xas_tdp_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	xas_tdp_types::xas_tdp_control_type
	Type containing control information for TDP XAS calculations. More...
type	xas_tdp_types::xas_tdp_env_type
	Type containing informations such as inputs and results for TDP XAS calculations. More...
type	xas_tdp_types::donor_state_type
	Type containing informations about a single donor state. More...
type	xas_tdp_types::batch_info_type
type	xas_tdp_types::xas_atom_env_type
	a environment type that contains all the info needed for XAS_TDP atomic grid calculations More...

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

Functions/Subroutines
subroutine, public	xas_tdp_types::xas_tdp_control_create (xas_tdp_control)
	Creates and initializes the xas_tdp_control_type.
subroutine, public	xas_tdp_types::xas_tdp_control_release (xas_tdp_control)
	Releases the xas_tdp_control_type.
subroutine, public	xas_tdp_types::read_xas_tdp_control (xas_tdp_control, xas_tdp_section)
	Reads the inputs and stores in xas_tdp_control_type.
subroutine, public	xas_tdp_types::xas_tdp_env_create (xas_tdp_env)
	Creates a TDP XAS environment type.
subroutine, public	xas_tdp_types::xas_tdp_env_release (xas_tdp_env)
	Releases the TDP XAS environment type.
subroutine, public	xas_tdp_types::set_xas_tdp_env (xas_tdp_env, nex_atoms, nex_kinds)
	Sets values of selected variables within the TDP XAS environment type.
subroutine, public	xas_tdp_types::donor_state_create (donor_state)
	Creates a donor_state.
subroutine, public	xas_tdp_types::set_donor_state (donor_state, at_index, at_symbol, kind_index, state_type)
	sets specified values of the donor state type
subroutine, public	xas_tdp_types::free_ds_memory (donor_state)
	Deallocate a donor_state's heavy attributes.
subroutine, public	xas_tdp_types::xas_atom_env_create (xas_atom_env)
	Creates a xas_atom_env type.
subroutine, public	xas_tdp_types::xas_atom_env_release (xas_atom_env)
	Releases the xas_atom_env type.
subroutine, public	xas_tdp_types::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	xas_tdp_types::release_batch_info (batch_info)
	Releases a batch_info type.
subroutine, public	xas_tdp_types::get_proc_batch_sizes (batch_size, nbatch, nex_atom, nprocs)
	Uses heuristics to determine a good batching of the processros for fxc integration.