MADNESS
0.10.1
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Abstract base class for interfacing with electronic structure codes. More...
#include <ESInterface.h>
Public Member Functions | |
ES_Interface ()=delete | |
No default constructor. More... | |
ES_Interface (const ES_Interface &es) | |
Copy constructor. More... | |
ES_Interface (ES_Interface &&es) | |
Move constructor. More... | |
ES_Interface (std::ostream &err_) | |
Constructor that sets the error/warning stream and the references. More... | |
virtual | ~ES_Interface ()=default |
virtual void | read (Properties::Properties props)=0 |
Read the specified properties and store them in the member variables. More... | |
Public Attributes | |
const Atoms & | atoms |
Publically accessible list of atoms. More... | |
const BasisSet & | basis_set |
Publicly accessible basis set. More... | |
const madness::Tensor< double > & | beta_energies |
Publically accessible list of beta MO energies (in eV). More... | |
const madness::Tensor< double > & | beta_MOs |
Publically accessible beta MO expansions coefficients. Column is the MO, row is the basis function. More... | |
const madness::Tensor< double > & | beta_occupancies |
Publically accessible list of beta MO occupancies (in eV). More... | |
const madness::Tensor< double > & | energies |
Publically accessible list of alpha MO energies. More... | |
std::reference_wrapper< std::ostream > | err |
Output stream for messages. More... | |
const unsigned int & | lineardeps |
Publically accessible number of linear dependencies. More... | |
const madness::Tensor< double > & | MOs |
Publically accessible alpha MO expansions coefficients. Column is the MO, row is the basis function. More... | |
const madness::Tensor< double > & | occupancies |
Publically accessible list of alpha MO occupancies (in eV). More... | |
const Properties::Properties & | properties |
Publically accessible list of read properties. More... | |
Protected Member Functions | |
void | reset () |
Reset the interface. More... | |
Protected Attributes | |
Atoms | my_atoms |
The atoms (symbols and positions, in angstroms). More... | |
BasisSet | my_basis_set |
The basis set. More... | |
madness::Tensor< double > | my_beta_energies |
Beta molecular orbital energies. More... | |
madness::Tensor< double > | my_beta_MOs |
Beta molecular orbital expansions coefficients. Column is the MO, row is the basis function. More... | |
madness::Tensor< double > | my_beta_occupancies |
Beta molecular orbital occupancies. More... | |
madness::Tensor< double > | my_energies |
Alpha molecular orbital energies. More... | |
unsigned int | my_lineardeps |
Number of linear dependencies in the basis. More... | |
madness::Tensor< double > | my_MOs |
Alpha molecular orbital expansions coefficients. Column is the MO, row is the basis function. More... | |
madness::Tensor< double > | my_occupancies |
Alpha molecular orbital occupancies. More... | |
Properties::Properties | my_properties |
The properties that have been read. More... | |
Abstract base class for interfacing with electronic structure codes.
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delete |
No default constructor.
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inline |
Move constructor.
[in] | es | The existing interface to move. |
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inline |
Copy constructor.
[in] | es | The existing interface to copy. |
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inline |
Constructor that sets the error/warning stream and the references.
[in,out] | err_ | Output stream for messages. This can be updated later. |
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virtualdefault |
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pure virtual |
Read the specified properties and store them in the member variables.
[in] | props | The properties to be read, using a bit flag combination. |
Implemented in slymer::NWChem_Interface.
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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().
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().
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().
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().
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().
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().
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().
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().
const unsigned int& slymer::ES_Interface::lineardeps |
Publically accessible number of linear dependencies.
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().
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protected |
The atoms (symbols and positions, in angstroms).
Referenced by slymer::NWChem_Interface::read_atoms(), and reset().
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The basis set.
Referenced by slymer::NWChem_Interface::read_basis_set(), and reset().
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Beta molecular orbital energies.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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protected |
Beta molecular orbital expansions coefficients. Column is the MO, row is the basis function.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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Beta molecular orbital occupancies.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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Alpha molecular orbital energies.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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Number of linear dependencies in the basis.
Referenced by slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and reset().
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protected |
Alpha molecular orbital expansions coefficients. Column is the MO, row is the basis function.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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protected |
Alpha molecular orbital occupancies.
Referenced by slymer::NWChem_Interface::read_movecs(), and reset().
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protected |
The properties that have been read.
Referenced by slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_atoms(), slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and reset().
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().
const Properties::Properties& slymer::ES_Interface::properties |
Publically accessible list of read properties.
Referenced by slymer::NWChem_Interface::read_movecs().