SCFParameters Struct Reference

#include <scfparam.h>

Collaboration diagram for SCFParameters:

Public Member Functions
template<typename Archive >
void	serialize (Archive &ar)
	SCFParameters ()
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...
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...
unsigned int	maxsub
	Size of iterative subspace ... set to 0 or 1 to disable. 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...

Constructor & Destructor Documentation

SCFParameters::SCFParameters ( )

inline

Member Function Documentation

void SCFParameters::gprint ( World &  world ) const

inline

References madness::print().

void SCFParameters::print ( World &  world ) const

inline

References plot_cell, and madness::print().

void SCFParameters::read_file ( const std::string &  filename )

inline

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

template<typename Archive >

void SCFParameters::serialize ( Archive &  ar )

inline

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

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

inline

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

Member Data Documentation

std::string SCFParameters::algopt

algorithm used for optimization

Referenced by serialize().

std::string SCFParameters::aobasis

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

Referenced by read_file(), and serialize().

double SCFParameters::charge

Total molecular charge.

Referenced by read_file().

bool SCFParameters::conv_only_dens

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

std::string SCFParameters::core_type

core potential type ("" or "mcp")

Referenced by read_file().

double SCFParameters::dconv

Density convergence.

Referenced by read_file().

bool SCFParameters::derivatives

If true calculate derivatives.

bool SCFParameters::dipole

If true calculatio dipole moment.

Referenced by serialize().

double SCFParameters::econv

Energy convergence.

Referenced by madness::Nemo::Nemo(), and read_file().

int SCFParameters::gmaxiter

optimization maxiter

Referenced by read_file().

bool SCFParameters::gopt

geometry optimizer

double SCFParameters::gprec

gradient precision

Referenced by read_file().

bool SCFParameters::gtest

geometry tolerance

double SCFParameters::gtol

geometry tolerance

Referenced by read_file().

double SCFParameters::gval

value precision

Referenced by read_file().

double SCFParameters::L

User coordinates box size.

Referenced by read_file().

double SCFParameters::lo

Smallest length scale we need to resolve.

Referenced by madness::Nemo::Nemo(), and serialize().

bool SCFParameters::localize

If true solve for localized orbitals.

bool SCFParameters::localize_pm

If true use PM for localization.

int SCFParameters::maxiter

Maximum number of iterations.

Referenced by read_file().

double SCFParameters::maxrotn

Step restriction used in autoshift algorithm.

Referenced by read_file().

unsigned int SCFParameters::maxsub

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

Referenced by read_file().

int SCFParameters::nalpha

Number of alpha spin electrons.

Referenced by set_molecular_info().

int SCFParameters::nbeta

Number of beta spin electrons.

Referenced by set_molecular_info().

int SCFParameters::nio

No. of io servers to use.

Referenced by read_file().

int SCFParameters::nmo_alpha

Number of alpha spin molecular orbitals.

int SCFParameters::nmo_beta

Number of beta spin molecular orbitals.

int SCFParameters::nopen

Number of unpaired electrons = napha-nbeta.

Referenced by read_file(), and set_molecular_info().

int SCFParameters::npt_plot

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

Referenced by read_file().

int SCFParameters::nvalpha

Number of alpha virtuals to compute.

Referenced by read_file(), and set_molecular_info().

int SCFParameters::nvbeta

Number of beta virtuals to compute.

Referenced by read_file(), and set_molecular_info().

tensorT SCFParameters::plot_cell

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

Referenced by print(), and read_file().

bool SCFParameters::plotcoul

If true plot the total coulomb potential at convergence.

bool SCFParameters::plotdens

If true print the density at convergence.

int SCFParameters::plothi

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

Referenced by read_file().

int SCFParameters::plotlo

std::vector<double> SCFParameters::protocol_data

Calculation protocol.

Referenced by serialize().

bool SCFParameters::restart

If true restart from orbitals on disk.

double SCFParameters::smear

Smearing parameter.

Referenced by read_file().

bool SCFParameters::spin_restricted

True if spin restricted.

Referenced by serialize().

std::string SCFParameters::xc_data

XC input line.

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

• scfparam.h