Namespaces
cadf

cc

ci

detail

dyson

f12

gaussian

model

pbc
import the gaussian::utility namespace into the pbc::gaussian namespace

pno

Classes
class AOFactory
Abstract AO integral factory. More...

class AOWavefunction
AOWavefunction is a Wavefunction with an gaussian::AOFactory. More...

class CABSSingles

class CadfFockBuilder

class CCSD_F12

class CCSD_PNO
CCSD_PNO class. More...

class CCSD_T_F12
CCSD(T)F12 class. More...

class ClrDfJCadfKFockBuilder

class ClrDfJCadfKRHF

class DBGF2F12
Dual Basis GF2F12 class keyval name for this class DBGF2F12. More...

class DBRMP2
Dual basis MP2 method for closed shell system. More...

class DecoratedOrbitalSpace
an OrbitalSpace where each orbital in addition to irrep has additional attributes More...

class DensityBuilder
Computes new density and orbitals from a Fock matrix. More...

class DFDBRMP2

class DFDBRMP2F12
Dual Basis MP2F12 method for closed shell with DF. More...

class DFFockBuilder

class DFJ4cKBuilder

class DfJCadfKRHF

class DfJRHF

class DfRHF

class DFRMP2
MP2 class for closed-shell system with density fitting. More...

class DFRMP2F12
MP2F12 method for closed shell with DF. More...

class DirectDfRHF

class DirectFockBuilder

class DirectRHF

class EffectiveFockBuilder

class ERLocalizer
Performs Edmiston-Ruedenberg localization. More...

class ESolveDensityBuilder
Computes new density and orbitals from a Fock matrix using an eigensolver. More...

class ExactKDiagonalBuilder

class Factory
Abstract integral factory. More...

class FBLocalizer

class FockBuilder

class GammaPointMP2

class GF2F12
GF2F12 class keyval name for this class GF2F12. More...

class IdentityEffectiveFockBuilder

class JacobiOrbitalLocalizer
Implements Jacobi-based spread minimizer. More...

class JKFockBuilder

class KSFockBuilder

class LCAOFactory
Molecule Integral computation class This class computes molecular integrals using a Formula object. More...

class LCAOWavefunction
LCAOWavefunction is a Wavefunction with an LCAOFactory. More...

class MullikenPopulationAnalysis
Implements Mulliken population analysis. More...

class OrbitalIndex
OrbitalIndex denotes a LCAO or AO index space. More...

class OrbitalLocalizer
Localizes orbitals using LCAO-specific info (e.g. AO-basis operators) More...

class OrbitalRegistry
map OrbitalIndex to Value object More...

class OrbitalSpace
OrbitalSpace represents a set of LCAO. More...

class OrbitalSpaceRegistry
OrbitalSpaceRegistry is an OrbitalRegistry that maps OrbitalIndex to OrbitalSpace class. More...

class PaoPnoRMP2
PNO MP2 in PAO basis (with OSV as optional intermediate basis) More...

class PeriodicWavefunction
PeriodicAOWavefunction is a Wavefunction with a pbc::gaussian::AOFactory. More...

class PMLocalizer
Performs Pipek-Mezey localization. More...

class PopulationAnalysis
Performs population analysis on a set of LCAOs. More...

class PurificationDensityBuilder
Computes new density matrix and orbitals from a Fock matrix by purification. More...

class ReferenceFockBuilder

class RHF

class RLaplaceMP2
Laplace MP2 class for closed-shell system. More...

class RMP2
MP2 class for closed-shell system. More...

class RMP2F12
MP2F12 method for closed shell. More...

class RoothaanEffectiveFockBuilder

class RRQRLocalizer

class Screener
Base class for screeners will never skip any integrals. More...

class SD
General Single-Determinant Wavefunction. More...

class ThresholdedScreener
ThresholdedScreener is a Screener equipped with a (mutable) real threshold. More...

class Wavefunction

class WavefunctionWorld
specialization of mpqc::WavefunctionWorld to the LCAO case More...

class XCFockBuilder

class zOrbitalLocalizer

Typedefs
template<typename Array >
using CanonicalOrbitalSpace = DecoratedOrbitalSpace< Array, double, detail::CanonicalAttributeTag >

template<typename Array >
using PopulatedOrbitalSpace = DecoratedOrbitalSpace< Array, double, detail::PopulatedAttributeTag >
Populated orbitals are decorated by occupancies, no order assumed. More...

