Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP environment type and associated set, get, etc subroutines. More...

Data Types
type	batch_info_type

type	donor_state_type
	Type containing informations about a single donor state. More...

type	xas_atom_env_type
	a environment type that contains all the info needed for XAS_TDP atomic grid calculations More...

type	xas_tdp_control_type
	Type containing control information for TDP XAS calculations. More...

type	xas_tdp_env_type
	Type containing informations such as inputs and results for TDP XAS calculations. More...

Functions/Subroutines
subroutine, public	xas_tdp_control_create (xas_tdp_control)
	Creates and initializes the xas_tdp_control_type.

subroutine, public	xas_tdp_control_release (xas_tdp_control)
	Releases the xas_tdp_control_type.

subroutine, public	read_xas_tdp_control (xas_tdp_control, xas_tdp_section)
	Reads the inputs and stores in xas_tdp_control_type.

subroutine, public	xas_tdp_env_create (xas_tdp_env)
	Creates a TDP XAS environment type.

subroutine, public	xas_tdp_env_release (xas_tdp_env)
	Releases the TDP XAS environment type.

subroutine, public	set_xas_tdp_env (xas_tdp_env, nex_atoms, nex_kinds)
	Sets values of selected variables within the TDP XAS environment type.

subroutine, public	donor_state_create (donor_state)
	Creates a donor_state.

subroutine, public	set_donor_state (donor_state, at_index, at_symbol, kind_index, state_type)
	sets specified values of the donor state type

subroutine, public	free_ds_memory (donor_state)
	Deallocate a donor_state's heavy attributes.

subroutine, public	xas_atom_env_create (xas_atom_env)
	Creates a xas_atom_env type.

subroutine, public	xas_atom_env_release (xas_atom_env)
	Releases the xas_atom_env type.

subroutine, public	free_exat_memory (xas_tdp_env, atom, end_of_batch)
	Releases the memory heavy attribute of xas_tdp_env that are specific to the current excited atom.

subroutine, public	release_batch_info (batch_info)
	Releases a batch_info type.

subroutine, public	get_proc_batch_sizes (batch_size, nbatch, nex_atom, nprocs)
	Uses heuristics to determine a good batching of the processros for fxc integration.

Detailed Description

Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP environment type and associated set, get, etc subroutines.

Author: AB (11.2017)

Function/Subroutine Documentation

◆ xas_tdp_control_create()

subroutine, public xas_tdp_types::xas_tdp_control_create ( type(xas_tdp_control_type), pointer xas_tdp_control )

Creates and initializes the xas_tdp_control_type.

Parameters

xas_tdp_control the type to initialize

Definition at line 379 of file xas_tdp_types.F.

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◆ xas_tdp_control_release()

subroutine, public xas_tdp_types::xas_tdp_control_release ( type(xas_tdp_control_type), pointer xas_tdp_control )

Releases the xas_tdp_control_type.

Parameters

xas_tdp_control the type to release

Definition at line 444 of file xas_tdp_types.F.

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◆ read_xas_tdp_control()

subroutine, public xas_tdp_types::read_xas_tdp_control	(	type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(section_vals_type), pointer	xas_tdp_section
	)

Reads the inputs and stores in xas_tdp_control_type.

Parameters

xas_tdp_control	the type where inputs are stored
xas_tdp_section	the section from which input are read

Definition at line 478 of file xas_tdp_types.F.

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◆ xas_tdp_env_create()

subroutine, public xas_tdp_types::xas_tdp_env_create ( type(xas_tdp_env_type), pointer xas_tdp_env )

Creates a TDP XAS environment type.

Parameters

xas_tdp_env the type to create

Definition at line 722 of file xas_tdp_types.F.

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◆ xas_tdp_env_release()

subroutine, public xas_tdp_types::xas_tdp_env_release ( type(xas_tdp_env_type), pointer xas_tdp_env )

Releases the TDP XAS environment type.

Parameters

xas_tdp_env the type to release

Definition at line 767 of file xas_tdp_types.F.

