property_vector_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	::	PropVec_PCHB_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 :: 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	=	.false.	Use and/or create/manage the supergroup lookup.

Type-Bound Procedures

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

type, private :: 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, public, 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, public :: 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, private :: 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()

type, public, extends(ClassicAbInitExcitationGenerator_t) :: PropVec_PCHB_ExcGenerator_t

Components

Type	Visibility	Attributes		Name		Initial
class(DoubleExcitationGenerator_t),	public,	allocatable	::	doubles_generator
class(SingleExcitationGenerator_t),	public,	allocatable	::	singles_generator

Type-Bound Procedures

procedure, public :: gen_exc => abinit_gen_exc
procedure, public :: get_pgen => abinit_get_pgen
procedure, public :: gen_all_excits => abinit_gen_all_excits
procedure, public :: finalize => abinit_finalize
procedure, public :: init => PropVec_PCHB_init

Functions

public pure function decide_on_PCHB_options(PropVec_PCHB_user_input, loc_nBasis, loc_nEl, loc_tUHF) 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
logical,	intent(in)			::	loc_tUHF

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 PropVec_PCHB_init(this, indexer, options)

Initialize the PCHB excitation generator.

Arguments

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

private subroutine assert_validity(this)

Arguments

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