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>
using DirectDFFockBuilder = DFFockBuilder< Tile, Policy, DirectArray< Tile, Policy > >

template<typename T , typename P >
using DFJEngine = std::function< DistArrayVector< T, P >(const DistArrayVector< T, P > &, const DistArray< T, P > &) >

using TileD = TA::TensorD

Enumerations
enum DecomType { eigen_decom, svd }

Functions
OrbitalIndex make_base_index (const OrbitalIndex &idx)

template<typename AOFactory >
std::shared_ptr< AOFactory > ao_factory_from_keyval (const KeyVal &kv)

template<typename AOFactory_ >
std::shared_ptr< AOFactory_ > ao_factory_from_keyval (const KeyVal &kv)

template std::shared_ptr< AOFactory<> > ao_factory_from_keyval< AOFactory<> > (const KeyVal &kv)

MPQC_EXTERN_TEMPLATE (class AOFactory<>)

MPQC_EXTERN_TEMPLATE (std::shared_ptr< AOFactory<>> ao_factory_from_keyval(const KeyVal &))

MPQC_EXTERN_TEMPLATE (class Factory::OrbitalFactoryBase<>)

MPQC_EXTERN_TEMPLATE (class Factory::OrbitalFactoryBase< DistArrayD<>, DirectArrayD<>>)

MPQC_EXTERN_TEMPLATE (class Factory::OrbitalFactoryBase< DistArrayZ<>>)

template<typename LCAOFactory_ >
std::shared_ptr< LCAOFactory_ > lcao_factory_from_keyval (const KeyVal &kv)

MPQC_EXTERN_TEMPLATE (class LCAOFactory<>)

std::array< std::wstring, 2 > get_df_formula (const Formula &formula)

Formula get_jk_formula (const Formula &formula, const std::wstring &obs)

std::array< Formula, 3 > get_jk_df_formula (const Formula &formula, const std::wstring &obs)

OrbitalIndex get_jk_orbital_space (const Operator &operation)

std::array< Formula, 3 > get_fock_formula (const Formula &formula)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > cadf_fitting_coefficients (madness::World &world, gaussian::Basis const &by_cluster_obs, gaussian::Basis const &by_cluster_dfbs)
Function to compute CADF fitting coefficients. More...

template<typename Tile , typename Policy , typename MDistArray >
TA::DistArray< Tile, Policy > cadf_fitting_coefficients (MDistArray &&M, const gaussian::Basis &by_cluster_bs0, const gaussian::Basis &by_cluster_bs1, const gaussian::Basis &by_cluster_dfbs, const size_t &natoms_per_uc, const Vector3i &lattice_range0=Vector3i({0, 0, 0}), const Vector3i &lattice_range1=Vector3i({0, 0, 0}), const Vector3i &lattice_range_df=Vector3i({0, 0, 0}), const Vector3i &lattice_center0=Vector3i({0, 0, 0}), const Vector3i &lattice_center1=Vector3i({0, 0, 0}), const Vector3i &lattice_center_df=Vector3i({0, 0, 0}))
This computes by-cluster CADF fitting coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > secadf_by_atom_correction (madness::World &world, gaussian::Basis const &by_cluster_obs, gaussian::Basis const &by_cluster_dfbs, bool aaab=false)
Function to compute seCADF 4center abab correction. More...

template<typename MetricEngine >
TA::DistArray< TA::TensorD, TA::SparsePolicy > compute_atomic_fitting_coeffs (madness::World &world, Molecule const &obs_molecule, Molecule const &dfbs_molecule, BasisFactory const &obs_set, BasisFactory const &dfbs_set, MetricEngine const &eng, std::unordered_map< std::size_t, std::size_t > &obs_atom_to_cluster_map, std::unordered_map< std::size_t, std::size_t > &dfbs_atom_to_cluster_map)

TA::DistArray< TA::TensorD, TA::SparsePolicy > array_from_tile_map (madness::World &world, TA::TiledRange const &trange, std::unordered_map< std::size_t, TA::TensorD > const &tiles)

