fcwf.h File Reference

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <vector>
#include <math.h>
#include <complex>

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Classes
class	Fcwf
class	Fcwf_vector_allocator

Functions
Fcwf	apply (World &world, complex_derivative_3d &op, const Fcwf &psi)
Fcwf	apply (World &world, real_convolution_3d &op, const Fcwf &psi)
Fcwf	copy (Fcwf psi)
std::complex< double >	inner (const Fcwf &psi, const Fcwf &phi)
std::complex< double >	inner (std::vector< Fcwf > &a, std::vector< Fcwf > &b)
complex_function_3d	inner_func (World &world, Fcwf &psi, Fcwf &phi)
Tensor< std::complex< double > >	matrix_inner (World &world, std::vector< Fcwf > &a, std::vector< Fcwf > &b)
std::vector< Fcwf >	operator* (const std::vector< Fcwf > &psis, std::complex< double > a)
std::vector< Fcwf >	operator* (std::complex< double > a, const std::vector< Fcwf > &psis)
void	operator+= (std::vector< Fcwf > &phi, const std::vector< Fcwf > &psi)
std::vector< Fcwf >	operator- (const std::vector< Fcwf > &phi, const std::vector< Fcwf > &psi)
real_function_3d	squaremod (Fcwf &psi)
real_function_3d	squaremod_large (Fcwf &psi)
real_function_3d	squaremod_small (Fcwf &psi)
std::vector< Fcwf >	transform (World &world, std::vector< Fcwf > &a, Tensor< std::complex< double >> U)

Function Documentation

apply() [1/2]

Fcwf apply	(	World &	world,
		complex_derivative_3d &	op,
		const Fcwf &	psi
	)

References Fcwf::apply(), madness::copy(), and psi().

apply() [2/2]

Fcwf apply	(	World &	world,
		real_convolution_3d &	op,
		const Fcwf &	psi
	)

References Fcwf::apply(), madness::copy(), op(), and psi().

Referenced by apply_BSH(), apply_BSH_new(), apply_T(), DF::diagonalize(), DF::exchange(), DF::iterate(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), madness::Cloud::load_tuple(), molresponseExchange(), madness::MacroTask< taskT >::MacroTaskInternal::run(), DF::solve_occupied(), madness::Cloud::store_tuple(), and T().

copy()

Fcwf copy

(

Fcwf

psi

)

References psi().

Referenced by madness::Vector< T, N >::Vector(), madness::Batch_1D::copy_batch(), madness::Znemo::custom_guess(), dft_xc_lda_ene(), dft_xc_lda_V(), DF::diagonalize(), ground_exchange(), madness::LRFunctorF12< T, NDIM, LDIM >::inner(), madness::Batch_1D::insert_batch(), molresponseExchange(), madness::Vector< T, N >::operator=(), madness::XCOperator< T, NDIM >::prep_xc_args(), madness::print_meminfo(), slymer::NWChem_Interface::read_movecs(), AtomicBasis::set_guess_info(), madness::PNO::t_solve(), madness::to_flattened_vector(), madness::to_X_space(), and vector_to_PQ().

inner() [1/2]

std::complex<double> inner	(	const Fcwf &	psi,
		const Fcwf &	phi
	)

References Fcwf::getinitialize(), MADNESS_ASSERT, and psi().

Referenced by madness::NemoBase::compute_gradient(), DF::diagonalize(), DF::iterate(), kinetic_energy_matrix_slow(), madness::Q3(), and DF::rele().

inner() [2/2]

std::complex<double> inner	(	std::vector< Fcwf > &	a,
		std::vector< Fcwf > &	b
	)

References a, b, madness::inner(), and MADNESS_ASSERT.

inner_func()

complex_function_3d inner_func	(	World &	world,
		Fcwf &	psi,
		Fcwf &	phi
	)

References a, b, c, madness::conj(), madness::copy(), Fcwf::getinitialize(), MADNESS_ASSERT, madness::mul(), psi(), and madness::sum().

matrix_inner()

Tensor<std::complex<double> > matrix_inner	(	World &	world,
		std::vector< Fcwf > &	a,
		std::vector< Fcwf > &	b
	)

References a, b, and m.

Referenced by DF::diagonalize(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), and DF::orthogonalize_inplace().

operator*() [1/2]

std::vector<Fcwf> operator*	(	const std::vector< Fcwf > &	psis,
		std::complex< double >	a
	)

References a.

operator*() [2/2]

std::vector<Fcwf> operator*	(	std::complex< double >	a,
		const std::vector< Fcwf > &	psis
	)

References a.

operator+=()

void operator+=	(	std::vector< Fcwf > &	phi,
		const std::vector< Fcwf > &	psi
	)

References MADNESS_ASSERT, and psi().

operator-()

std::vector<Fcwf> operator-	(	const std::vector< Fcwf > &	phi,
		const std::vector< Fcwf > &	psi
	)

References MADNESS_ASSERT, and psi().

squaremod()

real_function_3d squaremod

(

Fcwf &

psi

)

References madness::abssq(), MADNESS_ASSERT, psi(), and madness::Function< T, NDIM >::scale().

Referenced by DF::diagonalize(), DF::iterate(), DF::make_density_lineplots(), and DF::solve_occupied().

squaremod_large()

real_function_3d squaremod_large

(

Fcwf &

psi

)

References madness::abssq(), MADNESS_ASSERT, and psi().

Referenced by DF::make_component_lineplots(), and DF::make_component_logplots().

squaremod_small()

real_function_3d squaremod_small

(

Fcwf &

psi

)

References madness::abssq(), MADNESS_ASSERT, psi(), and madness::scale().

Referenced by DF::make_component_lineplots(), and DF::make_component_logplots().

transform()

std::vector<Fcwf> transform	(	World &	world,
		std::vector< Fcwf > &	a,
		Tensor< std::complex< double >>	U
	)

References a, k, m, and MADNESS_ASSERT.

Referenced by madness::projector_irrep::projector_irrep(), apply_BSH(), madness::response_space::copy(), madness::archive::default_serialize(), DF::diagonalize(), madness::F12Parameters::energytype(), madness::QCCalculationParametersBase::fromstring(), madness::projector_irrep::get_table(), madness::XCfunctional::initialize(), madness::ACParameters< NDIM >::initialize(), main(), madness::operator>>(), DF::orthogonalize_inplace(), madness::PNOParameters::partial_wave(), madness::QCCalculationParametersBase::read_internal(), madness::projector_irrep::set_irrep(), TEST_CASE(), madness::to_conjugate_X_space(), madness::commandlineparser::tolower(), madness::QCCalculationParametersBase::tostring(), madness::Znemo::potentials::transform(), and transform3d().