mpqc::lcao::detail Namespace Reference

Classes
struct	AttributeTag
class	EROrbitalSpreadMinimizer
	finds a stationary point of the Edmiston-Ruedenberg objective function More...
class	FBOrbitalSpreadMinimizer
	finds a stationary point of the Foster-Boys objective function More...
struct	Mp2Amp
struct	Mp2Energy
struct	OrbitalSpreadMinimizer
	Abstract orbital spread minimizer. More...
class	PMOrbitalSpreadMinimizer
	finds a stationary point of the Pipek-Mezey objective function More...
struct	ScfCorrection

Typedefs
using	CanonicalAttributeTag = AttributeTag< 0 >
using	PopulatedAttributeTag = AttributeTag< 1 >

Functions
bool	if_all_lcao (const Formula &formula)
	check if all index in formula are in LCAO More...
bool	if_all_ao (const Formula &formula)
	check if all index in formula are in AO More...
template<typename Array >
Formula	lcao_to_ao (const Formula &formula, const OrbitalSpaceRegistry< Array > &orbital_registry)
std::shared_ptr< const gaussian::Basis >	by_center_basis (gaussian::Basis const &in)
void	print_shape (TA::Tensor< float > const &t, std::string const &file_name)
TA::TiledRange	cadf_trange (gaussian::Basis const &obs_by_atom, gaussian::Basis const &dfbs_by_atom)
TA::TiledRange	cadf_trange (gaussian::Basis const &bs0_by_atom, gaussian::Basis const &bs1_by_atom, gaussian::Basis const &dfbs_by_atom)
TA::SparseShape< float >	cadf_shape (madness::World &world, TA::TiledRange const &trange)
std::shared_ptr< gaussian::SchwarzScreen >	cadf_by_atom_screener (madness::World &world, gaussian::Basis const &obs, gaussian::Basis const &dfbs, double threshold)
	Function to compute the by atom (Schwarz) screener for CADF ERI3 (X | μ ν) More...
std::shared_ptr< gaussian::SchwarzScreen >	cadf_by_atom_screener (madness::World &world, gaussian::Basis const &bs0, gaussian::Basis const &bs1, gaussian::Basis const &dfbs, double threshold)
	Function to compute the by atom (Schwarz) screener for CADF ERI3 (X | μ ν) when μ and ν are different basis sets. More...
template<typename DistArray >
TA::SparseShape< float >	cadf_shape_cluster (DistArray const &C_atom, TA::TiledRange const &trange, std::unordered_map< int64_t, std::vector< int64_t >> &c2a)
template<typename Array , typename DirectArray >
Array	cadf_by_atom_array (Array const &, DirectArray const &, TA::TiledRange const &)
template<typename Array , typename MArray , typename DirectArray >
Array	cadf_by_atom_array (MArray &&M, DirectArray const &eri3, TA::TiledRange const &trange, size_t const &natoms_per_uc, Vector3i const &lattice_range0=Vector3i({0, 0, 0}), Vector3i const &lattice_range1=Vector3i({0, 0, 0}), Vector3i const &lattice_range_df=Vector3i({0, 0, 0}), Vector3i const &lattice_center0=Vector3i({0, 0, 0}), Vector3i const &lattice_center1=Vector3i({0, 0, 0}), Vector3i const &lattice_center_df=Vector3i({0, 0, 0}))
	This computes the CADF coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations in a by-atom fashion. More...
template<typename DistArray >
DistArray	cadf_by_atom_coeffs (madness::World &world, gaussian::Basis const &by_cluster_obs, gaussian::Basis const &by_cluster_dfbs)
template<typename DistArray , typename MDistArray >
DistArray	cadf_by_atom_coeffs (MDistArray &&M, gaussian::Basis const &by_cluster_bs0, gaussian::Basis const &by_cluster_bs1, gaussian::Basis const &by_cluster_dfbs, size_t const &natoms_per_uc, Vector3i const &lattice_range0=Vector3i({0, 0, 0}), Vector3i const &lattice_range1=Vector3i({0, 0, 0}), Vector3i const &lattice_range_df=Vector3i({0, 0, 0}), Vector3i const &lattice_center0=Vector3i({0, 0, 0}), Vector3i const &lattice_center1=Vector3i({0, 0, 0}), Vector3i const &lattice_center_df=Vector3i({0, 0, 0}))
	This computes the CADF coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations in a by-atom fashion. More...
template<typename Array >
Array	reblock_atom_to_clusters (Array const &C_atom, gaussian::Basis const &obs, gaussian::Basis const &dfbs)
	Function to convert a by-atom array C(X, μ, ν) to a by-cluster array. More...
template<typename Array >
Array	reblock_atom_to_clusters (Array const &C_atom, gaussian::Basis const &bs0, gaussian::Basis const &bs1, gaussian::Basis const &dfbs)
	Function to convert a by-atom array C(X, μ, ν) to a by-cluster array when μ and ν are different basis sets. More...
template<typename CTile , typename ERI3Tile , typename MTile >
void	create_ii_tile (TA::DistArray< CTile, TA::SparsePolicy > *C, ERI3Tile const direct_eri3_iii, MTile M_tile, unsigned long ord)
template<typename CTile , typename ERI3Tile , typename MTile >
void	create_ij_tile (TA::DistArray< CTile, TA::SparsePolicy > *C, ERI3Tile direct_eri3_iij, ERI3Tile direct_eri3_jij, MTile M_ii, MTile M_tile_ij, MTile M_jj, unsigned long ord_iij, unsigned long ord_jij)