TA::DistArray< TA::TensorD, TA::SparsePolicy > reblock_from_atoms (TA::DistArray< TA::TensorD, TA::SparsePolicy > const &A, std::unordered_map< std::size_t, std::size_t > const &output_cluster_obs, std::unordered_map< std::size_t, std::size_t > const &output_cluster_df, TA::TiledRange by_cluster_trange)

template<typename Tile , typename Policy >
void clustered_coeffs (TA::DistArrayVector< Tile, Policy > const &xyz, TA::DistArray< Tile, Policy > &C, unsigned long occ_nclusters)

template<typename T , typename P , typename... Args>
DFJEngine< T, P > make_dfj_engine (DirectArray< Args... > eri3)

Eigen::MatrixXd sym_orth (const Eigen::MatrixXd &C, const Eigen::MatrixXd &S)

double compute_gamma (double Aij, double Bij, double epsilon)

std::vector< int > atom_to_ao_bounds (const Eigen::Vector3d &atom_center, const std::vector< gaussian::Shell > &shells)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > construct_iao (const TA::DistArray< Tile, Policy > &C_array, const TA::DistArray< Tile, Policy > &S11_array, const TA::DistArray< Tile, Policy > &S12_array, const TA::DistArray< Tile, Policy > &S22_array, madness::World &world)

template<typename Tile , typename Policy >
bool construct_ibo (const TA::DistArray< Tile, Policy > &C_array, const std::vector< gaussian::Shell > &shells, const TA::DistArray< Tile, Policy > &S11_array, const TA::DistArray< Tile, Policy > &S12_array, const TA::DistArray< Tile, Policy > &S22_array, TA::DistArray< Tile, Policy > &U_iao_array, TA::DistArray< Tile, Policy > &U_ibo_array, TA::DistArray< Tile, Policy > &C_iao_array, TA::DistArray< Tile, Policy > &C_ibo_array, const std::shared_ptr< Molecule > &atoms_ptr, int nocc, int exponent, double convergence_threshold, int max_iter, madness::World &world)

RowMatrixXd soad_density_eig_matrix (Molecule const &mol)

MPQC_EXTERN_TEMPLATE (class DFFockBuilder<>)

MPQC_EXTERN_TEMPLATE (class DFFockBuilder< MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS, mpqc::DirectArray<>>)

std::shared_ptr< WavefunctionWorld > wfn_world_from_keyval (const KeyVal &kv, const std::string &caller, bool construct_if_missing=true, bool throw_if_not_found=true)
retrieves or constructs a WavefunctionWorld object from the given KeyVal object More...

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>
void populate_subspaces_from_closed_shell_sdref (std::shared_ptr< lcao::Wavefunction > ref_wfn, double target_ref_precision, std::size_t ndocc, std::size_t n_frozen_core, std::size_t n_frozen_uocc, std::size_t occ_blksize, std::size_t uocc_blksize, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, bool cluster_occupied_orbitals=true)
static methods for populating orbital spaces ///////////////////////////// More...

template<typename Tile , typename Policy >
auto make_closed_shell_canonical_orbitals (AOFactory< Tile, Policy > &ao_factory, std::size_t ndocc, std::size_t target_blocksize)

template<typename Tile , typename Policy , class TArray >
void init_closed_shell_canonical_sdref_subspaces (LCAOFactory< Tile, Policy > &lcao_factory, const CanonicalOrbitalSpace< TArray > &c_space, std::size_t ndocc, std::size_t n_frozen_core, std::size_t n_frozen_uocc, std::size_t occ_blksize, std::size_t uocc_blksize)
populates the LCAOFactory object with the canonical single-determinant closed-shell reference state orbital spaces More...

template<typename Tile , typename Policy , class TArray >
void init_closed_shell_sdref_subspaces (AOFactory< Tile, Policy > &ao_factory, const PopulatedOrbitalSpace< TArray > &p_space, std::size_t ndocc, std::size_t n_frozen_core, std::size_t occ_blksize, std::size_t unocc_blksize, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, bool cluster_occupied_orbitals=true)
populates the LCAOFactory object with the single-determinant closed-shell reference state orbital spaces. More...

template<typename Tile , typename Policy >
auto init_closed_shell_dualbasis_eigen_solve_svd (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)

Variables
ForceLink< gaussian::AtomicBasis > chemistry_qc_lcao_basis_forcelink

mpqc::ForceLink< CIS<>, sCI<> > chemistry_qc_lcao_ci_forcelink

mpqc::ForceLink< RMP2F12<>, DFRMP2F12<>, DFDBRMP2F12<>, CCSD_F12<>, CCSD_T_F12<>, GF2F12<> > chemistry_qc_lcao_f12_forcelink

