testperiodicdft.cc File Reference

#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <madness/chem/molecule.h>
#include <madness/chem/molecularbasis.h>
#include <madness/chem/xcfunctional.h>
#include "subspace.h"

Include dependency graph for testperiodicdft.cc:

Classes
class	AtomicBasisFunctor< Q >
class	AtomicOrbitalFunctor
class	ExpFunctor< Q >
class	ExpFunctor3d< Q >
class	KPeriodicBSHOperator
class	MolecularGuessDensityFunctor
class	NuclearDensityFunctor
class	SplitterFunctor

Typedefs
typedef SeparatedConvolution< double_complex, 3 >	coperatorT
typedef SeparatedConvolution< double, 3 >	operatorT
typedef std::shared_ptr< coperatorT >	pcoperatorT
typedef std::shared_ptr< operatorT>	poperatorT
typedef std::pair< vector_complex_function_3d, vector_complex_function_3d >	vcpairT

Functions
complex_function_3d	apply_periodic_bsh (World &world, const complex_function_3d &f, const double &kx, const double &ky, const double &kz, const double &energy, const double &L)
complex_function_3d	apply_periodic_bsh (World &world, const complex_function_3d &f, const Vector< double, 3 > &kpt, const double &energy, const double &L)
vector_complex_function_3d	apply_potential (World &world, const real_function_3d &potential, const vector_complex_function_3d &psi)
std::pair< vector_complex_function_3d, tensor_real >	diag_and_transform (World &world, const Vector< double, 3 > kpt, const real_function_3d &v, const vector_complex_function_3d &psik, int nmo=0)
static void	END_TIMER (World &world, const char *msg)
void	fixphases (World &world, tensor_real &e, tensor_complex &U)
void	fixphases (World &world, tensor_real &e, tensor_complex &U, vector_complex_function_3d &psik)
static const double_complex	I (0, 1)
vector_complex_function_3d	initial_guess (World &world, const real_function_3d &vnuc, real_function_3d &rho, const std::vector< Vector< double, 3 > > &kpoints, int nst)
int	main (int argc, char **argv)
vector< poperatorT >	make_bsh_operators (World &world, const tensor_real &evals, double shift)
real_function_3d	make_coulomb_potential (World &world, const real_function_3d &rho)
real_function_3d	make_density (World &world, const vector_complex_function_3d &v, double weight)
tensor_complex	make_kinetic_matrix (World &world, const vector_complex_function_3d &v, const Vector< double, 3 > &kpt)
real_function_3d	make_lda_potential (World &world, const real_function_3d &rho)
vector_complex_function_3d	makeao (World &world, const std::vector< Vector< double, 3 > > &kpts, double R)
vector_complex_function_3d	makeao_slow (World &world, const std::vector< Vector< double, 3 > > &kpoints)
tensor_complex	matrix_exponential (const tensor_complex &A)
vector_complex_function_3d	orth (World &world, const vector_complex_function_3d &v, double thresh=1.e-10)
void	orthogonalize (World &world, vector_complex_function_3d &psi)
static void	START_TIMER (World &world)
vcpairT	update (World &world, int ik, const vector_complex_function_3d &psi, vector_complex_function_3d &vpsi, const Vector< double, 3 > &kpt, const real_function_3d &v, const tensor_real &e)

Variables
static AtomicBasisSet	aobasis
static const double	kwavelet = 14
static const double	L = 10.6591
static const int	maxR = 3
static Molecule	molecule
static double	sss
static Subspace *	subspace
static const double	thresh = 1e-5
static const int	truncate_mode = 0
static double	ttt
static const double	twopi = 2.0*constants::pi

Typedef Documentation

coperatorT

typedef SeparatedConvolution<double_complex,3> coperatorT

operatorT

typedef SeparatedConvolution<double,3> operatorT

pcoperatorT

typedef std::shared_ptr<coperatorT> pcoperatorT

poperatorT

typedef std::shared_ptr<operatorT> poperatorT

vcpairT

typedef std::pair<vector_complex_function_3d,vector_complex_function_3d> vcpairT

Function Documentation

apply_periodic_bsh() [1/2]

complex_function_3d apply_periodic_bsh	(	World &	world,
		const complex_function_3d &	f,
		const double &	kx,
		const double &	ky,
		const double &	kz,
		const double &	energy,
		const double &	L
	)

References madness::apply(), e(), energy, madness::f, madness::g, I(), kx, ky, kz, L, op(), madness::PeriodicBSHOperator3D(), and madness::vec().