template<typename Tile , typename DirectTile , typename MTile >
void	create_ii_tile (TA::DistArray< Tile, TA::SparsePolicy > *C, DirectTile eri3_iii, MTile M_ii, unsigned long ord)
template<typename Tile , typename DirectTile , typename MTile >
void	create_ij_tile (TA::DistArray< Tile, TA::SparsePolicy > *C, DirectTile direct_eri3_iij, DirectTile direct_eri3_jij, MTile M_ii, MTile M_ij, MTile M_jj, unsigned long ord_iij, unsigned long ord_jij)
template<typename DistArray >
DistArray	reblock_atom_to_clusters (DistArray const &C_atom, gaussian::Basis const &obs, gaussian::Basis const &dfbs)
template<typename DistArray >
DistArray	reblock_atom_to_clusters (DistArray const &C_atom, gaussian::Basis const &bs0, gaussian::Basis const &bs1, gaussian::Basis const &dfbs)
template<typename Tile , typename Policy >
std::shared_ptr<::mpqc::utility::TRange1Engine >	closed_shell_dual_basis_mo_build_steele (lcao::LCAOFactory< Tile, Policy > &lcao_factory, Eigen::VectorXd &ens, const Molecule &mols, bool frozen_core, std::size_t occ_blocksize, std::size_t vir_blocksize)
template<typename Tile , typename Policy >
std::shared_ptr<::mpqc::utility::TRange1Engine >	closed_shell_dual_basis_mo_build_steele (LCAOFactory< Tile, Policy > &lcao_factory, Eigen::VectorXd &ens, std::size_t nocc, const Molecule &mols, bool frozen_core, std::size_t occ_blocksize, std::size_t vir_blocksize)
template<typename Tile , typename Policy >
void	d_abij_inplace (TA::Array< double, 4, Tile, Policy > &abij, const EigenVector< typename Tile::numeric_type > &ens, std::size_t n_occ, std::size_t n_frozen, typename Tile::numeric_type shift=0.0)
template<typename Tile , typename Policy , typename EigenVectorX = Eigen::Matrix<typename Tile::element_type, Eigen::Dynamic, 1>>
TA::DistArray< Tile, Policy >	d_abcijk (TA::DistArray< Tile, Policy > &abcijk, const EigenVectorX &ens, std::size_t n_occ, std::size_t n_frozen)
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	d_abij (const TA::DistArray< Tile, Policy > &abij, const EigenVector< typename Tile::numeric_type > &ens, std::size_t n_occ, std::size_t n_frozen, typename Tile::numeric_type shift=0.0)
template<typename Tile , typename Policy >
TA::DistArray< Tile, typename std::enable_if< std::is_same< Policy, TA::SparsePolicy >::value, TA::SparsePolicy >::type >	create_d_ai (madness::World &world, const TA::TiledRange &trange, const EigenVector< typename Tile::numeric_type > ens, std::size_t n_occ, std::size_t n_frozen)
template<typename Tile , typename Policy >
TA::DistArray< Tile, typename std::enable_if< std::is_same< Policy, TA::DensePolicy >::value, TA::DensePolicy >::type >	create_d_ai (madness::World &world, const TA::TiledRange &trange, const Eigen::VectorXd &ens, std::size_t n_occ, std::size_t n_frozen)
template<typename Tile , typename Policy >
double	evaluate_energy (lcao::LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, std::shared_ptr< Eigen::VectorXd > orbital_energy, const TA::DistArray< Tile, Policy > &U, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, int num_laplace_points, bool cluster_coeffs)
template<typename Tile , typename Policy >
double	compute_mp2 (LCAOFactory< Tile, Policy > &lcao_factory, const std::shared_ptr< const Eigen::VectorXd > &orbital_energy, const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &tr1_engine, bool df)
template<typename Tile , typename Policy >
double	compute_mp2_coarse_grained (LCAOFactory< Tile, Policy > &lcao_factory, const std::shared_ptr< const Eigen::VectorXd > &orbital_energy, const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &tr1_engine, bool df)
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_mp2_t2 (LCAOFactoryBase< Tile, Policy > &lcao_factory, const std::shared_ptr< const Eigen::VectorXd > &orbital_energy, const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &trange1_engine, bool df)
	compute MP1 T2 amplitudes More...
void	print_ccsd (int iter, double dE, double error, double error_r1, double error_r2, double E1, double time)
	print out details of CCSD iterations More...
template<typename Mat >
double	fb_objective_function (const std::array< Mat, 3 > &xyz, int spread_exponent)
	Foster-Boys maximizes this function. More...
std::vector< int >	atom_to_ao (std::vector< Atom > const &atoms, std::vector< gaussian::Shell > const &shells)
template<typename Mat >
double	pm_objective_function (const Mat &Cm_prime, const Mat &Cm_double_prime, size_t natoms, const std::vector< int > &atom_to_bf_ranges, int spread_exponent)
	Pipek-Mezey maximizes this function. More...
double	compute_jacobi_angle (double Aij, double Bij, double epsilon)
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	to_spincase (const TA::DistArrayVector< Tile, Policy > &arrayvec, SpinCase1 spin)