ForceLink< WavefunctionWorld > chemistry_qc_lcao_wfn_forcelink

ForceLink< RMP2<>, DFRMP2<>, DBRMP2<>, DFDBRMP2<>, RLaplaceMP2<>, PaoPnoRMP2<>, GammaPointMP2<> > chemistry_qc_lcao_mbpt_forcelink

mpqc::detail::ForceLink< MullikenPopulationAnalysis< TA::TensorD, TA::SparsePolicy > > fl_mulliken

Typedef Documentation

◆ DFJEngine

template<typename T , typename P >

using mpqc::lcao::DFJEngine = typedef std::function< DistArrayVector<T,P>(const DistArrayVector<T,P>&, const DistArray<T,P>&) >

◆ DirectDFFockBuilder

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>

using mpqc::lcao::DirectDFFockBuilder = typedef DFFockBuilder<Tile, Policy, DirectArray<Tile, Policy> >

◆ TileD

using mpqc::lcao::TileD = typedef TA::TensorD

Enumeration Type Documentation

◆ DecomType

enum mpqc::lcao::DecomType

Enumerator
eigen_decom
svd

Function Documentation

◆ ao_factory_from_keyval() [1/2]

template<typename AOFactory >

std::shared_ptr<AOFactory> mpqc::lcao::ao_factory_from_keyval ( const KeyVal & kv )

utility obtains an AOFactory from the WavefunctionWorld associated with KeyVal object's "wfn_world" keyword

Template Parameters

AOFactory_ the target AOFactory type

Note: AO factory

◆ ao_factory_from_keyval() [2/2]

template<typename AOFactory_ >

std::shared_ptr<AOFactory_> mpqc::lcao::ao_factory_from_keyval ( const KeyVal & kv )

utility obtains an AOFactory from the WavefunctionWorld associated with KeyVal object's "wfn_world" keyword

Template Parameters

AOFactory_ the target AOFactory type

Note: AO factory

◆ ao_factory_from_keyval< AOFactory<> >()

template std::shared_ptr<AOFactory<> > mpqc::lcao::ao_factory_from_keyval< AOFactory<> > ( const KeyVal & kv )

◆ array_from_tile_map()

TA::DistArray<TA::TensorD, TA::SparsePolicy> mpqc::lcao::array_from_tile_map	(	madness::World &	world,
		TA::TiledRange const &	trange,
		std::unordered_map< std::size_t, TA::TensorD > const &	tiles
	)

inline

◆ atom_to_ao_bounds()

std::vector<int> mpqc::lcao::atom_to_ao_bounds	(	const Eigen::Vector3d &	atom_center,
		const std::vector< gaussian::Shell > &	shells
	)

inline

◆ cadf_fitting_coefficients() [1/2]

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cadf_fitting_coefficients	(	madness::World &	world,
		gaussian::Basis const &	by_cluster_obs,
		gaussian::Basis const &	by_cluster_dfbs
	)

Function to compute CADF fitting coefficients.

◆ cadf_fitting_coefficients() [2/2]

template<typename Tile , typename Policy , typename MDistArray >

TA::DistArray<Tile, Policy> mpqc::lcao::cadf_fitting_coefficients	(	MDistArray &&	M,
		const gaussian::Basis &	by_cluster_bs0,
		const gaussian::Basis &	by_cluster_bs1,
		const gaussian::Basis &	by_cluster_dfbs,
		const size_t &	natoms_per_uc,
		const Vector3i &	lattice_range0 = `Vector3i({0, 0, 0})`,
		const Vector3i &	lattice_range1 = `Vector3i({0, 0, 0})`,
		const Vector3i &	lattice_range_df = `Vector3i({0, 0, 0})`,
		const Vector3i &	lattice_center0 = `Vector3i({0, 0, 0})`,
		const Vector3i &	lattice_center1 = `Vector3i({0, 0, 0})`,
		const Vector3i &	lattice_center_df = `Vector3i({0, 0, 0})`
	)

This computes by-cluster CADF fitting coefficients C(X_Rx, μ_R0, ν_R1) in periodic calculations.