Referenced by apply_periodic_bsh().

apply_periodic_bsh() [2/2]

complex_function_3d apply_periodic_bsh	(	World &	world,
		const complex_function_3d &	f,
		const Vector< double, 3 > &	kpt,
		const double &	energy,
		const double &	L
	)

References apply_periodic_bsh(), energy, madness::f, and L.

apply_potential()

vector_complex_function_3d apply_potential	(	World &	world,
		const real_function_3d &	potential,
		const vector_complex_function_3d &	psi
	)

References madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, madness::mul(), potential(), psi(), and madness::START_TIMER().

Referenced by diag_and_transform(), initial_guess(), and main().

diag_and_transform()

std::pair<vector_complex_function_3d, tensor_real> diag_and_transform	(	World &	world,
		const Vector< double, 3 >	kpt,
		const real_function_3d &	v,
		const vector_complex_function_3d &	psik,
		int	nmo = 0
	)

References madness::_(), std::abs(), apply_potential(), c, madness::copy(), e(), make_kinetic_matrix(), madness::matrix_inner(), madness::sygv(), thresh, madness::transform(), and v.

END_TIMER()

static void END_TIMER ( World &  world, const char *  msg  )

static

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

fixphases() [1/2]

void fixphases	(	World &	world,
		tensor_real &	e,
		tensor_complex &	U
	)

References madness::_(), madness::Tensor< T >::absmax(), madness::arg(), madness::conj_transpose(), madness::copy(), madness::BaseTensor::dim(), e(), I(), madness::inner(), matrix_exponential(), max, madness::phase(), madness::print(), q(), madness::World::rank(), madness::rot(), and thresh.

Referenced by main().

fixphases() [2/2]

void fixphases	(	World &	world,
		tensor_real &	e,
		tensor_complex &	U,
		vector_complex_function_3d &	psik
	)

References madness::_(), madness::Tensor< T >::absmax(), madness::arg(), madness::BaseTensor::dim(), e(), I(), madness::matrix_inner(), max, madness::mul(), madness::phase(), madness::print(), madness::World::rank(), madness::syev(), thresh, and madness::transform().

I()

static const double_complex I ( 0  , 1    )

static

Referenced by KPeriodicBSHOperator::KPeriodicBSHOperator(), apply_periodic_bsh(), fixphases(), make_kinetic_matrix(), makeao(), and AtomicBasisFunctor< Q >::operator()().

initial_guess()

vector_complex_function_3d initial_guess	(	World &	world,
		const real_function_3d &	vnuc,
		real_function_3d &	rho,
		const std::vector< Vector< double, 3 > > &	kpoints,
		int	nst
	)

References std::abs(), apply_potential(), c, e(), L, MADNESS_CHECK, make_coulomb_potential(), make_density(), make_kinetic_matrix(), make_lda_potential(), makeao(), madness::matrix_inner(), madness::print(), psi(), psi0(), madness::World::rank(), madness::BaseTensor::size(), madness::sygv(), thresh, madness::transform(), madness::transpose(), v, vnuc(), and madness::weights.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References std::abs(), madness::Molecule::add_atom(), aobasis, apply_potential(), madness::BC_PERIODIC, c, SafeMPI::COMM_WORLD, e(), fixphases(), madness::gaxpy(), initial_guess(), madness::initialize(), kwavelet, L, MADNESS_CHECK, make_coulomb_potential(), make_density(), make_kinetic_matrix(), make_lda_potential(), madness::matrix_inner(), molecule, madness::norm2(), orthogonalize(), madness::print(), madness::project(), psi(), madness::World::rank(), madness::AtomicBasisSet::read_file(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::startup(), subspace, madness::sygv(), thresh, madness::Molecule::total_nuclear_charge(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::Function< T, NDIM >::truncate(), madness::truncate(), truncate_mode, twopi, update(), madness::Molecule::update_rcut_with_eprec(), v, madness::vec(), vnuc(), and weight().

