#include <SCF.h>

Collaboration diagram for madness::CalculationParameters:

Public Member Functions
template<typename Archive >
void	serialize (Archive &ar)

	CalculationParameters ()

void	read_file (const std::string &filename)

void	set_molecular_info (const Molecule &molecule, const AtomicBasisSet &aobasis, unsigned int n_core)

void	print (World &world) const

void	gprint (World &world) const

Public Attributes
double	charge
	Total molecular charge. More...

double	smear
	Smearing parameter. More...

double	econv
	Energy convergence. More...

double	dconv
	Density convergence. More...

int	k
	polynomial order More...

double	L
	User coordinates box size. More...

double	maxrotn
	Step restriction used in autoshift algorithm. More...

int	nvalpha
	Number of alpha virtuals to compute. More...

int	nvbeta
	Number of beta virtuals to compute. More...

int	nopen
	Number of unpaired electrons = napha-nbeta. More...

int	maxiter
	Maximum number of iterations. More...

int	nio
	No. of io servers to use. More...

bool	spin_restricted
	True if spin restricted. More...

int	plotlo

int	plothi
	Range of MOs to print (for both spins if polarized) More...

bool	plotdens
	If true print the density at convergence. More...

bool	plotcoul
	If true plot the total coulomb potential at convergence. More...

bool	localize
	If true solve for localized orbitals. More...

bool	localize_pm
	If true use PM for localization. More...

bool	restart
	If true restart from orbitals on disk. More...

bool	no_compute
	If true use orbitals on disk, set value to computed. More...

bool	no_orient
	If true the molecule coordinates will not be reoriented. More...

bool	save
	If true save orbitals to disk. More...

unsigned int	maxsub
	Size of iterative subspace ... set to 0 or 1 to disable. More...

double	orbitalshift
	scf orbital shift: shift the occ orbitals to lower energies More...

int	npt_plot
	No. of points to use in each dim for plots. More...

tensorT	plot_cell
	lo hi in each dimension for plotting (default is all space) More...

std::string	aobasis
	AO basis used for initial guess (6-31g or sto-3g) More...

std::string	core_type
	core potential type ("" or "mcp") More...

bool	derivatives
	If true calculate derivatives. More...

bool	dipole
	If true calculatio dipole moment. More...

bool	conv_only_dens
	If true remove bsh_residual from convergence criteria how ugly name is... More...

int	nalpha
	Number of alpha spin electrons. More...

int	nbeta
	Number of beta spin electrons. More...

int	nmo_alpha
	Number of alpha spin molecular orbitals. More...

int	nmo_beta
	Number of beta spin molecular orbitals. More...

double	lo
	Smallest length scale we need to resolve. More...

std::string	xc_data
	XC input line. More...

std::vector< double >	protocol_data
	Calculation protocol. More...

bool	gopt
	geometry optimizer More...

double	gtol
	geometry tolerance More...

bool	gtest
	geometry tolerance More...

double	gval
	value precision More...

double	gprec
	gradient precision More...

int	gmaxiter
	optimization maxiter More...

std::string	algopt
	algorithm used for optimization More...

bool	tdksprop
	time-dependent Kohn-Sham equation propagate More...

std::string	nuclear_corrfac
	nuclear correlation factor More...

bool	psp_calc
	pseudopotential calculation or all electron More...

Constructor & Destructor Documentation

madness::CalculationParameters::CalculationParameters ( )

inline

Member Function Documentation

void madness::CalculationParameters::gprint ( World & world ) const

inline

References madness::print().

Referenced by main().

void madness::CalculationParameters::print ( World & world ) const

inline

References plot_cell, madness::print(), and madness::World::size().

Referenced by main().

void madness::CalculationParameters::read_file ( const std::string & filename )

inline

References aobasis, charge, core_type, dconv, econv, madness::f, gmaxiter, gprec, gtol, gval, k, L, MADNESS_EXCEPTION, maxiter, maxrotn, maxsub, nio, nopen, npt_plot, nvalpha, nvbeta, orbitalshift, plot_cell, plothi, madness::position_stream(), smear, and madness::vector_factory().