Template Parameters

Tile	the tile type of the result DistArray
Policy	the policy type of the result DistArray
MDistArray	the type of M; can be conventional or direct DistArray

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-cluster CADF coefficients

◆ clustered_coeffs()

template<typename Tile , typename Policy >

void mpqc::lcao::clustered_coeffs	(	TA::DistArrayVector< Tile, Policy > const &	xyz,
		TA::DistArray< Tile, Policy > &	C,
		unsigned long	occ_nclusters
	)

◆ compute_atomic_fitting_coeffs()

template<typename MetricEngine >

TA::DistArray<TA::TensorD, TA::SparsePolicy> mpqc::lcao::compute_atomic_fitting_coeffs	(	madness::World &	world,
		Molecule const &	obs_molecule,
		Molecule const &	dfbs_molecule,
		BasisFactory const &	obs_set,
		BasisFactory const &	dfbs_set,
		MetricEngine const &	eng,
		std::unordered_map< std::size_t, std::size_t > &	obs_atom_to_cluster_map,
		std::unordered_map< std::size_t, std::size_t > &	dfbs_atom_to_cluster_map
	)

inline

◆ compute_gamma()

double mpqc::lcao::compute_gamma	(	double	Aij,
		double	Bij,
		double	epsilon
	)

inline

◆ construct_iao()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::construct_iao	(	const TA::DistArray< Tile, Policy > &	C_array,
		const TA::DistArray< Tile, Policy > &	S11_array,
		const TA::DistArray< Tile, Policy > &	S12_array,
		const TA::DistArray< Tile, Policy > &	S22_array,
		madness::World &	world
	)

◆ construct_ibo()

template<typename Tile , typename Policy >

bool mpqc::lcao::construct_ibo	(	const TA::DistArray< Tile, Policy > &	C_array,
		const std::vector< gaussian::Shell > &	shells,
		const TA::DistArray< Tile, Policy > &	S11_array,
		const TA::DistArray< Tile, Policy > &	S12_array,
		const TA::DistArray< Tile, Policy > &	S22_array,
		TA::DistArray< Tile, Policy > &	U_iao_array,
		TA::DistArray< Tile, Policy > &	U_ibo_array,
		TA::DistArray< Tile, Policy > &	C_iao_array,
		TA::DistArray< Tile, Policy > &	C_ibo_array,
		const std::shared_ptr< Molecule > &	atoms_ptr,
		int	nocc,
		int	exponent,
		double	convergence_threshold,
		int	max_iter,
		madness::World &	world
	)

◆ get_df_formula()

std::array< std::wstring, 2 > mpqc::lcao::get_df_formula ( const Formula & formula )

Functions to generate formula Given Formula with rank = 4, return DensityFitting formula

This function is also used in LCAOFactory density fitting formula parsing

Parameters

formula that has string format (in1 in2 | oper | in3 in4 ) or <in1 in2 | oper | in3 in4 >

Returns

array of wstring with length 3

string0 ( dfbs | oper | in1 in2 )[inv_sqr] or ( dfbs |oper | in1 in3 ) [inv_sqr]
string1 ( dfbs | oper | in3 in4 )[inv_sqr] or ( dfbs | oper | in2 in4 )[inv_sqr]

◆ get_fock_formula()

std::array< Formula, 3 > mpqc::lcao::get_fock_formula ( const Formula & formula )

Given formula with rank = 2 and Fock operation, return 3 formula to compute it

Parameters

Formula that has string format ( in1 | oper | in2 ), where oper is Fock operation

Returns

array of Formula with size 3

3 Formula that has string format ( in1 | H | in2 ) ( in1 | J | in2 ) ( in1 |K | in2 ) for Fock
3 Formula that has string format ( in1 | H | in2 ) ( in1 | J | in2 ) ( in1 | KAlpha | in2 ) for FockAlpha
3 Formula that has string format ( in1 | H | in2 ) ( in1 | J | in2 ) ( in1 | KBeta | in2 ) for FockBeta

◆ get_jk_df_formula()

std::array< Formula, 3 > mpqc::lcao::get_jk_df_formula	(	const Formula &	formula,
		const std::wstring &	obs
	)

Given formula with rank = 2 and J or K operation, return the G integral with DensityFitting

Parameters

Formula that has string format ( in1 | oper | in2 ) or < in1 | oper | in2 >, where oper is J or K operation

Returns

result array of Formula with size 3

3 Formula that has string format ( dfbs | G | in1 in2 ) ( dfbs | G | dfbs )[inv] ( dfbs | G | obs obs ) for J
3 Formula that has string format ( dfbs | G | in1 obs ) ( dfbs | G | dfbs )[inv] ( dfbs | G | in2 obs ) for K, KAlpha, KBeta

