DF Class Reference

Given a molecule and nonrelativistic ground state orbitals, solve the Dirac-Hartree-Fock equations. More...

#include <DF.h>

Collaboration diagram for DF:

Public Member Functions
	DF (World &world, const char *input_file)
	DF (World &world, std::shared_ptr< std::istream > input)
void	DF_load_balance (World &world, real_function_3d &Vnuc)
void	diagonalize (World &world, real_function_3d &myV, real_convolution_3d &op, std::vector< Fcwf > &Kpsis)
Tensor< double >	end_timer (World &world)
void	exchange (World &world, real_convolution_3d &op, std::vector< Fcwf > &Kpsis)
Tensor< double >	get_times (World &world)
bool	iterate (World &world, real_function_3d &V, real_convolution_3d &op, real_function_3d &JandV, std::vector< Fcwf > &Kpsis, XNonlinearSolver< std::vector< Fcwf >, std::complex< double >, Fcwf_vector_allocator > &kainsolver, double &tolerance, int &iteration_number, double &nuclear_repulsion_energy)
void	make_component_lineplots (World &world, const char *filename1, const char *filename2, int npt, double endpnt)
void	make_component_logplots (World &world, const char *filename1, const char *filename2, int npt, int startpnt, int endpnt)
void	make_density_lineplots (World &world, const char *filename, int npt, double endpnt)
void	make_fermi_potential (World &world, real_convolution_3d &op, real_function_3d &potential)
void	make_fermi_potential (World &world, real_convolution_3d &op, real_function_3d &potential, double &nuclear_repulsion_energy)
void	make_gaussian_potential (World &world, real_function_3d &potential)
void	make_gaussian_potential (World &world, real_function_3d &potential, double &nuclear_repulsion_energy)
void	orthogonalize_inplace (World &world)
double	pop (std::vector< double > &v)
void	print_molecule (World &world)
void	print_sizes (World &world, bool individual)
double	rele (World &world, Fcwf &psi)
void	saveDF (World &world)
void	solve (World &world)
void	solve_occupied (World &world)
void	start_timer (World &world)

Static Public Member Functions
static void	help ()
static void	print_parameters ()

Private Attributes
bool	closed_shell
DFParameters	DFparams
Tensor< double >	energies
InitParameters	Init_params
std::vector< Fcwf >	occupieds
std::vector< double >	sss
double	total_energy
std::vector< double >	ttt

Detailed Description

Given a molecule and nonrelativistic ground state orbitals, solve the Dirac-Hartree-Fock equations.

Constructor & Destructor Documentation

DF() [1/2]

DF::DF	(	World &	world,
		const char *	input_file
	)

DF() [2/2]

DF::DF	(	World &	world,
		std::shared_ptr< std::istream >	input
	)

References madness::DFParameters::archive, madness::WorldGopInterface::broadcast_serializable(), closed_shell, madness::InitParameters::closed_shell, DFparams, end_timer(), energies, madness::InitParameters::energies, madness::WorldGopInterface::fence(), madness::World::gop, Init_params, madness::InitParameters::Init_total_energy, madness::DFParameters::k, madness::DFParameters::Krestricted, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, madness::DFParameters::nwchem, occupieds, madness::InitParameters::orbitals, madness::InitParameters::order, madness::print(), print_molecule(), madness::DFParameters::print_params(), madness::InitParameters::print_params(), madness::project(), madness::World::rank(), madness::DFParameters::read(), madness::InitParameters::read(), madness::InitParameters::readnw(), madness::DFParameters::restart, madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), start_timer(), madness::DFParameters::thresh, and total_energy.

Member Function Documentation

DF_load_balance()

void DF::DF_load_balance	(	World &	world,
		real_function_3d &	Vnuc
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), end_timer(), Init_params, madness::LoadBalanceDeux< NDIM >::load_balance(), madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), and start_timer().

Referenced by solve_occupied().

diagonalize()

void DF::diagonalize	(	World &	world,
		real_function_3d &	myV,
		real_convolution_3d &	op,
		std::vector< Fcwf > &	Kpsis
	)

References madness::_(), std::abs(), madness::apply(), apply_T(), closed_shell, madness::conj(), madness::conj_transpose(), madness::copy(), DFparams, end_timer(), energies, Init_params, madness::inner(), madness::DFParameters::Krestricted, m, madness::matrix_inner(), madness::nonlinear_vector_solver(), np, madness::InitParameters::num_occupied, occupieds, op(), P, potential(), madness::print(), q(), madness::World::rank(), madness::Tensor< T >::scale(), sigma, squaremod(), start_timer(), madness::svd(), madness::sygv(), madness::DFParameters::thresh, madness::transform(), and madness::transpose().