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

template<typename Archive >

void madness::CalculationParameters::serialize ( Archive & ar )

inline

References aobasis, dipole, lo, protocol_data, psp_calc, and spin_restricted.

void madness::CalculationParameters::set_molecular_info	(	const Molecule &	molecule,
		const AtomicBasisSet &	aobasis,
		unsigned int	n_core
	)

inline

References madness::Molecule::bounding_cube(), madness::error(), mpfr::fabs(), mpfr::min(), nalpha, nbeta, madness::AtomicBasisSet::nbf(), nopen, nvalpha, nvbeta, madness::Molecule::smallest_length_scale(), and madness::Molecule::total_nuclear_charge().

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

Member Data Documentation

std::string CalculationParameters::algopt

algorithm used for optimization

Referenced by main().

std::string CalculationParameters::aobasis

AO basis used for initial guess (6-31g or sto-3g)

Referenced by read_file(), madness::SCF::SCF(), serialize(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

double CalculationParameters::charge

Total molecular charge.

Referenced by read_file().

bool CalculationParameters::conv_only_dens

If true remove bsh_residual from convergence criteria how ugly name is...

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

std::string CalculationParameters::core_type

core potential type ("" or "mcp")

Referenced by SCF::apply_potential(), madness::SCF::apply_potential(), madness::SCF::derivatives(), madness::SCF::initial_guess(), read_file(), and madness::SCF::SCF().

double CalculationParameters::dconv

Density convergence.

conversion criteria

Referenced by read_file(), madness::SCF::set_protocol(), and madness::SCF::solve().

bool CalculationParameters::derivatives

If true calculate derivatives.

Referenced by main().

bool CalculationParameters::dipole

If true calculatio dipole moment.

Referenced by main(), and serialize().

double CalculationParameters::econv

Energy convergence.

Referenced by main(), madness::MP2::MP2(), read_file(), madness::SCF::SCF(), and madness::HartreeFock< T, NDIM >::value().

int CalculationParameters::gmaxiter

optimization maxiter

Referenced by main(), and read_file().

bool CalculationParameters::gopt

geometry optimizer

Referenced by main().

double CalculationParameters::gprec

gradient precision

Referenced by main(), and read_file().

bool CalculationParameters::gtest

geometry tolerance

Referenced by main().

double CalculationParameters::gtol

geometry tolerance

Referenced by main(), and read_file().

double CalculationParameters::gval

value precision

Referenced by main(), and read_file().

int madness::CalculationParameters::k

polynomial order

Referenced by read_file(), and madness::SCF::set_protocol().

double CalculationParameters::L

User coordinates box size.

box size

Referenced by main(), madness::SCF::propagate(), read_file(), madness::SCF::SCF(), and madness::SCF::set_protocol().

double CalculationParameters::lo

Smallest length scale we need to resolve.

smallest length scale we need to resolve

Referenced by madness::CIS::CIS(), madness::SCF::make_bsh_operators(), serialize(), madness::SCF::set_protocol(), and madness::TDA::setup().

bool CalculationParameters::localize

If true solve for localized orbitals.

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

bool CalculationParameters::localize_pm

If true use PM for localization.

int CalculationParameters::maxiter

Maximum number of iterations.

max number of iteration

Referenced by read_file(), and madness::SCF::solve().

double CalculationParameters::maxrotn

Step restriction used in autoshift algorithm.

Referenced by madness::SCF::do_step_restriction(), and read_file().

unsigned int CalculationParameters::maxsub

Size of iterative subspace ... set to 0 or 1 to disable.

Referenced by read_file(), madness::SCF::solve(), and madness::SCF::update_subspace().

int CalculationParameters::nalpha

Number of alpha spin electrons.