◆ get_jk_formula()

Formula mpqc::lcao::get_jk_formula	(	const Formula &	formula,
		const std::wstring &	obs
	)

Given formula with rank = 2 and J or K operation, return the G integral

Parameters

Formula that has string format ( in1 | oper | in2 ) or < in1 | oper| in2 > where oper is J or K operation

Returns

Formula

Formula that has string format ( in1 in2 | G | obs obs ) or <in1 obs| G | in2 obs > for J
Formula that has string format ( in1 obs | G | in2 obs ) or <in1 in2| G | obs obs > for K, KAlpha, KBeta

◆ get_jk_orbital_space()

OrbitalIndex mpqc::lcao::get_jk_orbital_space ( const Operator & operation )

Given operation that is J or K operation, return the orbital index that maps to density

Parameters

operation J or K operation

Returns

result OrbitalIndex

m for J or K
m_α for KAlpha
m_β for KBeta

◆ init_closed_shell_canonical_sdref_subspaces()

template<typename Tile , typename Policy , class TArray >

void mpqc::lcao::init_closed_shell_canonical_sdref_subspaces	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const CanonicalOrbitalSpace< TArray > &	c_space,
		std::size_t	ndocc,
		std::size_t	n_frozen_core,
		std::size_t	n_frozen_uocc,
		std::size_t	occ_blksize,
		std::size_t	uocc_blksize
	)

populates the LCAOFactory object with the canonical single-determinant closed-shell reference state orbital spaces

Populates the LCAOFactory object with the occupied, active occupied, unoccupied, and full orbital spaces.

Parameters

lcao	the LCAOFactory object to be populated
p_space	the CanonicalOrbitalSpace object for the full (occupied and unoccupied) space
ndocc	the number of doubly occupied orbitals in the reference
n_frozen_core	the number of frozen core orbitals
n_frozen_uocc	the number of frozen unoccupied orbitals
occ_blksize	the target block size for the occupied orbitals
uocc_blksize	the target block size for the unoccupied orbitals

◆ init_closed_shell_dualbasis_eigen_solve_svd()

template<typename Tile , typename Policy >

auto mpqc::lcao::init_closed_shell_dualbasis_eigen_solve_svd	(	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
	)

◆ init_closed_shell_sdref_subspaces()

template<typename Tile , typename Policy , class TArray >

void mpqc::lcao::init_closed_shell_sdref_subspaces	(	AOFactory< Tile, Policy > &	ao_factory,
		const PopulatedOrbitalSpace< TArray > &	p_space,
		std::size_t	ndocc,
		std::size_t	n_frozen_core,
		std::size_t	occ_blksize,
		std::size_t	unocc_blksize,
		std::shared_ptr< OrbitalLocalizer< Tile, Policy >>	localizer,
		bool	cluster_occupied_orbitals = `true`
	)

populates the LCAOFactory object with the single-determinant closed-shell reference state orbital spaces.

Populates the LCAOFactory object with the occupied, active occupied, unoccupied, and full orbital spaces. The input state is either the full populated set of reference orbitals, or just the occupied subset. In the latter case the unoccupied orbitals are formed by svd-based projection of the occupied subspace of the occupied orbitals.

Parameters

	lcao	the LCAOFactory object to be populated
	input_space	the PopulatedOrbitalSpace
	ndocc	the number of doubly occupied orbitals in the reference
	n_frozen_core	the number of frozen core orbitals
	occ_blksize	the target block size for the occupied orbitals
	unocc_blksize	the target block size for the unoccupied orbitals
[in]	localizer	the localizer object to use to localize occupied orbitals
[in]	cluster_occupied_orbitals	whether to cluster the localized occupied orbitals

semi-canonical unoccupied orbitals

◆ lcao_factory_from_keyval()

template<typename LCAOFactory_ >

std::shared_ptr<LCAOFactory_> mpqc::lcao::lcao_factory_from_keyval ( const KeyVal & kv )

◆ make_closed_shell_canonical_orbitals()

template<typename Tile , typename Policy >

auto mpqc::lcao::make_closed_shell_canonical_orbitals	(	AOFactory< Tile, Policy > &	ao_factory,
		std::size_t	ndocc,
		std::size_t	target_blocksize
	)