Referenced by iterate().

end_timer()

Tensor< double > DF::end_timer

(

World &

world

)

References madness::cpu_time(), madness::nonlinear_vector_solver(), pop(), sss, ttt, and madness::wall_time().

Referenced by DF(), DF_load_balance(), diagonalize(), exchange(), iterate(), saveDF(), solve(), and solve_occupied().

exchange()

void DF::exchange	(	World &	world,
		real_convolution_3d &	op,
		std::vector< Fcwf > &	Kpsis
	)

References madness::apply(), closed_shell, madness::compress(), madness::conj(), DFparams, end_timer(), madness::gaxpy(), Init_params, madness::DFParameters::Krestricted, madness::mul(), madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, op(), madness::print(), madness::World::rank(), start_timer(), sum, and madness::truncate().

Referenced by iterate(), and solve_occupied().

get_times()

Tensor< double > DF::get_times

(

World &

world

)

References madness::cpu_time(), madness::nonlinear_vector_solver(), sss, ttt, and madness::wall_time().

Referenced by iterate(), and saveDF().

help()

static void DF::help ( )

inlinestatic

References madness::print(), and madness::print_header2().

Referenced by main().

iterate()

bool DF::iterate	(	World &	world,
		real_function_3d &	V,
		real_convolution_3d &	op,
		real_function_3d &	JandV,
		std::vector< Fcwf > &	Kpsis,
		XNonlinearSolver< std::vector< Fcwf >, std::complex< double >, Fcwf_vector_allocator > &	kainsolver,
		double &	tolerance,
		int &	iteration_number,
		double &	nuclear_repulsion_energy
	)

References madness::apply(), apply_BSH_new(), closed_shell, DFparams, diagonalize(), end_timer(), energies, exchange(), get_times(), Init_params, madness::inner(), madness::DFParameters::kain, madness::DFParameters::Krestricted, madness::DFParameters::maxrotn, madness::mul(), myr(), madness::nonlinear_vector_solver(), madness::norm2(), madness::InitParameters::num_occupied, occupieds, op(), orthogonalize_inplace(), madness::print(), madness::World::rank(), madness::real(), rele(), madness::DFParameters::small, squaremod(), start_timer(), madness::DFParameters::thresh, total_energy, madness::truncate(), and V().

Referenced by solve_occupied().

make_component_lineplots()

void DF::make_component_lineplots	(	World &	world,
		const char *	filename1,
		const char *	filename2,
		int	npt,
		double	endpnt
	)

References madness::WorldGopInterface::fence(), madness::World::gop, h(), Init_params, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::plot_line_print_value(), madness::World::rank(), squaremod_large(), and squaremod_small().

make_component_logplots()

void DF::make_component_logplots	(	World &	world,
		const char *	filename1,
		const char *	filename2,
		int	npt,
		int	startpnt,
		int	endpnt
	)

References madness::WorldGopInterface::fence(), madness::World::gop, h(), Init_params, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::plot_line_print_value(), madness::World::rank(), squaremod_large(), and squaremod_small().

Referenced by solve().

make_density_lineplots()

void DF::make_density_lineplots	(	World &	world,
		const char *	filename,
		int	npt,
		double	endpnt
	)

References madness::WorldGopInterface::fence(), madness::filename, madness::World::gop, h(), Init_params, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::plot_line_print_value(), madness::World::rank(), and squaremod().

make_fermi_potential() [1/2]

void DF::make_fermi_potential	(	World &	world,
		real_convolution_3d &	op,
		real_function_3d &	potential
	)

Referenced by solve_occupied().

make_fermi_potential() [2/2]

void DF::make_fermi_potential	(	World &	world,
		real_convolution_3d &	op,
		real_function_3d &	potential,
		double &	nuclear_repulsion_energy
	)

References madness::apply(), madness::DFParameters::bohr_rad, DFparams, dist(), madness::Molecule::get_all_coords_vec(), madness::Molecule::get_atomic_number(), Init_params, m, madness::InitParameters::molecule, madness::nonlinear_vector_solver(), op(), potential(), madness::print(), and madness::World::rank().

make_gaussian_potential() [1/2]

void DF::make_gaussian_potential	(	World &	world,
		real_function_3d &	potential
	)

References madness::DFParameters::bohr_rad, DFparams, Init_params, madness::InitParameters::molecule, madness::nonlinear_vector_solver(), potential(), madness::print(), and madness::World::rank().

Referenced by solve_occupied().

make_gaussian_potential() [2/2]

void DF::make_gaussian_potential	(	World &	world,
		real_function_3d &	potential,
		double &	nuclear_repulsion_energy
	)

References madness::DFParameters::bohr_rad, DFparams, dist(), Init_params, m, madness::InitParameters::molecule, madness::nonlinear_vector_solver(), potential(), madness::print(), and madness::World::rank().

orthogonalize_inplace()

void DF::orthogonalize_inplace

(

World &

world

)

References std::abs(), madness::matrix_inner(), occupieds, Q(), madness::Q2(), and madness::transform().

Referenced by iterate().

pop()

double DF::pop

(

std::vector< double > &

v

)

References v.

Referenced by end_timer().

print_molecule()

void DF::print_molecule

(

World &

world

)

References madness::atomic_number_to_symbol(), madness::Molecule::get_atoms(), Init_params, madness::InitParameters::molecule, madness::nonlinear_vector_solver(), madness::print(), and madness::World::rank().

Referenced by DF().

print_parameters()

static void DF::print_parameters ( )

inlinestatic

References madness::print().

Referenced by main().

print_sizes()

void DF::print_sizes	(	World &	world,
		bool	individual = false
	)

References a, Init_params, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::print(), and madness::World::rank().

rele()

double DF::rele	(	World &	world,
		Fcwf &	psi
	)

References apply_T(), energy, madness::inner(), madness::nonlinear_vector_solver(), and psi().

Referenced by iterate().

saveDF()

void DF::saveDF

(

World &

world

)

References closed_shell, DFparams, end_timer(), energies, get_times(), Init_params, madness::DFParameters::Krestricted, madness::InitParameters::L, madness::InitParameters::molecule, madness::nonlinear_vector_solver(), madness::InitParameters::num_occupied, occupieds, madness::InitParameters::order, madness::print(), madness::World::rank(), madness::DFParameters::savefile, start_timer(), and total_energy.

Referenced by solve_occupied().

solve()

void DF::solve

(

World &

world

)

References DFparams, end_timer(), madness::DFParameters::job, madness::DFParameters::lineplot, make_component_logplots(), madness::DFParameters::no_compute, madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), solve_occupied(), and start_timer().

solve_occupied()

void DF::solve_occupied

(

World &

world

)

References madness::apply(), closed_shell, madness::CoulombOperator(), DF_load_balance(), DFparams, madness::DFParameters::do_save, end_timer(), exchange(), Init_params, iterate(), madness::DFParameters::Krestricted, madness::DFParameters::lb_iter, make_fermi_potential(), make_gaussian_potential(), madness::DFParameters::max_iter, madness::DFParameters::maxsub, madness::DFParameters::min_iter, madness::nonlinear_vector_solver(), madness::DFParameters::nucleus, madness::InitParameters::num_occupied, occupieds, op(), madness::print(), madness::World::rank(), saveDF(), madness::DFParameters::small, squaremod(), start_timer(), and madness::DFParameters::thresh.

Referenced by solve().

start_timer()

void DF::start_timer

(

World &

world

)

References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, sss, ttt, and madness::wall_time().

Referenced by DF(), DF_load_balance(), diagonalize(), exchange(), iterate(), saveDF(), solve(), and solve_occupied().

Member Data Documentation

closed_shell

bool DF::closed_shell

private

Referenced by DF(), diagonalize(), exchange(), iterate(), saveDF(), and solve_occupied().

DFparams

DFParameters DF::DFparams

private

Referenced by DF(), diagonalize(), exchange(), iterate(), make_fermi_potential(), make_gaussian_potential(), make_gaussian_potential(), saveDF(), solve(), and solve_occupied().

energies

Tensor<double> DF::energies

private

Referenced by DF(), diagonalize(), iterate(), and saveDF().

Init_params

InitParameters DF::Init_params

private

Referenced by DF(), DF_load_balance(), diagonalize(), exchange(), iterate(), make_component_lineplots(), make_component_logplots(), make_density_lineplots(), make_fermi_potential(), make_gaussian_potential(), make_gaussian_potential(), print_molecule(), print_sizes(), saveDF(), and solve_occupied().

occupieds

std::vector<Fcwf> DF::occupieds

private

Referenced by DF(), DF_load_balance(), diagonalize(), exchange(), iterate(), make_component_lineplots(), make_component_logplots(), make_density_lineplots(), orthogonalize_inplace(), print_sizes(), saveDF(), and solve_occupied().

sss

std::vector<double> DF::sss

private

Referenced by end_timer(), get_times(), and start_timer().

total_energy

double DF::total_energy

private

Referenced by DF(), iterate(), and saveDF().

ttt

std::vector<double> DF::ttt

private

Referenced by end_timer(), get_times(), and start_timer().

---

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

• DF.h
• DF.cc