ras Module

Uses

- bit_rep_data
- DetBitOps
- sym_mod
- constants
- util_mod
- SystemData
- ras_data
- sort_mod
- FciMCData

Contents

Functions

class_allowed class_comb_allowed vertex_not_allowed get_address get_abelian_sym

Subroutines

initialise_ras_space setup_ras_class generate_first_subspace_string generate_first_full_string generate_next_string sort_orbitals generate_entire_ras_space find_ras_size

Functions

public pure function class_allowed(ras, n_elec_1, n_elec_3) result(allowed)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
integer,	intent(in)			::	n_elec_1
integer,	intent(in)			::	n_elec_3

Return Value logical

public pure function class_comb_allowed(ras, class_1, class_2) result(allowed)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	class_1
type(ras_class_data),	intent(in)			::	class_2

Return Value logical

public pure function vertex_not_allowed(n_elec_1, n_elec_3, orb, elec, ras) result(not_allowed)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_elec_1
integer,	intent(in)			::	n_elec_3
integer,	intent(in)			::	orb
integer,	intent(in)			::	elec
type(ras_parameters),	intent(in)			::	ras

Return Value logical

public pure function get_address(ras_class, string) result(address)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_class_data),	intent(in)			::	ras_class
integer,	intent(in)			::	string(:)

Return Value integer

public pure function get_abelian_sym(string) result(sym)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	string(:)

Return Value integer

Subroutines

public subroutine initialise_ras_space(ras, classes)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(inout)			::	ras
type(ras_class_data),	intent(inout),		allocatable, dimension(:)	::	classes

public subroutine setup_ras_class(ras, ras_class)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(inout)			::	ras_class

public pure subroutine generate_first_subspace_string(string, n_elec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(out)			::	string(n_elec)
integer,	intent(in)			::	n_elec

public pure subroutine generate_first_full_string(string, ras, ras_class)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	string(ras_class%nelec_1+ras_class%nelec_2+ras_class%nelec_3)
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	ras_class

public pure subroutine generate_next_string(string, ras, ras_class, none_left)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	string(ras_class%nelec_1+ras_class%nelec_2+ras_class%nelec_3)
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	ras_class
logical,	intent(out)			::	none_left

public subroutine sort_orbitals(nI, par_opt)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	nI(:)
integer,	intent(out),	optional		::	par_opt

public subroutine generate_entire_ras_space(ras, classes, space_size, ilut_list, parities)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(:)
integer,	intent(in)			::	space_size
integer(kind=n_int),	intent(out)			::	ilut_list(0:NIfTot,space_size)
integer,	intent(out),	optional		::	parities(space_size)

public pure subroutine find_ras_size(ras, classes, space_size)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(:)
integer,	intent(out)			::	space_size