fcwf.cc File Reference

#include "fcwf.h"

Include dependency graph for fcwf.cc:

Functions
Fcwf	apply (World &world, complex_derivative_3d &D, 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)
Fcwf	mul_sparse (const Fcwf &psi, const madness::complex_function_3d &phi, double tol)
Fcwf	mul_sparse (const Fcwf &psi, const madness::real_function_3d &phi, double tol)
Fcwf	mul_sparse (const madness::complex_function_3d &phi, const Fcwf &psi, double tol)
Fcwf	mul_sparse (const madness::real_function_3d &phi, const Fcwf &psi, double tol)
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 &	D,
		const Fcwf &	psi )

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

apply() [2/2]

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

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

Referenced by madness::SCF::apply_bsh_macrotask(), madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::compute_diagonal_batch_in_symmetric_matrix(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), main(), madness::LRFunctorF12< T, NDIM, LDIM >::MacroTaskLRFInner::operator()(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeRow::row(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeRow::row_fetch_compute().

copy()

Fcwf copy

(

Fcwf

psi

)

References MADNESS_ASSERT, and psi().

Referenced by F::F(), F::F(), Fcwf::Fcwf(), madness::FunctionCommonData< T, NDIM >::_init_twoscale(), apply(), apply(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::DFT< T, NDIM >::calculate_tot_xc_energy(), madness::FunctionImpl< T, NDIM >::compress_op(), dft_xc_lda_ene(), dft_xc_lda_V(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::diagnose_error(), madness::inner(), inner_func(), main(), madness::FunctionImpl< T, NDIM >::make_redundant_op(), madness::FunctionImpl< T, NDIM >::multiply(), madness::LRFunctorF12< T, NDIM, LDIM >::MacroTaskLRFInner::operator()(), Fcwf::operator+(), madness::LowRankFunction< T, NDIM, LDIM >::operator+(), Fcwf::operator+=(), madness::LowRankFunction< T, NDIM, LDIM >::operator+=(), Fcwf::operator-(), madness::LowRankFunction< T, NDIM, LDIM >::operator-(), Fcwf::operator-=(), madness::LowRankFunction< T, NDIM, LDIM >::operator-=(), F::operator=(), madness::FunctionImpl< T, NDIM >::project_refine_op(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_stable(), slymer::NWChem_Interface::read_movecs(), madness::FunctionImpl< T, NDIM >::reconstruct_op(), madness::FunctionImpl< T, NDIM >::refine_to_common_level(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeRow::row_fetch_compute(), madness::LowRankFunction< T, NDIM, LDIM >::rr_cholesky_matrix_and_reorder(), AtomicBasis::set_guess_info(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::store_batches(), madness::FunctionImpl< T, NDIM >::sum_down_spawn(), madness::FunctionImpl< T, NDIM >::tnorm(), madness::FunctionImpl< T, NDIM >::tnorm(), and madness::FunctionImpl< T, NDIM >::truncate_reconstructed_op().

inner() [1/2]

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

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

Referenced by madness::DFT< T, NDIM >::calculate_ke_sp(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::PotentialManager::core_projection(), madness::PotentialManager::core_projector_derivative(), gaussians::g05(), gaussians::g10(), gaussians::g20(), gaussians::g30(), gaussians::g40(), gaussians::g50(), inner(), madness::inner(), madness::inner(), madness::LRFunctorBase< T, NDIM, LDIM >::inner(), kinetic_energy_matrix_slow(), madness::LowRankFunction< T, NDIM, LDIM >::l2error(), madness::LowRankFunction< T, NDIM, LDIM >::optimize(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_from_Y_stable(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_stable(), madness::LowRankFunction< T, NDIM, LDIM >::remove_linear_dependencies(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().

inner() [2/2]

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

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

inner_func()

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

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

matrix_inner()

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

References a, b, m, and matrix_inner().

Referenced by madness::inner(), madness::inner(), madness::inner(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), madness::LowRankFunction< T, NDIM, LDIM >::l2error(), matrix_inner(), madness::LowRankFunction< T, NDIM, LDIM >::norm2(), madness::LowRankFunction< T, NDIM, LDIM >::orthonormalize(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_from_Y_stable(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_stable(), and madness::LowRankFunction< T, NDIM, LDIM >::remove_linear_dependencies().

mul_sparse() [1/4]

Fcwf mul_sparse	(	const Fcwf &	psi,
		const madness::complex_function_3d &	phi,
		double	tol )

References psi().

mul_sparse() [2/4]

Fcwf mul_sparse	(	const Fcwf &	psi,
		const madness::real_function_3d &	phi,
		double	tol )

References psi().

Referenced by madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::compute_diagonal_batch_in_symmetric_matrix(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeRow::row(), and madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeRow::row_fetch_compute().

mul_sparse() [3/4]

Fcwf mul_sparse	(	const madness::complex_function_3d &	phi,
		const Fcwf &	psi,
		double	tol )

References psi().

mul_sparse() [4/4]

Fcwf mul_sparse	(	const madness::real_function_3d &	phi,
		const Fcwf &	psi,
		double	tol )

References psi().

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, MADNESS_ASSERT, and transform().

Referenced by madness::FunctionImpl< T, NDIM >::filter(), madness::inner(), madness::inner(), main(), madness::FunctionImpl< T, NDIM >::parent_to_child(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_from_Y_stable(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::project_stable(), madness::LowRankFunction< T, NDIM, LDIM >::remove_linear_dependencies(), transform(), transform3d(), and madness::FunctionImpl< T, NDIM >::unfilter().