votca::xtp::EwaldBackground Class Reference

#include <ewaldbackground.h>

Inheritance diagram for votca::xtp::EwaldBackground:

Collaboration diagram for votca::xtp::EwaldBackground:

Public Member Functions
std::string	Identify () const
	Calculator name.
bool	WriteToStateFile () const
Public Member Functions inherited from votca::xtp::QMCalculator
	QMCalculator ()=default
	~QMCalculator () override=default
std::string	Package () const final
	Package name.
bool	EvaluateFrame (Topology &top)
void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.
Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default
virtual	~Calculator ()=default
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseOptions (const tools::Property &user_options)
bool	Evaluate (Topology &top)

Private Attributes
std::string	mapping_file_
std::string	checkpoint_file_
double	alpha_ = 0.5
bool	alpha_explicit_ = false
double	k_max_ = 3.0
bool	k_max_explicit_ = false
double	thole_a_ = 0.39
double	r_min_ = 18.897259886
double	field_tol_ = 1e-8
double	screening_factor_ = 6.0
EwaldShape	shape_ = EwaldShape::Cube
Index	max_iter_ = 200
double	pcg_tolerance_ = 1e-8
bool	induce_ = true
bool	use_block_jacobi_preconditioner_ = false
bool	use_jor_ = false
double	jor_omega_ = 0.35
bool	match_legacy_first_step_ = false

Additional Inherited Members
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 95 of file ewaldbackground.h.

Member Function Documentation

Evaluate()

bool votca::xtp::EwaldBackground::Evaluate ( Topology & top )

inlineprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 272 of file ewaldbackground.h.

Identify()

std::string votca::xtp::EwaldBackground::Identify ( ) const

inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns

calculator name

Implements votca::xtp::QMCalculator.

Definition at line 97 of file ewaldbackground.h.

ParseOptions()

void votca::xtp::EwaldBackground::ParseOptions ( const tools::Property & user_options )

inlineprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 175 of file ewaldbackground.h.

WriteToStateFile()

bool votca::xtp::EwaldBackground::WriteToStateFile ( ) const

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 98 of file ewaldbackground.h.

Member Data Documentation

alpha_

double votca::xtp::EwaldBackground::alpha_ = 0.5

private

Definition at line 108 of file ewaldbackground.h.

alpha_explicit_

bool votca::xtp::EwaldBackground::alpha_explicit_ = false

private

Definition at line 115 of file ewaldbackground.h.

checkpoint_file_

std::string votca::xtp::EwaldBackground::checkpoint_file_

private

Definition at line 106 of file ewaldbackground.h.

field_tol_

double votca::xtp::EwaldBackground::field_tol_ = 1e-8

private

Definition at line 128 of file ewaldbackground.h.

induce_

bool votca::xtp::EwaldBackground::induce_ = true

private

Definition at line 138 of file ewaldbackground.h.

jor_omega_

double votca::xtp::EwaldBackground::jor_omega_ = 0.35

private

Definition at line 166 of file ewaldbackground.h.

k_max_

double votca::xtp::EwaldBackground::k_max_ = 3.0

private

Definition at line 116 of file ewaldbackground.h.

k_max_explicit_

bool votca::xtp::EwaldBackground::k_max_explicit_ = false

private

Definition at line 120 of file ewaldbackground.h.

mapping_file_

std::string votca::xtp::EwaldBackground::mapping_file_

private

Definition at line 105 of file ewaldbackground.h.

match_legacy_first_step_

bool votca::xtp::EwaldBackground::match_legacy_first_step_ = false

private

Definition at line 172 of file ewaldbackground.h.

max_iter_

Index votca::xtp::EwaldBackground::max_iter_ = 200

private

Definition at line 136 of file ewaldbackground.h.

pcg_tolerance_

double votca::xtp::EwaldBackground::pcg_tolerance_ = 1e-8

private

Definition at line 137 of file ewaldbackground.h.

r_min_

double votca::xtp::EwaldBackground::r_min_ = 18.897259886

private

Definition at line 122 of file ewaldbackground.h.

screening_factor_

double votca::xtp::EwaldBackground::screening_factor_ = 6.0

private

Definition at line 133 of file ewaldbackground.h.

shape_

EwaldShape votca::xtp::EwaldBackground::shape_ = EwaldShape::Cube

private

Definition at line 134 of file ewaldbackground.h.

thole_a_

double votca::xtp::EwaldBackground::thole_a_ = 0.39

private

Definition at line 121 of file ewaldbackground.h.

use_block_jacobi_preconditioner_

bool votca::xtp::EwaldBackground::use_block_jacobi_preconditioner_ = false

private

Definition at line 148 of file ewaldbackground.h.

use_jor_

bool votca::xtp::EwaldBackground::use_jor_ = false

private

Definition at line 159 of file ewaldbackground.h.

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

• xtp/src/libxtp/calculators/ewaldbackground.h