make_bsh_operators()

vector<poperatorT> make_bsh_operators	(	World &	world,
		const tensor_real &	evals,
		double	shift
	)

References madness::BSHOperatorPtr3D(), madness::BaseTensor::dim(), e(), shift, and thresh.

Referenced by madness::EigSolver< T, NDIM >::multi_solve(), and MiniDFT::update().

make_coulomb_potential()

real_function_3d make_coulomb_potential	(	World &	world,
		const real_function_3d &	rho
	)

References madness::CoulombOperator(), e(), madness::END_TIMER(), op(), madness::START_TIMER(), and thresh.

Referenced by MiniDFT::doit(), initial_guess(), and main().

make_density()

real_function_3d make_density	(	World &	world,
		const vector_complex_function_3d &	v,
		double	weight
	)

References madness::abssq(), madness::END_TIMER(), madness::Function< T, NDIM >::scale(), madness::START_TIMER(), madness::Function< T, NDIM >::truncate(), v, and weight().

Referenced by MiniDFT::doit(), initial_guess(), and main().

make_kinetic_matrix()

tensor_complex make_kinetic_matrix	(	World &	world,
		const vector_complex_function_3d &	v,
		const Vector< double, 3 > &	kpt
	)

References madness::apply(), madness::END_TIMER(), f1, f2, f3, I(), kx, ky, kz, madness::matrix_inner(), madness::START_TIMER(), and v.

Referenced by diag_and_transform(), initial_guess(), and main().

make_lda_potential()

real_function_3d make_lda_potential	(	World &	world,
		const real_function_3d &	rho
	)

References madness::copy(), madness::END_TIMER(), and madness::START_TIMER().

Referenced by MiniDFT::doit(), initial_guess(), and main().

makeao()

vector_complex_function_3d makeao	(	World &	world,
		const std::vector< Vector< double, 3 > > &	kpts,
		double	R
	)

References aobasis, madness::Function< T, NDIM >::compress(), madness::END_TIMER(), madness::Function< T, NDIM >::gaxpy(), madness::AtomicBasisSet::get_atomic_basis_function(), I(), k, L, maxR, molecule, madness::AtomicBasisSet::nbf(), madness::print(), R, madness::World::rank(), and madness::START_TIMER().

Referenced by MiniDFT::doit(), and initial_guess().

makeao_slow()

vector_complex_function_3d makeao_slow	(	World &	world,
		const std::vector< Vector< double, 3 > > &	kpoints
	)

References aobasis, madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, kx, ky, kz, molecule, madness::AtomicBasisSet::nbf(), madness::normalize(), madness::AtomicBasisFunction::print_me(), and madness::truncate().

matrix_exponential()

tensor_complex matrix_exponential

(

const tensor_complex &

A

)

References A(), B, madness::BaseTensor::dim(), e(), madness::inner(), k, MADNESS_CHECK, madness::Tensor< T >::normf(), madness::Tensor< T >::scale(), and madness::scale().

Referenced by fixphases().

orth()

vector_complex_function_3d orth	(	World &	world,
		const vector_complex_function_3d &	v,
		double	thresh = 1.e-10
	)

References madness::_(), std::abs(), madness::copy(), e(), madness::matrix_inner(), madness::normalize(), madness::print(), R, madness::syev(), thresh, madness::transform(), and v.

orthogonalize()

void orthogonalize	(	World &	world,
		vector_complex_function_3d &	psi
	)

References madness::compress(), madness::END_TIMER(), madness::Function< T, NDIM >::gaxpy(), madness::inner(), madness::Function< T, NDIM >::norm2(), psi(), madness::Function< T, NDIM >::scale(), and madness::START_TIMER().

