states_elec_io_oct_m Module Reference

This module defines routines to write information about states. More...

Detailed Description

This module defines routines to write information about states.

Functions/Subroutines
subroutine, public	states_elec_write_eigenvalues (nst, st, space, kpoints, error, st_start, compact, iunit, namespace)
	write the eigenvalues for some states to a file. More...
subroutine, public	states_elec_write_gaps (iunit, st, space)
	calculate gaps and write to a file. More...
subroutine, public	states_elec_write_tpa (dir, namespace, space, mesh, st)
	calculate the transition potential and write to a file More...
subroutine, public	states_elec_write_bandstructure (dir, namespace, nst, st, ions, mesh, kpoints, phase, vec_pot, vec_pot_var)
	calculate and write the bandstructure More...

Function/Subroutine Documentation

states_elec_write_eigenvalues()

subroutine, public states_elec_io_oct_m::states_elec_write_eigenvalues	(	integer, intent(in)	nst,
		type(states_elec_t), intent(in)	st,
		class(space_t), intent(in)	space,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:,:), intent(in), optional	error,
		integer, intent(in), optional	st_start,
		logical, intent(in), optional	compact,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

write the eigenvalues for some states to a file.

Parameters

[in]	nst	number of states to write
[in]	st	the states object
[in]	space	information about spatial dimensions
[in]	kpoints	the k-point list
[in]	error	optional: error for each state; dimension (1:nst, 1:st%d%nik)
[in]	st_start	optional: first state to write
[in]	compact	optional flag: write in compact form
[in]	iunit	optional file unit
[in]	namespace	optional namespace

Definition at line 165 of file states_elec_io.F90.

states_elec_write_gaps()

subroutine, public states_elec_io_oct_m::states_elec_write_gaps	(	integer, intent(in)	iunit,
		type(states_elec_t), intent(in)	st,
		class(space_t), intent(in)	space
	)

calculate gaps and write to a file.

Parameters

[in]	iunit	file unit
[in]	st	the states object
[in]	space	spatial dimensions

Definition at line 464 of file states_elec_io.F90.

states_elec_write_tpa()

subroutine, public states_elec_io_oct_m::states_elec_write_tpa	(	character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st
	)

calculate the transition potential and write to a file

This is enabled when 'tpa' is set in the 'Output' input variable.

Parameters

[in]	dir	folder into which to write the file
[in]	space	spatial dimensions
[in]	mesh	underlying mesh
[in]	st	the states object

Definition at line 540 of file states_elec_io.F90.

states_elec_write_bandstructure()

subroutine, public states_elec_io_oct_m::states_elec_write_bandstructure	(	character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	nst,
		type(states_elec_t), intent(in)	st,
		type(ions_t), intent(in), target	ions,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints,
		type(phase_t), intent(in)	phase,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var
	)

calculate and write the bandstructure

Parameters

[in]	dir	folder into which to write the file
[in]	nst	number of states to consider
[in]	st	the states object
[in]	ions	the ions
[in]	mesh	underlying mesh
[in]	kpoints	the list of k-points
[in]	phase	the phase factor for orbital sets
[in]	vec_pot	optional const. vector potential; dimension (1:mesh%box%dim)
[in]	vec_pot_var	optional vector potential; dimensions (1:mesh%box%dim, 1:os%sphere%ns)

Definition at line 750 of file states_elec_io.F90.