Typedef Documentation

CanonicalAttributeTag

using mpqc::lcao::detail::CanonicalAttributeTag = typedef AttributeTag<0>

PopulatedAttributeTag

using mpqc::lcao::detail::PopulatedAttributeTag = typedef AttributeTag<1>

Function Documentation

atom_to_ao()

std::vector<int> mpqc::lcao::detail::atom_to_ao	(	std::vector< Atom > const &	atoms,
		std::vector< gaussian::Shell > const &	shells
	)

by_center_basis()

std::shared_ptr< const gaussian::Basis > mpqc::lcao::detail::by_center_basis

(

gaussian::Basis const &

in

)

cadf_by_atom_array() [1/2]

template<typename Array , typename DirectArray >

Array mpqc::lcao::detail::cadf_by_atom_array	(	Array const &	M,
		DirectArray const &	eri3,
		TA::TiledRange const &	trange
	)

cadf_by_atom_array() [2/2]

template<typename Array , typename MArray , typename DirectArray >

Array mpqc::lcao::detail::cadf_by_atom_array	(	MArray &&	M,
		DirectArray const &	eri3,
		TA::TiledRange const &	trange,
		size_t const &	natoms_per_uc,
		Vector3i const &	lattice_range0 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_range1 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_range_df = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center0 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center1 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center_df = Vector3i({0, 0,                                                                       0})
	)

This computes the CADF coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations in a by-atom fashion.

Template Parameters

Array	the type of result DistArray type (a conventional DistArray)
MArray	the type of M (a conventional or direct DistArray)
DirectArray	the type of eri3 (a direct DistArray)

Parameters

M	2-e 2-center integrals
eri3	2-e 3-center integrals
trange	tile range of the CADF coefficients
natoms_per_uc	number of atoms in a unit cell
lattice_range0	lattice range of index μ
lattice_range1	lattice range of index ν
lattice_range_df	lattice range of index Χ
lattice_center0	origin of the lattice range of index μ
lattice_center1	origin of the lattice range of index ν
lattice_center_df	origin of the lattice range of index X

Returns

the by-atom CADF coefficients

cadf_by_atom_coeffs() [1/2]

template<typename DistArray >

DistArray mpqc::lcao::detail::cadf_by_atom_coeffs	(	madness::World &	world,
		gaussian::Basis const &	by_cluster_obs,
		gaussian::Basis const &	by_cluster_dfbs
	)

cadf_by_atom_coeffs() [2/2]

template<typename DistArray , typename MDistArray >

DistArray mpqc::lcao::detail::cadf_by_atom_coeffs	(	MDistArray &&	M,
		gaussian::Basis const &	by_cluster_bs0,
		gaussian::Basis const &	by_cluster_bs1,
		gaussian::Basis const &	by_cluster_dfbs,
		size_t const &	natoms_per_uc,
		Vector3i const &	lattice_range0 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_range1 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_range_df = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center0 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center1 = Vector3i({0, 0, 0}),
		Vector3i const &	lattice_center_df = Vector3i({0, 0, 0})
	)

This computes the CADF coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations in a by-atom fashion.

