siesta_run Module Reference

Defines the base class of the type siesta_run_class. This module contains all the code necessary to interface setup and run SIESTA. More...

Data Types
interface	siesta_run_class
	Interface for the siesta_run constructor. More...

Functions/Subroutines
class(siesta_run_class) function, pointer	siesta_run_construct (run_comm, verbose, init_mpi, close_w
	Construct new siesta_run_class object. More...
subroutine	siesta_run_destruct (this)
	Deconstruct a siesta_run_class object. More...
real(dp) function	siesta_run_get_1d (this, param_name, index)
	Get 1D parameter value. More...
subroutine	siesta_run_converge (this)
	Solves the SIESTA equilibrium. More...
subroutine	siesta_run_sync (this)
	Sync child equilibria. More...

Variables
integer, parameter	siesta_run_control_clear = 0
	Clear all control bits.
integer, parameter	siesta_run_control_mpi = 1
	Bit position to initalize mpi.
integer, parameter	siesta_run_control_wout = 2
	Bit position to close the wout file.
integer, parameter	siesta_run_sync_namelist = 3
	Bit position to sycn the namelist inputs.

Detailed Description

Defines the base class of the type siesta_run_class. This module contains all the code necessary to interface setup and run SIESTA.

Function/Subroutine Documentation

siesta_run_construct()

class (siesta_run_class) function, pointer siesta_run::siesta_run_construct	(	integer, intent(in)	run_comm,
		logical, intent(in)	verbose,
		logical, intent(in)	init_mpi,
			close_w
	)

Construct new siesta_run_class object.

Allocates memory and initializes a siesta_run_class object. Performs all the initialization needed to operate SIESTA.

Parameters

[in]	run_comm	MPI Communicator to use.
[in]	verbose	Control the code screen output.
[in]	init_mpi	Instructs if MPI should be initialized.
[in]	close_wout	Instructs if wout file should be closed on deallocate.
[in]	namelist_file	Path to the siesta namelist input file.

Returns

A pointer to a constructed siesta_run_class object.

siesta_run_converge()

subroutine siesta_run::siesta_run_converge

(

class (siesta_run_class), intent(inout)

this

)

Solves the SIESTA equilibrium.

This method converges the siesta_run_class equilibrium. Initializes the evolution module variables and converges the force residual using a diagonal preconditioner. Applies the external island perturbation if possible. Loads restart file before convergence.

Parameters

[in,out]

this

A siesta_run_class instance.

siesta_run_destruct()

subroutine siesta_run::siesta_run_destruct

(

type (siesta_run_class), intent(inout)

this

)

Deconstruct a siesta_run_class object.

Deallocates memory and uninitializes a siesta_run_class object. This also performs the shut down procedures for SIESTA.

Parameters

[in,out]

this

A siesta_run_class instance.

siesta_run_get_1d()

real (dp) function siesta_run::siesta_run_get_1d	(	class (siesta_run_class), intent(in)	this,
		character (len=*), intent(in)	param_name,
		integer, intent(in)	index
	)

Get 1D parameter value.

Parameters

[in,out]	this	siesta_run_class instance.
[in]	param_name	Name of the parameter to set.
[in]	index	Array index of to set the value to.

Returns

Value of the parameter at the index.

siesta_run_sync()

subroutine siesta_run::siesta_run_sync

(

class (siesta_run_class), intent(inout)

this

)

Sync child equilibria.

Parameters

[in,out]

this

A siesta_run_class instance.