Class for interfacing with NWChem (tested on version 6.6). More...

#include <NWChem.h>

Inheritance diagram for slymer::NWChem_Interface:

Collaboration diagram for slymer::NWChem_Interface:

[legend]

Public Member Functions
	NWChem_Interface ()=delete

	NWChem_Interface (const std::string &fname_, std::ostream &err_)
	Wrap the output of a NWChem computation. More...

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

void	reset (const std::string &fname_)
	Changes the base file name. More...

Public Member Functions inherited from slymer::ES_Interface
	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

Public Attributes
const std::string &	fname
	Publically-accessible version of the file name. More...

Public Attributes inherited from slymer::ES_Interface
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	read_atoms (std::istream &in)
	Extract and store the atom types and positions. More...

void	read_basis_set (std::istream &in)
	Extract and store the basis set. More...

void	read_movecs (const Properties::Properties props, std::istream &in)
	Read the NWChem movecs file containing occupation numbers, MO energies, and MO coefficients. More...

Protected Member Functions inherited from slymer::ES_Interface
void	reset ()
	Reset the interface. More...

Protected Attributes
std::vector< std::unique_ptr< GaussianFunction > >	gaussians
	Storage for the actual basis functions. More...

std::string	my_fname
	The base file name of the NWChem output. More...

Protected Attributes inherited from slymer::ES_Interface
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...

Detailed Description

Class for interfacing with NWChem (tested on version 6.6).

Constructor & Destructor Documentation

◆ NWChem_Interface() [1/2]

slymer::NWChem_Interface::NWChem_Interface ( )

delete

◆ NWChem_Interface() [2/2]

slymer::NWChem_Interface::NWChem_Interface	(	const std::string &	fname_,
		std::ostream &	err_
	)

inline

Wrap the output of a NWChem computation.

The parameter is the base file name (potentially including path) for the NWChem output files. For example, the NWChem log file will be fname.out, the molecular orbitals file will be fname.movecs, etc.

Parameters

[in]	fname_	Base file name for the NWChem computation.
[in,out]	err_	Output stream for error or warning messages.

Member Function Documentation

◆ read()

void slymer::NWChem_Interface::read ( Properties::Properties props )

overridevirtual

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

Exceptions

std::invalid_argument	if the NWChem logfile (fname.out) cannot be opened.
std::runtime_error	if there is an error reading the NWChem output file.

Parameters

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

Implements slymer::ES_Interface.

References slymer::Properties::Atoms, slymer::Properties::Basis, slymer::Properties::Energies, fname, slymer::Properties::MOs, slymer::ES_Interface::my_properties, slymer::Properties::Occupancies, read_atoms(), read_basis_set(), and read_movecs().

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

◆ read_atoms()

void slymer::NWChem_Interface::read_atoms ( std::istream & in )

protected

Extract and store the atom types and positions.

Parameters

[in,out] in The stream containing the NWChem output file.

References slymer::Properties::Atoms, slymer::ES_Interface::err, slymer::ES_Interface::my_atoms, slymer::ES_Interface::my_properties, slymer::Atom::position, and slymer::Atom::symbol.

Referenced by read().

◆ read_basis_set()

void slymer::NWChem_Interface::read_basis_set ( std::istream & in )

protected

Extract and store the basis set.

Todo:: Reading Cartesian-type d and f shells has not been tested.

Note: Only shells of type s, p, d, f, g and h are implemented.

Parameters

[in,out] in The stream containing the NWChem output file.

References slymer::ES_Interface::atoms, slymer::Properties::Basis, slymer::BasisShell::coeffs, slymer::dxx, slymer::dxxmyy, slymer::dxy, slymer::dxz, slymer::dyy, slymer::dyz, slymer::dzz, slymer::dzzmrr, slymer::ES_Interface::err, slymer::BasisShell::exps, func(), slymer::fxxx, slymer::fxxy, slymer::fxxymyyy, slymer::fxxz, slymer::fxxzmyyz, slymer::fxyy, slymer::fxyymxxx, slymer::fxyz, slymer::fxzz, slymer::fxzzmrrx, slymer::fyyy, slymer::fyyz, slymer::fyzz, slymer::fyzzmrry, slymer::fzzz, slymer::fzzzmrrz, gaussians, slymer::gx2my2dz2mr2, slymer::gx4mx2y2py4, slymer::gxxxx, slymer::gxxxy, slymer::gxxxz, slymer::gxxyy, slymer::gxxyz, slymer::gxxzz, slymer::gxydx2my2, slymer::gxydz2mr2, slymer::gxyyy, slymer::gxyyz, slymer::gxyzz, slymer::gxzdx2my2, slymer::gxzdz2mr2, slymer::gxzzz, slymer::gyyyy, slymer::gyyyz, slymer::gyyzz, slymer::gyzdx2my2, slymer::gyzdz2mr2, slymer::gyzzz, slymer::gzero, slymer::gzzzz, slymer::hm1, slymer::hm2, slymer::hm3, slymer::hm4, slymer::hm5, slymer::hp1, slymer::hp2, slymer::hp3, slymer::hp4, slymer::hp5, slymer::hxxxxx, slymer::hxxxxy, slymer::hxxxxz, slymer::hxxxyy, slymer::hxxxyz, slymer::hxxxzz, slymer::hxxyyy, slymer::hxxyyz, slymer::hxxyzz, slymer::hxxzzz, slymer::hxyyyy, slymer::hxyyyz, slymer::hxyyzz, slymer::hxyzzz, slymer::hxzzzz, slymer::hyyyyy, slymer::hyyyyz, slymer::hyyyzz, slymer::hyyzzz, slymer::hyzzzz, slymer::hzero, slymer::hzzzzz, slymer::ES_Interface::my_basis_set, slymer::ES_Interface::my_lineardeps, slymer::ES_Interface::my_properties, madness::detail::norm(), slymer::px, slymer::py, slymer::pz, slymer::s, slymer::BasisShell::type, and madness::type().

Referenced by read().

◆ read_movecs()

void slymer::NWChem_Interface::read_movecs	(	const Properties::Properties	props,
		std::istream &	in
	)

protected

Read the NWChem movecs file containing occupation numbers, MO energies, and MO coefficients.

Parameters

[in]	props	Properties to store from the read (from the list above).
[in,out]	in	The stream for the NWChem output movecs file.

Referenced by read().

◆ reset()

void slymer::NWChem_Interface::reset ( const std::string & fname_ )

inline

Changes the base file name.

Parameters

[in] fname_ The new base file name for the NWChem computation.

References gaussians, my_fname, and slymer::ES_Interface::reset().

Member Data Documentation

◆ fname

const std::string& slymer::NWChem_Interface::fname

Publically-accessible version of the file name.

Referenced by read().

◆ gaussians

std::vector<std::unique_ptr<GaussianFunction> > slymer::NWChem_Interface::gaussians

protected

Storage for the actual basis functions.

Referenced by read_basis_set(), and reset().

◆ my_fname

std::string slymer::NWChem_Interface::my_fname

protected

The base file name of the NWChem output.

Referenced by reset().

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ NWChem_Interface() [1/2]

◆ NWChem_Interface() [2/2]

Member Function Documentation

◆ read()

◆ read_atoms()

◆ read_basis_set()

◆ read_movecs()

◆ reset()

Member Data Documentation

◆ fname

◆ gaussians

◆ my_fname