Note that this function simply constructs a direct array for 3-center ERIs and passes it to the cadf_by_atom_array function along with 2-e 2-center integrals, by-atom trange of the CADF coefficients, and lattice range information.

Parameters

M	2-e 2-center integrals
by_cluster_bs0	by-cluster basis for index μ
by_cluster_bs1	by-cluster basis for index ν
by_cluster_dfbs	by-cluster basis for index Χ
natoms_per_uc	number of atoms in a unit cell
lattice_range0	lattice range of index μ
lattice_range1	lattice range of index ν
lattice_range_df	lattice range of index Χ
lattice_center0	origin of the lattice range of index μ
lattice_center1	origin of the lattice range of index ν
lattice_center_df	origin of the lattice range of index X

Returns

the by-atom CADF coefficients

cadf_by_atom_screener() [1/2]

std::shared_ptr< gaussian::SchwarzScreen > mpqc::lcao::detail::cadf_by_atom_screener	(	madness::World &	world,
		gaussian::Basis const &	bs0,
		gaussian::Basis const &	bs1,
		gaussian::Basis const &	dfbs,
		double	threshold
	)

Function to compute the by atom (Schwarz) screener for CADF ERI3 (X | μ ν) when μ and ν are different basis sets.

Parameters

world	is a reference to the madness world
bs0	basis for index μ
bs1	basis for index ν
dfbs	basis for index X
threshold	gives the threshold for Schwarz screening

Returns

a shared pointer to the Schwarz screener

cadf_by_atom_screener() [2/2]

std::shared_ptr< gaussian::SchwarzScreen > mpqc::lcao::detail::cadf_by_atom_screener	(	madness::World &	world,
		gaussian::Basis const &	obs,
		gaussian::Basis const &	dfbs,
		double	threshold
	)

Function to compute the by atom (Schwarz) screener for CADF ERI3 (X | μ ν)

Parameters

world	is a reference to the madness world
obs	basis for indices μ and ν
dfbs	basis for index X
threshold	gives the threshold for Schwarz screening

Returns

a shared pointer to the Schwarz screener

cadf_shape()

TA::SparseShape< float > mpqc::lcao::detail::cadf_shape	(	madness::World &	world,
		TA::TiledRange const &	trange
	)

cadf_shape_cluster()

template<typename DistArray >

TA::SparseShape<float> mpqc::lcao::detail::cadf_shape_cluster	(	DistArray const &	C_atom,
		TA::TiledRange const &	trange,
		std::unordered_map< int64_t, std::vector< int64_t >> &	c2a
	)

cadf_trange() [1/2]

TA::TiledRange mpqc::lcao::detail::cadf_trange	(	gaussian::Basis const &	bs0_by_atom,
		gaussian::Basis const &	bs1_by_atom,
		gaussian::Basis const &	dfbs_by_atom
	)

cadf_trange() [2/2]

TA::TiledRange mpqc::lcao::detail::cadf_trange	(	gaussian::Basis const &	obs_by_atom,
		gaussian::Basis const &	dfbs_by_atom
	)

closed_shell_dual_basis_mo_build_steele() [1/2]

template<typename Tile , typename Policy >

std::shared_ptr<::mpqc::utility::TRange1Engine> mpqc::lcao::detail::closed_shell_dual_basis_mo_build_steele	(	lcao::LCAOFactory< Tile, Policy > &	lcao_factory,
		Eigen::VectorXd &	ens,
		const Molecule &	mols,
		bool	frozen_core,
		std::size_t	occ_blocksize,
		std::size_t	vir_blocksize
	)

closed_shell_dual_basis_mo_build_steele() [2/2]

template<typename Tile , typename Policy >

std::shared_ptr<::mpqc::utility::TRange1Engine> mpqc::lcao::detail::closed_shell_dual_basis_mo_build_steele	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		Eigen::VectorXd &	ens,
		std::size_t	nocc,
		const Molecule &	mols,
		bool	frozen_core,
		std::size_t	occ_blocksize,
		std::size_t	vir_blocksize
	)

compute_jacobi_angle()

double mpqc::lcao::detail::compute_jacobi_angle ( double  Aij, double  Bij, double  epsilon  )

inline

compute_mp2()

template<typename Tile , typename Policy >

double mpqc::lcao::detail::compute_mp2	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const std::shared_ptr< const Eigen::VectorXd > &	orbital_energy,
		const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &	tr1_engine,
		bool	df
	)

compute_mp2_coarse_grained()

template<typename Tile , typename Policy >

double mpqc::lcao::detail::compute_mp2_coarse_grained	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const std::shared_ptr< const Eigen::VectorXd > &	orbital_energy,
		const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &	tr1_engine,
		bool	df
	)

compute_mp2_t2()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::detail::compute_mp2_t2	(	LCAOFactoryBase< Tile, Policy > &	lcao_factory,
		const std::shared_ptr< const Eigen::VectorXd > &	orbital_energy,
		const std::shared_ptr< const ::mpqc::utility::TRange1Engine > &	trange1_engine,
		bool	df
	)

compute MP1 T2 amplitudes

create_d_ai() [1/2]

template<typename Tile , typename Policy >

TA::DistArray< Tile, typename std::enable_if<std::is_same<Policy, TA::DensePolicy>::value, TA::DensePolicy>::type> mpqc::lcao::detail::create_d_ai	(	madness::World &	world,
		const TA::TiledRange &	trange,
		const Eigen::VectorXd &	ens,
		std::size_t	n_occ,
		std::size_t	n_frozen
	)

create_d_ai() [2/2]

template<typename Tile , typename Policy >

TA::DistArray< Tile, typename std::enable_if<std::is_same<Policy, TA::SparsePolicy>::value, TA::SparsePolicy>::type> mpqc::lcao::detail::create_d_ai	(	madness::World &	world,
		const TA::TiledRange &	trange,
		const EigenVector< typename Tile::numeric_type >	ens,
		std::size_t	n_occ,
		std::size_t	n_frozen
	)

create_ii_tile() [1/2]

template<typename CTile , typename ERI3Tile , typename MTile >

void mpqc::lcao::detail::create_ii_tile	(	TA::DistArray< CTile, TA::SparsePolicy > *	C,
		ERI3Tile const	direct_eri3_iii,
		MTile	M_tile,
		unsigned long	ord
	)

create_ii_tile() [2/2]

template<typename Tile , typename DirectTile , typename MTile >

void mpqc::lcao::detail::create_ii_tile	(	TA::DistArray< Tile, TA::SparsePolicy > *	C,
		DirectTile	eri3_iii,
		MTile	M_ii,
		unsigned long	ord
	)

create_ij_tile() [1/2]

template<typename CTile , typename ERI3Tile , typename MTile >

void mpqc::lcao::detail::create_ij_tile	(	TA::DistArray< CTile, TA::SparsePolicy > *	C,
		ERI3Tile	direct_eri3_iij,
		ERI3Tile	direct_eri3_jij,
		MTile	M_ii,
		MTile	M_tile_ij,
		MTile	M_jj,
		unsigned long	ord_iij,
		unsigned long	ord_jij
	)

create_ij_tile() [2/2]

template<typename Tile , typename DirectTile , typename MTile >

void mpqc::lcao::detail::create_ij_tile	(	TA::DistArray< Tile, TA::SparsePolicy > *	C,
		DirectTile	direct_eri3_iij,
		DirectTile	direct_eri3_jij,
		MTile	M_ii,
		MTile	M_ij,
		MTile	M_jj,
		unsigned long	ord_iij,
		unsigned long	ord_jij
	)

d_abcijk()

template<typename Tile , typename Policy , typename EigenVectorX = Eigen::Matrix<typename Tile::element_type, Eigen::Dynamic, 1>>