Referenced by madness::SCF::do_plots(), madness::SCF::initial_guess(), madness::SCF::iterate_trotter(), madness::HartreeFock< T, NDIM >::nocc(), madness::SCF::propagate(), set_molecular_info(), and madness::TDA::setup().

int CalculationParameters::nbeta

Number of beta spin electrons.

Referenced by madness::SCF::apply_potential(), madness::SCF::derivatives(), madness::SCF::dipole(), madness::SCF::do_plots(), madness::SCF::initial_guess(), madness::SCF::iterate_trotter(), madness::SCF::loadbal(), madness::SCF::project(), madness::SCF::propagate(), set_molecular_info(), madness::SCF::solve(), and madness::SCF::update_subspace().

int CalculationParameters::nio

No. of io servers to use.

number of I/O node

Referenced by read_file(), and madness::SCF::save_mos().

int CalculationParameters::nmo_alpha

Number of alpha spin molecular orbitals.

Referenced by madness::SCF::initial_guess(), madness::SCF::load_mos(), and madness::SCF::update_subspace().

int CalculationParameters::nmo_beta

Number of beta spin molecular orbitals.

Referenced by madness::SCF::initial_guess(), madness::SCF::load_mos(), and madness::SCF::update_subspace().

bool madness::CalculationParameters::no_compute

If true use orbitals on disk, set value to computed.

Referenced by madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

bool madness::CalculationParameters::no_orient

If true the molecule coordinates will not be reoriented.

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

int CalculationParameters::nopen

Number of unpaired electrons = napha-nbeta.

Referenced by read_file(), and set_molecular_info().

int CalculationParameters::npt_plot

No. of points to use in each dim for plots.

Referenced by madness::SCF::do_plots(), and read_file().

std::string madness::CalculationParameters::nuclear_corrfac

nuclear correlation factor

Referenced by madness::create_nuclear_correlation_factor().

int CalculationParameters::nvalpha

Number of alpha virtuals to compute.

Referenced by read_file(), and set_molecular_info().

int CalculationParameters::nvbeta

Number of beta virtuals to compute.

Referenced by read_file(), and set_molecular_info().

double madness::CalculationParameters::orbitalshift

scf orbital shift: shift the occ orbitals to lower energies

Referenced by read_file().

tensorT CalculationParameters::plot_cell

lo hi in each dimension for plotting (default is all space)

Referenced by madness::SCF::do_plots(), print(), and read_file().

bool CalculationParameters::plotcoul

If true plot the total coulomb potential at convergence.

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

bool CalculationParameters::plotdens

If true print the density at convergence.

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

int CalculationParameters::plothi

Range of MOs to print (for both spins if polarized)

Referenced by madness::SCF::do_plots(), and read_file().

int CalculationParameters::plotlo

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

std::vector< double > CalculationParameters::protocol_data

Calculation protocol.

Referenced by main(), serialize(), and madness::MolecularEnergy::value().

bool madness::CalculationParameters::psp_calc

pseudopotential calculation or all electron

Referenced by madness::SCF::apply_potential(), madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), madness::SCF::loadbal(), madness::SCF::make_nuclear_potential(), madness::SCF::SCF(), serialize(), and madness::SCF::solve().

bool CalculationParameters::restart

If true restart from orbitals on disk.

Referenced by madness::SCF::initial_guess(), madness::HartreeFock< T, NDIM >::value(), and madness::MolecularEnergy::value().

bool madness::CalculationParameters::save

If true save orbitals to disk.

Referenced by madness::MolecularEnergy::value().

double CalculationParameters::smear

Smearing parameter.

Referenced by read_file().

bool CalculationParameters::spin_restricted

bool CalculationParameters::tdksprop

time-dependent Kohn-Sham equation propagate

Referenced by main().

std::string CalculationParameters::xc_data

XC input line.

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

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

Public Member Functions

Public Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation