Abstract base class for interfacing with electronic structure codes. More...

#include <ESInterface.h>

Inheritance diagram for slymer::ES_Interface:

Collaboration diagram for slymer::ES_Interface:

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Public Member Functions
	ES_Interface ()=delete
	No default constructor.

	ES_Interface (const ES_Interface &es)
	Copy constructor.

	ES_Interface (ES_Interface &&es)
	Move constructor.

	ES_Interface (std::ostream &err_)
	Constructor that sets the error/warning stream and the references.

virtual	~ES_Interface ()=default

virtual void	read (Properties::Properties props)=0
	Read the specified properties and store them in the member variables.

Public Attributes
const Atoms &	atoms
	Publically accessible list of atoms.

const BasisSet &	basis_set
	Publicly accessible basis set.

const madness::Tensor< double > &	beta_energies
	Publically accessible list of beta MO energies (in eV).

const madness::Tensor< double > &	beta_MOs
	Publically accessible beta MO expansions coefficients. Column is the MO, row is the basis function.

const madness::Tensor< double > &	beta_occupancies
	Publically accessible list of beta MO occupancies (in eV).

const madness::Tensor< double > &	energies
	Publically accessible list of alpha MO energies.

std::reference_wrapper< std::ostream >	err
	Output stream for messages.

const unsigned int &	lineardeps
	Publically accessible number of linear dependencies.

const madness::Tensor< double > &	MOs
	Publically accessible alpha MO expansions coefficients. Column is the MO, row is the basis function.

const madness::Tensor< double > &	occupancies
	Publically accessible list of alpha MO occupancies (in eV).

const Properties::Properties &	properties
	Publically accessible list of read properties.

Protected Member Functions
void	reset ()
	Reset the interface.

Protected Attributes
Atoms	my_atoms
	The atoms (symbols and positions, in angstroms).

BasisSet	my_basis_set
	The basis set.

madness::Tensor< double >	my_beta_energies
	Beta molecular orbital energies.

madness::Tensor< double >	my_beta_MOs
	Beta molecular orbital expansions coefficients. Column is the MO, row is the basis function.

madness::Tensor< double >	my_beta_occupancies
	Beta molecular orbital occupancies.

madness::Tensor< double >	my_energies
	Alpha molecular orbital energies.

unsigned int	my_lineardeps
	Number of linear dependencies in the basis.

madness::Tensor< double >	my_MOs
	Alpha molecular orbital expansions coefficients. Column is the MO, row is the basis function.

madness::Tensor< double >	my_occupancies
	Alpha molecular orbital occupancies.

Properties::Properties	my_properties
	The properties that have been read.

Detailed Description

Abstract base class for interfacing with electronic structure codes.

Constructor & Destructor Documentation

◆ ES_Interface() [1/4]

slymer::ES_Interface::ES_Interface ( )

delete

No default constructor.

◆ ES_Interface() [2/4]

slymer::ES_Interface::ES_Interface ( ES_Interface && es )

inline

Move constructor.

Parameters

[in] es The existing interface to move.

◆ ES_Interface() [3/4]

slymer::ES_Interface::ES_Interface ( const ES_Interface & es )

inline

Copy constructor.

Parameters

[in] es The existing interface to copy.

◆ ES_Interface() [4/4]

slymer::ES_Interface::ES_Interface ( std::ostream & err_ )

inline

Constructor that sets the error/warning stream and the references.

Parameters

[in,out] err_ Output stream for messages. This can be updated later.

◆ ~ES_Interface()

virtual slymer::ES_Interface::~ES_Interface ( )

virtualdefault

Member Function Documentation

◆ read()

virtual void slymer::ES_Interface::read ( Properties::Properties props )

pure virtual

Read the specified properties and store them in the member variables.

Parameters

[in] props The properties to be read, using a bit flag combination.

Implemented in slymer::NWChem_Interface.

◆ reset()

void slymer::ES_Interface::reset ( )

inlineprotected

Reset the interface.

References my_atoms, my_basis_set, my_beta_energies, my_beta_MOs, my_beta_occupancies, my_energies, my_lineardeps, my_MOs, my_occupancies, my_properties, slymer::Properties::None, and madness::Tensor< T >::reshape().

Referenced by slymer::NWChem_Interface::reset().

Member Data Documentation

◆ atoms

const Atoms& slymer::ES_Interface::atoms

Publically accessible list of atoms.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read_basis_set(), madness::AtomicBasisSet::read_nw_file(), and madness::InitParameters::readnw().

◆ basis_set

const BasisSet& slymer::ES_Interface::basis_set

Publicly accessible basis set.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().

◆ beta_energies

const madness::Tensor<double>& slymer::ES_Interface::beta_energies

Publically accessible list of beta MO energies (in eV).

Referenced by madness::SCF::initial_guess(), and madness::InitParameters::readnw().

◆ beta_MOs

const madness::Tensor<double>& slymer::ES_Interface::beta_MOs

Publically accessible beta MO expansions coefficients. Column is the MO, row is the basis function.

Referenced by madness::SCF::initial_guess().

◆ beta_occupancies

const madness::Tensor<double>& slymer::ES_Interface::beta_occupancies

Publically accessible list of beta MO occupancies (in eV).

Referenced by madness::SCF::initial_guess(), and madness::InitParameters::readnw().

◆ energies

const madness::Tensor<double>& slymer::ES_Interface::energies

Publically accessible list of alpha MO energies.

Referenced by madness::SCF::initial_guess(), and madness::InitParameters::readnw().

◆ err

std::reference_wrapper<std::ostream> slymer::ES_Interface::err

Output stream for messages.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read_atoms(), slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().

◆ lineardeps

const unsigned int& slymer::ES_Interface::lineardeps

Publically accessible number of linear dependencies.

◆ MOs

const madness::Tensor<double>& slymer::ES_Interface::MOs

Publically accessible alpha MO expansions coefficients. Column is the MO, row is the basis function.

Referenced by madness::SCF::initial_guess(), and madness::InitParameters::readnw().

◆ my_atoms

Atoms slymer::ES_Interface::my_atoms

protected

The atoms (symbols and positions, in angstroms).

Referenced by slymer::NWChem_Interface::read_atoms(), and reset().

◆ my_basis_set

BasisSet slymer::ES_Interface::my_basis_set

protected

The basis set.

Referenced by slymer::NWChem_Interface::read_basis_set(), and reset().

◆ my_beta_energies

madness::Tensor<double> slymer::ES_Interface::my_beta_energies

protected

Beta molecular orbital energies.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_beta_MOs

madness::Tensor<double> slymer::ES_Interface::my_beta_MOs

protected

Beta molecular orbital expansions coefficients. Column is the MO, row is the basis function.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_beta_occupancies

madness::Tensor<double> slymer::ES_Interface::my_beta_occupancies

protected

Beta molecular orbital occupancies.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_energies

madness::Tensor<double> slymer::ES_Interface::my_energies

protected

Alpha molecular orbital energies.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_lineardeps

unsigned int slymer::ES_Interface::my_lineardeps

protected

Number of linear dependencies in the basis.

Referenced by slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_MOs

madness::Tensor<double> slymer::ES_Interface::my_MOs

protected

Alpha molecular orbital expansions coefficients. Column is the MO, row is the basis function.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_occupancies

madness::Tensor<double> slymer::ES_Interface::my_occupancies

protected

Alpha molecular orbital occupancies.

Referenced by slymer::NWChem_Interface::read_movecs(), and reset().

◆ my_properties

Properties::Properties slymer::ES_Interface::my_properties

protected

The properties that have been read.

Referenced by slymer::NWChem_Interface::read_atoms(), slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and reset().

◆ occupancies

const madness::Tensor<double>& slymer::ES_Interface::occupancies

Publically accessible list of alpha MO occupancies (in eV).

Referenced by madness::SCF::initial_guess(), and madness::InitParameters::readnw().

◆ properties

const Properties::Properties& slymer::ES_Interface::properties

Publically accessible list of read properties.

Referenced by slymer::NWChem_Interface::read_movecs().

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

ESInterface.h

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ES_Interface() [1/4]

◆ ES_Interface() [2/4]

◆ ES_Interface() [3/4]

◆ ES_Interface() [4/4]

◆ ~ES_Interface()

Member Function Documentation

◆ read()

◆ reset()

Member Data Documentation

◆ atoms

◆ basis_set

◆ beta_energies

◆ beta_MOs

◆ beta_occupancies

◆ energies

◆ err

◆ lineardeps

◆ MOs

◆ my_atoms

◆ my_basis_set

◆ my_beta_energies

◆ my_beta_MOs

◆ my_beta_occupancies

◆ my_energies

◆ my_lineardeps

◆ my_MOs

◆ my_occupancies

◆ my_properties

◆ occupancies

◆ properties