TA::DistArray<Tile, Policy> mpqc::lcao::detail::d_abcijk	(	TA::DistArray< Tile, Policy > &	abcijk,
		const EigenVectorX &	ens,
		std::size_t	n_occ,
		std::size_t	n_frozen
	)

d_abij()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::detail::d_abij	(	const TA::DistArray< Tile, Policy > &	abij,
		const EigenVector< typename Tile::numeric_type > &	ens,
		std::size_t	n_occ,
		std::size_t	n_frozen,
		typename Tile::numeric_type	shift = 0.0
	)

d_abij_inplace()

template<typename Tile , typename Policy >

void mpqc::lcao::detail::d_abij_inplace	(	TA::Array< double, 4, Tile, Policy > &	abij,
		const EigenVector< typename Tile::numeric_type > &	ens,
		std::size_t	n_occ,
		std::size_t	n_frozen,
		typename Tile::numeric_type	shift = 0.0
	)

evaluate_energy()

template<typename Tile , typename Policy >

double mpqc::lcao::detail::evaluate_energy	(	lcao::LCAOFactory< Tile, Policy > &	lcao_factory,
		gaussian::AOFactory< Tile, Policy > &	ao_factory,
		std::shared_ptr< Eigen::VectorXd >	orbital_energy,
		const TA::DistArray< Tile, Policy > &	U,
		std::shared_ptr< OrbitalLocalizer< Tile, Policy >>	localizer,
		int	num_laplace_points,
		bool	cluster_coeffs
	)

fb_objective_function()

template<typename Mat >

double mpqc::lcao::detail::fb_objective_function	(	const std::array< Mat, 3 > &	xyz,
		int	spread_exponent
	)

Foster-Boys maximizes this function.

if_all_ao()

bool mpqc::lcao::detail::if_all_ao

(

const Formula &

formula

)

check if all index in formula are in AO

if_all_lcao()

bool mpqc::lcao::detail::if_all_lcao

(

const Formula &

formula

)

check if all index in formula are in LCAO

lcao_to_ao()

template<typename Array >

Formula mpqc::lcao::detail::lcao_to_ao	(	const Formula &	formula,
		const OrbitalSpaceRegistry< Array > &	orbital_registry
	)

find the corresponding AO formula, if index is already AO, it will be ignored

pm_objective_function()

template<typename Mat >

double mpqc::lcao::detail::pm_objective_function	(	const Mat &	Cm_prime,
		const Mat &	Cm_double_prime,
		size_t	natoms,
		const std::vector< int > &	atom_to_bf_ranges,
		int	spread_exponent
	)

Pipek-Mezey maximizes this function.

print_ccsd()

void mpqc::lcao::detail::print_ccsd ( int  iter, double  dE, double  error, double  error_r1, double  error_r2, double  E1, double  time  )

inline

print out details of CCSD iterations

print_shape()

void mpqc::lcao::detail::print_shape	(	TA::Tensor< float > const &	t,
		std::string const &	file_name
	)

reblock_atom_to_clusters() [1/4]

template<typename Array >

Array mpqc::lcao::detail::reblock_atom_to_clusters	(	Array const &	C_atom,
		gaussian::Basis const &	bs0,
		gaussian::Basis const &	bs1,
		gaussian::Basis const &	dfbs
	)

Function to convert a by-atom array C(X, μ, ν) to a by-cluster array when μ and ν are different basis sets.

Parameters

C_atom	by-atom array
bs0	basis for index μ
bs1	basis for index ν
dfbs	basis for index X

Returns

by-cluster array

reblock_atom_to_clusters() [2/4]

template<typename Array >

Array mpqc::lcao::detail::reblock_atom_to_clusters	(	Array const &	C_atom,
		gaussian::Basis const &	obs,
		gaussian::Basis const &	dfbs
	)

Function to convert a by-atom array C(X, μ, ν) to a by-cluster array.

Parameters

C_atom	by-atom array
obs	basis for indices μ and ν
dfbs	basis for index X

Returns

by-cluster array

reblock_atom_to_clusters() [3/4]

template<typename DistArray >

DistArray mpqc::lcao::detail::reblock_atom_to_clusters	(	DistArray const &	C_atom,
		gaussian::Basis const &	bs0,
		gaussian::Basis const &	bs1,
		gaussian::Basis const &	dfbs
	)

reblock_atom_to_clusters() [4/4]

template<typename DistArray >

DistArray mpqc::lcao::detail::reblock_atom_to_clusters	(	DistArray const &	C_atom,
		gaussian::Basis const &	obs,
		gaussian::Basis const &	dfbs
	)

to_spincase()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::detail::to_spincase	(	const TA::DistArrayVector< Tile, Policy > &	arrayvec,
		SpinCase1	spin
	)