output_oct_m Module Reference

this module contains the output system More...

Detailed Description

this module contains the output system

Functions/Subroutines
subroutine, public	output_init (outp, namespace, space, st, gr, nst, ks)
subroutine, public	output_all (outp, namespace, space, dir, gr, ions, iter, st, hm, ks)
subroutine	output_localization_funct (outp, namespace, space, dir, st, hm, gr, ions, iter)
subroutine	calc_electronic_pressure (st, hm, gr, pressure)
subroutine	output_energy_density (outp, namespace, space, dir, hm, ks, st, ions, gr)
logical function, public	output_need_exchange (outp)
subroutine	output_dftu_orbitals (outp, dir, namespace, space, this, st, mesh, ions, has_phase)
logical function, public	output_needs_current (outp, states_are_real)
subroutine	output_etsf (outp, namespace, space, dir, st, gr, kpoints, ions, iter)
	To create an etsf file one has to do the following: More...
subroutine, public	output_states (outp, namespace, space, dir, st, gr, ions, hm, iter)
subroutine, public	output_current_flow (outp, namespace, space, dir, gr, st, kpoints)
subroutine, public	output_hamiltonian (outp, namespace, space, dir, hm, st, der, ions, gr, iter, grp)
subroutine, public	output_scalar_pot (outp, namespace, space, dir, mesh, ions, ext_partners, time)
subroutine	output_xc_torque (outp, namespace, dir, mesh, hm, st, ions, space)
subroutine, public	zoutput_lr (outp, namespace, space, dir, st, mesh, lr, idir, isigma, ions, pert_unit)
subroutine, public	doutput_lr (outp, namespace, space, dir, st, mesh, lr, idir, isigma, ions, pert_unit)

Function/Subroutine Documentation

output_init()

subroutine, public output_oct_m::output_init	(	type(output_t), intent(out)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(states_elec_t), intent(in)	st,
		type(grid_t), intent(in)	gr,
		integer, intent(in)	nst,
		type(v_ks_t), intent(inout)	ks
	)

Definition at line 207 of file output.F90.

output_all()

subroutine, public output_oct_m::output_all	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	iter,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(v_ks_t), intent(inout)	ks
	)

Definition at line 492 of file output.F90.

output_localization_funct()

subroutine output_oct_m::output_localization_funct ( type(output_t), intent(in)  outp, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, character(len=*), intent(in)  dir, type(states_elec_t), intent(inout)  st, type(hamiltonian_elec_t), intent(in)  hm, type(grid_t), intent(in)  gr, type(ions_t), intent(in)  ions, integer, intent(in)  iter  )

private

Definition at line 644 of file output.F90.

calc_electronic_pressure()

subroutine output_oct_m::calc_electronic_pressure ( type(states_elec_t), intent(inout)  st, type(hamiltonian_elec_t), intent(in)  hm, type(grid_t), intent(in)  gr, real(real64), dimension(:), intent(out)  pressure  )

private

Definition at line 760 of file output.F90.

output_energy_density()

subroutine output_oct_m::output_energy_density ( type(output_t), intent(in)  outp, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, character(len=*), intent(in)  dir, type(hamiltonian_elec_t), intent(in)  hm, type(v_ks_t), intent(inout)  ks, type(states_elec_t), intent(in)  st, type(ions_t), intent(in)  ions, type(grid_t), intent(in)  gr  )

private

Definition at line 808 of file output.F90.

output_need_exchange()

logical function, public output_oct_m::output_need_exchange

(

type(output_t), intent(in)

outp

)

Definition at line 875 of file output.F90.

output_dftu_orbitals()

subroutine output_oct_m::output_dftu_orbitals ( type(output_t), intent(in)  outp, character(len=*), intent(in)  dir, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(lda_u_t), intent(in)  this, type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  mesh, type(ions_t), intent(in)  ions, logical, intent(in)  has_phase  )

private

Definition at line 885 of file output.F90.

output_needs_current()

logical function, public output_oct_m::output_needs_current	(	type(output_t), intent(in)	outp,
		logical, intent(in)	states_are_real
	)

Definition at line 978 of file output.F90.

output_etsf()

subroutine output_oct_m::output_etsf ( type(output_t), intent(in)  outp, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, character(len=*), intent(in)  dir, type(states_elec_t), intent(in)  st, type(grid_t), intent(in)  gr, type(kpoints_t), intent(in)  kpoints, type(ions_t), intent(in)  ions, integer, intent(in)  iter  )

private

To create an etsf file one has to do the following:

• Calculate the dimensions and the flags with the _dims functions for all sets of values.
• Init the data file with the flags and the dims.
• Call the _write functions for all sets.
• Close the file.

Note

to keep things clean, new data MUST be added following this scheme and using functions.

Definition at line 1029 of file output.F90.

output_states()

subroutine, public output_oct_m::output_states	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(states_elec_t), intent(in)	st,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	iter
	)

Definition at line 1088 of file output.F90.

output_current_flow()

subroutine, public output_oct_m::output_current_flow	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 1276 of file output.F90.

output_hamiltonian()

subroutine, public output_oct_m::output_hamiltonian	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(states_elec_t), intent(inout)	st,
		type(derivatives_t), intent(in)	der,
		type(ions_t), intent(in)	ions,
		type(grid_t), intent(in)	gr,
		integer, intent(in)	iter,
		type(mpi_grp_t), intent(in), optional	grp
	)

Parameters

[in]

grp

the group that shares the same data, must contain the domains group

Definition at line 1384 of file output.F90.

output_scalar_pot()

subroutine, public output_oct_m::output_scalar_pot	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		class(mesh_t), intent(in)	mesh,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		real(real64), intent(in), optional	time
	)

Definition at line 1666 of file output.F90.

output_xc_torque()

subroutine output_oct_m::output_xc_torque ( type(output_t), intent(in)  outp, type(namespace_t), intent(in)  namespace, character(len=*), intent(in)  dir, class(mesh_t), intent(in)  mesh, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, type(ions_t), intent(in)  ions, class(space_t), intent(in)  space  )

private

Definition at line 1703 of file output.F90.

zoutput_lr()

subroutine, public output_oct_m::zoutput_lr	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lr_t), intent(in)	lr,
		integer, intent(in)	idir,
		integer, intent(in)	isigma,
		type(ions_t), intent(in)	ions,
		type(unit_t), intent(in)	pert_unit
	)

Parameters

[in]	idir	direction of perturbation
[in]	pert_unit	unit for perturbation

Definition at line 1810 of file output.F90.

doutput_lr()

subroutine, public output_oct_m::doutput_lr	(	type(output_t), intent(in)	outp,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		character(len=*), intent(in)	dir,
		type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lr_t), intent(in)	lr,
		integer, intent(in)	idir,
		integer, intent(in)	isigma,
		type(ions_t), intent(in)	ions,
		type(unit_t), intent(in)	pert_unit
	)

Parameters

[in]	idir	direction of perturbation
[in]	pert_unit	unit for perturbation

Definition at line 2079 of file output.F90.