kpoint_io Module Reference

Restart file for k point calculations. More...

Functions/Subroutines
subroutine, public	write_kpoints_restart (denmat, kpoints, scf_env, dft_section, particle_set, qs_kind_set)
	...
integer function, dimension(3), public	get_cell (ic, cell_to_index)
	...
subroutine, public	write_kpoints_file_header (qs_kind_set, particle_set, ires)
	...
subroutine, public	read_kpoints_restart (denmat, kpoints, fmwork, natom, para_env, id_nr, dft_section, natom_mismatch)
	...

Detailed Description

Restart file for k point calculations.

History

Author

JGH (30.09.2015)

Function/Subroutine Documentation

write_kpoints_restart()

subroutine, public kpoint_io::write_kpoints_restart	(	type(dbcsr_p_type), dimension(:, :), pointer	denmat,
		type(kpoint_type), pointer	kpoints,
		type(qs_scf_env_type), pointer	scf_env,
		type(section_vals_type), pointer	dft_section,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set
	)

...

Parameters

denmat	...
kpoints	...
scf_env	...
dft_section	...
particle_set	...
qs_kind_set	...

Definition at line 74 of file kpoint_io.F.

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get_cell()

integer function, dimension(3), public kpoint_io::get_cell	(	integer, intent(in)	ic,
		integer, dimension(:, :, :), pointer	cell_to_index
	)

...

Parameters

ic	...
cell_to_index	...

Returns

...

Definition at line 155 of file kpoint_io.F.

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write_kpoints_file_header()

subroutine, public kpoint_io::write_kpoints_file_header	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		integer	ires
	)

...

Parameters

qs_kind_set	...
particle_set	...
ires	...

Definition at line 184 of file kpoint_io.F.

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read_kpoints_restart()

subroutine, public kpoint_io::read_kpoints_restart	(	type(dbcsr_p_type), dimension(:, :), pointer	denmat,
		type(kpoint_type), pointer	kpoints,
		type(cp_fm_type), dimension(:), intent(inout)	fmwork,
		integer, intent(in)	natom,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	id_nr,
		type(section_vals_type), pointer	dft_section,
		logical, intent(out)	natom_mismatch
	)

...

Parameters

denmat	...
kpoints	...
fmwork	...
natom	...
para_env	...
id_nr	...
dft_section	...
natom_mismatch	...

Definition at line 296 of file kpoint_io.F.

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