◆ make_dfj_engine()

template<typename T , typename P , typename... Args>

DFJEngine<T, P> mpqc::lcao::make_dfj_engine ( DirectArray< Args... > eri3 )

◆ MPQC_EXTERN_TEMPLATE() [1/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class AOFactory<> )

◆ MPQC_EXTERN_TEMPLATE() [2/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class DFFockBuilder< MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS, mpqc::DirectArray<>> )

◆ MPQC_EXTERN_TEMPLATE() [3/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class DFFockBuilder<> )

◆ MPQC_EXTERN_TEMPLATE() [4/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class Factory::OrbitalFactoryBase< DistArrayD<>, DirectArrayD<>> )

◆ MPQC_EXTERN_TEMPLATE() [5/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class Factory::OrbitalFactoryBase< DistArrayZ<>> )

◆ MPQC_EXTERN_TEMPLATE() [6/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class Factory::OrbitalFactoryBase<> )

◆ MPQC_EXTERN_TEMPLATE() [7/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( class LCAOFactory<> )

◆ MPQC_EXTERN_TEMPLATE() [8/8]

mpqc::lcao::MPQC_EXTERN_TEMPLATE ( std::shared_ptr< AOFactory<>> ao_factory_from_keyvalconst KeyVal & )

◆ populate_subspaces_from_closed_shell_sdref()

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>

void mpqc::lcao::populate_subspaces_from_closed_shell_sdref	(	std::shared_ptr< lcao::Wavefunction >	ref_wfn,
		double	target_ref_precision,
		std::size_t	ndocc,
		std::size_t	n_frozen_core,
		std::size_t	n_frozen_uocc,
		std::size_t	occ_blksize,
		std::size_t	uocc_blksize,
		std::shared_ptr< OrbitalLocalizer< Tile, Policy >>	localizer,
		bool	cluster_occupied_orbitals = `true`
	)

static methods for populating orbital spaces /////////////////////////////

evaluates its reference wave function and the LCAOFactory object with the single-determinant closed-shell reference state orbital spaces. Populates the LCAOFactory object with the occupied, active occupied, unoccupied, and full orbital spaces. The input state is either the full populated set of reference orbitals, or just the occupied subset. In the latter case the unoccupied orbitals are formed by svd-based projection of the occupied subspace of the occupied orbitals.

Parameters

	lcao	the LCAOFactory object to be populated
	input_space	the PopulatedOrbitalSpace
	ndocc	the number of doubly occupied orbitals in the reference
	n_frozen_core	the number of frozen core orbitals
	n_frozen_uocc	the number of frozen unoccupied orbitals
	occ_blksize	the target block size for the occupied orbitals
	uocc_blksize	the target block size for the unoccupied orbitals
[in]	cluster_occupied_orbitals	whether to cluster the localized occupied orbitals

◆ reblock_from_atoms()

TA::DistArray<TA::TensorD, TA::SparsePolicy> mpqc::lcao::reblock_from_atoms	(	TA::DistArray< TA::TensorD, TA::SparsePolicy > const &	A,
		std::unordered_map< std::size_t, std::size_t > const &	output_cluster_obs,
		std::unordered_map< std::size_t, std::size_t > const &	output_cluster_df,
		TA::TiledRange	by_cluster_trange
	)

inline

◆ secadf_by_atom_correction()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::secadf_by_atom_correction	(	madness::World &	world,
		gaussian::Basis const &	by_cluster_obs,
		gaussian::Basis const &	by_cluster_dfbs,
		bool	aaab = `false`
	)

Function to compute seCADF 4center abab correction.

◆ soad_density_eig_matrix()

RowMatrixXd mpqc::lcao::soad_density_eig_matrix ( Molecule const & mol )

inline

◆ sym_orth()

Eigen::MatrixXd mpqc::lcao::sym_orth	(	const Eigen::MatrixXd &	C,
		const Eigen::MatrixXd &	S
	)

inline

◆ wfn_world_from_keyval()

std::shared_ptr< mpqc::lcao::WavefunctionWorld > mpqc::lcao::wfn_world_from_keyval	(	const KeyVal &	kv,
		const std::string &	caller,
		bool	construct_if_missing = `true`,
		bool	throw_if_not_found = `true`
	)

retrieves or constructs a WavefunctionWorld object from the given KeyVal object

Expects the WavefunctionWorld object to exist either at "wfn_world", at the top, or an unmanaged pointer to it at "wfn_world_ptr"; if construct_if_missing is true will construct from "wfn_world" or from "" .

