, Policy >::Impl ( const KeyVal &  kv )

protected

KeyVal constructor for SD.

Parameters

kv	The KeyVal object will take all keywords from PeriodicAOWavefunction, and the following keywords

Keyword	Type	Default	Description
max_iter	int	30	maximum number of iteration
soad_guess	bool	true	if true, use SOAD guess for initial Fock build
print_detail	bool	false	if print extra computation&time info
max_condition_num	real	1e8	maximum condition number for overlap matrix
print_max_item	int	100	maximum number of items/lines that can be printed in the list of condition numbers
level_shift	real	0	this adds a nonnegative energy shift to the diagonal Fock elements (in Crystal Orbital basis) of the unoccupied orbitals
diis	string	gamma	the choice of DIIS method: none (DIIS will not be used) , gamma (extrapolation parameters evaluated using the Fock matrix at the gamma point (k={0,0,0}), then used to extrapolate the Fock matrix at every other k-point; this should work fine if band dispersion is small) , kwise (DIIS extrapolates the Fock matrix at each k point independently), and band (DIIS extrapolates the band of Fock matrices as a whole, using the average band error, with all k-points weighted equally)
diis_start	unsigned int	1	the DIIS extrapolation will begin on the iteration given by this integer
diis_num_vecs	unsigned int	5	maximum number of data sets to store
diis_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
diis_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
diis_mixing	real	0	this nonnegative floating point number is used to dampen the DIIS extrapolation by mixing the input Fock with the output Fock for each iteration

| diis_num_iters_group | 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 | | diis_num_extrap_group | unsigned int | 1 | the number of DIIS extrapolations to do at the beginning of an iteration group | | export_orbitals | string | none | if unitcell or supercell , export orbitals defined on the unit cell or supercell, respectively, to molden files in JMOL-extended molden format (2 files per each k point, real and imaginary components separated); file is written by rank 0 | | population_analysis | PopulationAnalysis | none | if given, perform population analysis and print the results in ad-hoc format to the standard output | | naive | bool | false | if true, use the naive (reference) implementation of the 4-c Fock build, pbc::ReferenceFockBuilder ; this is useful for testing only |

example input:

"wfn": {
  "type": "SD",
  "atoms": "$:h2o",
  "wfn_world": "$:wfn_world",
  "max_iter": 100,
  "soad_guess": true,
  "print_detail": true,
  "max_condition_num": 1e8,
  "print_max_item": 100
}

SD member functions

~Impl()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::SD::Impl< Tile, Policy >::~Impl ( )

protected

Member Function Documentation

ao_factory() [1/2]

template<typename Tile , typename Policy >

auto& mpqc::lcao::pbc::SD::Impl< Tile, Policy >::ao_factory ( )

inline

Return a reference to the AOFactory Library

ao_factory() [2/2]

template<typename Tile , typename Policy >

const auto& mpqc::lcao::pbc::SD::Impl< Tile, Policy >::ao_factory ( ) const

inline

Return a const reference to the AOFactory Library

Member Data Documentation

f_builder_

template<typename Tile , typename Policy >

std::unique_ptr<FockBuilder<Tile, Policy> > mpqc::lcao::pbc::SD::Impl< Tile, Policy >::f_builder_

protected

localizer_

template<typename Tile , typename Policy >

std::shared_ptr<zOrbitalLocalizer<Tile, Policy, MatrixZ> > mpqc::lcao::pbc::SD::Impl< Tile, Policy >::localizer_

protected

naive_

template<typename Tile , typename Policy >

bool mpqc::lcao::pbc::SD::Impl< Tile, Policy >::naive_ = false

protected

population_analysis_

template<typename Tile , typename Policy >

std::shared_ptr<PopulationAnalysis<Tile, Policy> > mpqc::lcao::pbc::SD::Impl< Tile, Policy >::population_analysis_

protected

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

• mpqc/chemistry/qc/lcao/scf/pbc/sd.h
• mpqc/chemistry/qc/lcao/scf/pbc/sd.impl.ipp