siesta_state Module Reference

This file contains subroutines for aupdating from t to t + delta_t the magnetic field and pressure as part of the SIESTA project. Stores updated values of JPMN*H, JBSUBXMN*H in Quantities Module. More...

Functions/Subroutines
subroutine	update_state (lprint, fsq_total, ftol)
	Update the SIESTA state. More...
subroutine	updatefields (jbsupsmnh, jbsupumnh, jbsupvmnh, jpmnh,
	Update the magentic and pressure for the current SIESTA state. More...
subroutine	update_diagnostics (jbsupsmnh, jbsupumnh, jbsupvmnh,
	Write SIESTA diagnostic (screen) output per iteration. More...
subroutine	clear_field_perts
	Reset the perturbations of the SIESTA state.

Variables
logical, public	lfirst = .true.
	Flag to indicate that this was the first run.

Detailed Description

This file contains subroutines for aupdating from t to t + delta_t the magnetic field and pressure as part of the SIESTA project. Stores updated values of JPMN*H, JBSUBXMN*H in Quantities Module.

Function/Subroutine Documentation

update_diagnostics()

subroutine siesta_state::update_diagnostics	(		jbsupsmnh,
			jbsupumnh,
			jbsupvmnh
	)

Write SIESTA diagnostic (screen) output per iteration.

Parameters

[in]	jbsupsmnh	Contravariant magnetic field in the s direction.
[in]	jbsupumnh	Contravariant magnetic field in the u direction.
[in]	jbsupvmnh	Contravariant magnetic field in the v direction.
[in]	jpmnh	Pressure Fourier coeffients.
[out]	bs	FIXME: UNKNOWN
[out]	bu	FIXME: UNKNOWN
[out]	bsbu_ratio	FIXME: UNKNOWN
[in,out]	pwr_spec	FIXME: UNKNOWN
[in]	iparity	Fourier parity.

update_state()

subroutine siesta_state::update_state	(	logical, intent(in)	lprint,
		real (dp), intent(in)	fsq_total,
		real (dp), intent(in)	ftol
	)

Update the SIESTA state.

Adds the perturbation to the field. This is called before taking the next step.

Parameters

[in]	lprint	Controls screen output.
[in]	fsq_total	Total force residual.
[in]	ftol	Force residual tolarance.

updatefields()

subroutine siesta_state::updatefields	(		jbsupsmnh,
			jbsupumnh,
			jbsupvmnh,
		real (dp), dimension(:,:,:), intent(inout), allocatable	jpmnh
	)

Update the magentic and pressure for the current SIESTA state.

Parameters

[in,out]	jbsupsmnh	Contravariant magnetic field in the s direction.
[in,out]	jbsupumnh	Contravariant magnetic field in the u direction.
[in,out]	jbsupvmnh	Contravariant magnetic field in the v direction.
[in,out]	jpmnh	Pressure Fourier coeffients.
[in,out]	djbsupsmnh	Contravariant magnetic field perturbation in the s direction.
[in,out]	djbsupumnh	Contravariant magnetic field perturbation in the u direction.
[in,out]	djbsupvmnh	Contravariant magnetic field perturbation in the v direction.
[in,out]	djpmnh	Pressure perturbation.