Referenced by main().

START_TIMER()

static void START_TIMER ( World &  world )

static

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

update()

vcpairT update	(	World &	world,
		int	ik,
		const vector_complex_function_3d &	psi,
		vector_complex_function_3d &	vpsi,
		const Vector< double, 3 > &	kpt,
		const real_function_3d &	v,
		const tensor_real &	e
	)

References KPeriodicBSHOperator::apply(), e(), madness::gaxpy(), kx, ky, kz, L, psi(), madness::World::rank(), madness::scale(), shift, madness::sub(), and madness::truncate().

Referenced by main().

Variable Documentation

aobasis

AtomicBasisSet aobasis

static

Referenced by MiniDFT::doit(), madness::Nemo::localize(), main(), MiniDFT::makeao(), makeao(), makeao_slow(), MolecularGuessDensityFunctor::operator()(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), and madness::MolecularOrbitals< T, NDIM >::save_restartaodata().

kwavelet

const double kwavelet = 14

static

Referenced by main().

L

const double L = 10.6591

static

Referenced by KPeriodicBSHOperator::apply(), apply_periodic_bsh(), initial_guess(), main(), makeao(), MolecularGuessDensityFunctor::operator()(), AtomicBasisFunctor< Q >::operator()(), and update().

maxR

const int maxR = 3

static

Referenced by madness::apply(), makeao(), MolecularGuessDensityFunctor::operator()(), AtomicBasisFunctor< Q >::operator()(), and NuclearDensityFunctor::operator()().

molecule

Molecule molecule

static

Referenced by GaussianNucleusFunctor::GaussianNucleusFunctor(), madness::Nuclear< T, NDIM >::Nuclear(), NuclearVector::NuclearVector(), madness::PNOParameters::PNOParameters(), madness::AtomicBasisSet::atoms_to_bfn(), madness::AtomicBasisSet::basisfn_to_atom(), compute_frequencies(), madness::NemoBase::compute_gradient(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij_fast(), madness::MolecularOptimizer::compute_reduced_mass(), compute_reduced_mass(), madness::create_nuclear_correlation_factor(), madness::cubefile_header(), dipole_generator(), madness::do_response_orbital_vtk_plots(), madness::do_vtk_plots(), MiniDFT::doit(), madness::MolecularEnergy::energy_and_gradient(), madness::AtomicBasisSet::eval(), madness::AtomicBasisSet::eval_guess_density(), madness::AtomicBasisSet::get_aeps(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::AtomicBasisSet::get_avec(), madness::ACParameters< NDIM >::initialize(), initialize_calc_params(), madness::MolecularOrbitals< T, NDIM >::load_mos(), main(), madness::make_atom_vec(), MiniDFT::makeao(), makeao(), makeao_slow(), madness::AtomicBasisSet::nbf(), nuclear_generator(), MolecularGuessDensityFunctor::operator()(), madness::atomic_attraction::operator()(), madness::MP3::MacroTaskMP3::operator()(), NuclearDensityFunctor::operator()(), madness::SCF::output_calc_info_schema(), madness::TDHF::plot(), madness::AtomicBasisSet::print(), madness::AtomicBasisSet::print_anal(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), madness::MolecularOrbitals< T, NDIM >::save_restartdata(), madness::PNOParameters::set_derived_values(), madness::CalculationParameters::set_derived_values(), madness::ResponseParameters::set_derived_values(), madness::AtomicBasisSet::shells_to_bfn(), madness::atomic_attraction::special_points(), and madness::write_molecules_to_file().

sss

double sss

static

subspace

Subspace* subspace

static

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

thresh

const double thresh = 1e-5

static

Referenced by diag_and_transform(), fixphases(), initial_guess(), main(), make_bsh_operators(), make_coulomb_potential(), and orth().

truncate_mode

const int truncate_mode = 0

static

Referenced by main().

ttt

double ttt

static

twopi

const double twopi = 2.0*constants::pi

static

Referenced by main().