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◆ set_xas_tdp_env()

subroutine, public xas_tdp_types::set_xas_tdp_env	(	type(xas_tdp_env_type), pointer	xas_tdp_env,
		integer, intent(in), optional	nex_atoms,
		integer, intent(in), optional	nex_kinds
	)

Sets values of selected variables within the TDP XAS environment type.

Parameters

xas_tdp_env	...
nex_atoms	...
nex_kinds	...

Definition at line 892 of file xas_tdp_types.F.

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◆ donor_state_create()

subroutine, public xas_tdp_types::donor_state_create ( type(donor_state_type), intent(inout) donor_state )

Creates a donor_state.

Parameters

donor_state ...

Definition at line 908 of file xas_tdp_types.F.

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◆ set_donor_state()

subroutine, public xas_tdp_types::set_donor_state	(	type(donor_state_type), pointer	donor_state,
		integer, intent(in), optional	at_index,
		character(len=default_string_length), optional	at_symbol,
		integer, intent(in), optional	kind_index,
		integer, intent(in), optional	state_type
	)

sets specified values of the donor state type

Parameters

donor_state	the type which values should be set
at_index	...
at_symbol	...
kind_index	...
state_type	...

Definition at line 949 of file xas_tdp_types.F.

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◆ free_ds_memory()

subroutine, public xas_tdp_types::free_ds_memory ( type(donor_state_type), pointer donor_state )

Deallocate a donor_state's heavy attributes.

Parameters

donor_state ...

Definition at line 1107 of file xas_tdp_types.F.

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◆ xas_atom_env_create()

subroutine, public xas_tdp_types::xas_atom_env_create ( type(xas_atom_env_type), pointer xas_atom_env )

Creates a xas_atom_env type.

Parameters

xas_atom_env ...

Definition at line 1200 of file xas_tdp_types.F.

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◆ xas_atom_env_release()

subroutine, public xas_tdp_types::xas_atom_env_release ( type(xas_atom_env_type), pointer xas_atom_env )

Releases the xas_atom_env type.

Parameters

xas_atom_env the type to release

Definition at line 1229 of file xas_tdp_types.F.

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◆ free_exat_memory()

subroutine, public xas_tdp_types::free_exat_memory	(	type(xas_tdp_env_type), pointer	xas_tdp_env,
		integer, intent(in)	atom,
		logical	end_of_batch
	)

Releases the memory heavy attribute of xas_tdp_env that are specific to the current excited atom.

Parameters

xas_tdp_env	...
atom	the index of the current excited atom
end_of_batch	whether batch specific quantities should be freed

Definition at line 1364 of file xas_tdp_types.F.

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◆ release_batch_info()

subroutine, public xas_tdp_types::release_batch_info ( type(batch_info_type) batch_info )

Releases a batch_info type.

Parameters

batch_info ...

Definition at line 1399 of file xas_tdp_types.F.

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◆ get_proc_batch_sizes()

subroutine, public xas_tdp_types::get_proc_batch_sizes	(	integer, intent(out)	batch_size,
		integer, intent(out)	nbatch,
		integer, intent(in)	nex_atom,
		integer, intent(in)	nprocs
	)

Uses heuristics to determine a good batching of the processros for fxc integration.

Parameters

batch_size	...
nbatch	...
nex_atom	...
nprocs	...

Note: It is here and not in xas_tdp_atom because of circular dependencies issues

Definition at line 1426 of file xas_tdp_types.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ xas_tdp_control_create()

◆ xas_tdp_control_release()

◆ read_xas_tdp_control()

◆ xas_tdp_env_create()

◆ xas_tdp_env_release()

◆ set_xas_tdp_env()

◆ donor_state_create()

◆ set_donor_state()

◆ free_ds_memory()

◆ xas_atom_env_create()

◆ xas_atom_env_release()

◆ free_exat_memory()

◆ release_batch_info()

◆ get_proc_batch_sizes()