Parameters

[in]	kv	a KeyVal object
[in]	caller	the name of the calling function (for reporting errors)
[in]	construct_if_missing	if true, and no existing object found, will try to construct from paths "wfn_world" and "" (in that order)
[in]	throw_if_not_found	if true, and not able to produce a WavefunctionWorld, will throw ProgrammingError

Exceptions

ProgrammmingError if a WavefunctionWorld is not found and throw_if_not_found is true

Returns: a std::shared_ptr to WavefunctionWorld object (null, if not found)

Variable Documentation

◆ chemistry_qc_lcao_basis_forcelink

ForceLink<gaussian::AtomicBasis> mpqc::lcao::chemistry_qc_lcao_basis_forcelink

◆ chemistry_qc_lcao_ci_forcelink

mpqc::ForceLink<CIS<>, sCI<> > mpqc::lcao::chemistry_qc_lcao_ci_forcelink

◆ chemistry_qc_lcao_f12_forcelink

mpqc::ForceLink<RMP2F12<>, DFRMP2F12<>, DFDBRMP2F12<>, CCSD_F12<>, CCSD_T_F12<>, GF2F12<> > mpqc::lcao::chemistry_qc_lcao_f12_forcelink

◆ chemistry_qc_lcao_mbpt_forcelink

ForceLink<RMP2<>, DFRMP2<>, DBRMP2<>, DFDBRMP2<>, RLaplaceMP2<>, PaoPnoRMP2<>, GammaPointMP2<> > mpqc::lcao::chemistry_qc_lcao_mbpt_forcelink

◆ chemistry_qc_lcao_wfn_forcelink

ForceLink<WavefunctionWorld> mpqc::lcao::chemistry_qc_lcao_wfn_forcelink

◆ fl_mulliken

mpqc::detail::ForceLink< MullikenPopulationAnalysis<TA::TensorD, TA::SparsePolicy> > mpqc::lcao::fl_mulliken

Search Results

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Typedef Documentation

◆ DFJEngine

◆ DirectDFFockBuilder

◆ TileD

Enumeration Type Documentation

◆ DecomType

Function Documentation

◆ ao_factory_from_keyval() [1/2]

◆ ao_factory_from_keyval() [2/2]

◆ ao_factory_from_keyval< AOFactory<> >()

◆ array_from_tile_map()

◆ atom_to_ao_bounds()

◆ cadf_fitting_coefficients() [1/2]

◆ cadf_fitting_coefficients() [2/2]

◆ clustered_coeffs()

◆ compute_atomic_fitting_coeffs()

◆ compute_gamma()

◆ construct_iao()

◆ construct_ibo()

◆ get_df_formula()

◆ get_fock_formula()

◆ get_jk_df_formula()

◆ get_jk_formula()

◆ get_jk_orbital_space()

◆ init_closed_shell_canonical_sdref_subspaces()

◆ init_closed_shell_dualbasis_eigen_solve_svd()

◆ init_closed_shell_sdref_subspaces()

◆ lcao_factory_from_keyval()

◆ make_closed_shell_canonical_orbitals()

◆ make_dfj_engine()

◆ MPQC_EXTERN_TEMPLATE() [1/8]

◆ MPQC_EXTERN_TEMPLATE() [2/8]

◆ MPQC_EXTERN_TEMPLATE() [3/8]

◆ MPQC_EXTERN_TEMPLATE() [4/8]

◆ MPQC_EXTERN_TEMPLATE() [5/8]

◆ MPQC_EXTERN_TEMPLATE() [6/8]

◆ MPQC_EXTERN_TEMPLATE() [7/8]

◆ MPQC_EXTERN_TEMPLATE() [8/8]

◆ populate_subspaces_from_closed_shell_sdref()

◆ reblock_from_atoms()

◆ secadf_by_atom_correction()

◆ soad_density_eig_matrix()

◆ sym_orth()

◆ wfn_world_from_keyval()

Variable Documentation

◆ chemistry_qc_lcao_basis_forcelink

◆ chemistry_qc_lcao_ci_forcelink

◆ chemistry_qc_lcao_f12_forcelink

◆ chemistry_qc_lcao_mbpt_forcelink

◆ chemistry_qc_lcao_wfn_forcelink

◆ fl_mulliken