guga_prop_vec_pchb_main Module

Precomputed Heat Bath Implementation for PropVecCI. This modules implements the excitation generator PropVecCI PCHB either resolve in spin- or spatial- orbitals.

Uses

Variables

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_options_vals_t),	public,	parameter	::	options_vals	=	PropVec_PCHB_options_vals_t()
type(PropVec_PCHB_OptionsUserInput_vals_t),	public,	parameter	::	PropVec_PCHB_user_input_vals	=	PropVec_PCHB_OptionsUserInput_vals_t()
type(PropVec_PCHB_OptionsUserInput_t),	public,	allocatable	::	PropVec_PCHB_user_input

Derived Types

type, public, extends(AbInitGUGABase_t) :: PropVec_PCHB_ExcGenerator_t

Components

Type	Visibility	Attributes		Name		Initial
class(SinglesGUGABase_t),	public,	allocatable	::	singles_generator
class(DoublesGUGABase_t),	public,	allocatable	::	doubles_generator

Type-Bound Procedures

procedure, public :: pickOrbitals_single => AbInitGUGABase_t_pickOrbitals_single
procedure, public :: pickOrbitals_double => AbInitGUGABase_t_pickOrbitals_double
procedure, public :: calc_orbital_pgen_contr_start => AbInitGUGABase_t_calc_orbital_pgen_contr_start
procedure, public :: calc_orbital_pgen_contr_end => AbInitGUGABase_t_calc_orbital_pgen_contr_end
procedure, public :: calc_orbital_pgen_contr => AbInitGUGABase_t_calc_orbital_pgen_contr
procedure, public :: calc_pgen => AbInitGUGABase_t_calc_pgen
procedure, public :: init
procedure, public :: finalize

type, public :: PropVec_PCHB_options_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_SinglesOptions_t),	public		::	singles
type(PCHB_DoublesOptions_t),	public		::	doubles
logical,	public		::	use_lookup

Type-Bound Procedures

procedure, public :: assert_validity
procedure, public :: to_str

type, public :: PropVec_PCHB_options_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_SinglesOptions_vals_t),	public		::	singles	=	PropVec_PCHB_SinglesOptions_vals_t()
type(PCHB_DoublesOptions_vals_t),	public		::	doubles	=	PCHB_DoublesOptions_vals_t()

type, private, extends(EnumBase_t) :: PCHB_OptionSelection_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val

Type-Bound Procedures

generic, public :: operator(==) => eq_EnumBase_t
generic, public :: operator(/=) => neq_EnumBase_t

type, private :: PCHB_OptionSelection_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PCHB_OptionSelection_t),	public		::	LOCALISED	=	PCHB_OptionSelection_t(1)
type(PCHB_OptionSelection_t),	public		::	DELOCALISED	=	PCHB_OptionSelection_t(2)
type(PCHB_OptionSelection_t),	public		::	MANUAL	=	PCHB_OptionSelection_t(3)

type, public :: PropVec_PCHB_OptionsUserInput_t

Components

Type	Visibility	Attributes		Name		Initial
type(PCHB_OptionSelection_t),	public		::	option_selection
type(PropVec_PCHB_options_t),	public,	allocatable	::	options

type, public :: PropVec_PCHB_OptionsUserInput_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PCHB_OptionSelection_vals_t),	public		::	option_selection	=	PCHB_OptionSelection_vals_t()
type(PropVec_PCHB_options_vals_t),	public		::	options	=	PropVec_PCHB_options_vals_t()

Functions

public function from_tokens(tokens, use_lookup) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(TokenIterator_t),	intent(inout)			::	tokens
logical,	intent(in)			::	use_lookup

Return Value type(PropVec_PCHB_OptionsUserInput_t)

public pure function decide_on_PCHB_options(PropVec_PCHB_user_input, loc_nBasis, loc_nEl) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(PropVec_PCHB_OptionsUserInput_t),	intent(in)			::	PropVec_PCHB_user_input
integer,	intent(in)			::	loc_nBasis
integer,	intent(in)			::	loc_nEl

Return Value type(PropVec_PCHB_options_t)

private function to_str(options) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_options_t),	intent(in)			::	options

Return Value character(len=:), allocatable

Subroutines

private subroutine init(this, indexer, options)

Initialize the PCHB excitation generator.

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_ExcGenerator_t),	intent(inout)			::	this
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer	The PropVec specifications for the excitation generator.
type(PropVec_PCHB_options_t),	intent(in)			::	options

private subroutine finalize(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_ExcGenerator_t),	intent(inout)			::	this

private subroutine assert_validity(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_options_t),	intent(in)			::	this