kpoint_methods Module Reference

Routines needed for kpoint calculation. More...

Functions/Subroutines
subroutine, public	kpoint_initialize (kpoint, particle_set, cell)
	Generate the kpoints and initialize the kpoint environment.
subroutine, public	kpoint_env_initialize (kpoint, para_env, blacs_env, with_aux_fit)
	Initialize the kpoint environment.
subroutine, public	kpoint_initialize_mos (kpoint, mos, added_mos, for_aux_fit)
	Initialize a set of MOs and density matrix for each kpoint (kpoint group)
subroutine, public	kpoint_initialize_mo_set (kpoint)
	...
subroutine, public	kpoint_init_cell_index (kpoint, sab_nl, para_env, dft_control)
	Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
subroutine, public	rskp_transform (rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
	Transformation of real space matrices to a kpoint.
subroutine, public	kpoint_set_mo_occupation (kpoint, smear)
	Given the eigenvalues of all kpoints, calculates the occupation numbers.
subroutine, public	kpoint_density_matrices (kpoint, energy_weighted, for_aux_fit)
	Calculate kpoint density matrices (rho(k), owned by kpoint groups)
subroutine, public	kpoint_density_transform (kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext)
	generate real space density matrices in DBCSR format

Detailed Description

Routines needed for kpoint calculation.

History

2014.07 created [JGH] 2014.11 unified k-point and gamma-point code [Ole Schuett]

Author

JGH

Function/Subroutine Documentation

kpoint_initialize()

subroutine, public kpoint_methods::kpoint_initialize	(	type(kpoint_type), pointer	kpoint,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell
	)

Generate the kpoints and initialize the kpoint environment.

Parameters

kpoint	The kpoint environment
particle_set	Particle types and coordinates
cell	Computational cell information

Definition at line 104 of file kpoint_methods.F.

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kpoint_env_initialize()

subroutine, public kpoint_methods::kpoint_env_initialize	(	type(kpoint_type), intent(inout)	kpoint,
		type(mp_para_env_type), intent(in), target	para_env,
		type(cp_blacs_env_type), intent(in), target	blacs_env,
		logical, intent(in), optional	with_aux_fit
	)

Initialize the kpoint environment.

Parameters

kpoint	Kpoint environment
para_env	...
blacs_env	...
with_aux_fit	...

Definition at line 294 of file kpoint_methods.F.

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kpoint_initialize_mos()

subroutine, public kpoint_methods::kpoint_initialize_mos	(	type(kpoint_type), pointer	kpoint,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		integer, intent(in), optional	added_mos,
		logical, optional	for_aux_fit
	)

Initialize a set of MOs and density matrix for each kpoint (kpoint group)

Parameters

kpoint	Kpoint environment
mos	Reference MOs (global)
added_mos	...
for_aux_fit	...

Definition at line 482 of file kpoint_methods.F.

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kpoint_initialize_mo_set()

subroutine, public kpoint_methods::kpoint_initialize_mo_set

(

type(kpoint_type), pointer

kpoint

)

...

Parameters

kpoint

...

Definition at line 635 of file kpoint_methods.F.

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kpoint_init_cell_index()

subroutine, public kpoint_methods::kpoint_init_cell_index	(	type(kpoint_type), pointer	kpoint,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(mp_para_env_type), pointer	para_env,
		type(dft_control_type), pointer	dft_control
	)

Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.

Parameters

kpoint	Kpoint environment
sab_nl	Defining neighbour list
para_env	Parallel environment
dft_control	...

Definition at line 675 of file kpoint_methods.F.

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rskp_transform()

subroutine, public kpoint_methods::rskp_transform	(	type(dbcsr_type)	rmatrix,
		type(dbcsr_type), optional	cmatrix,
		type(dbcsr_p_type), dimension(:, :), pointer	rsmat,
		integer, intent(in)	ispin,
		real(kind=dp), dimension(3), intent(in)	xkp,
		integer, dimension(:, :, :), pointer	cell_to_index,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		logical, intent(in), optional	is_complex,
		real(kind=dp), intent(in), optional	rs_sign
	)

Transformation of real space matrices to a kpoint.

Parameters

rmatrix	Real part of kpoint matrix
cmatrix	Complex part of kpoint matrix (optional)
rsmat	Real space matrices
ispin	Spin index
xkp	Kpoint coordinates
cell_to_index	mapping of cell indices to RS index
sab_nl	Defining neighbor list
is_complex	Matrix to be transformed is imaginary
rs_sign	Matrix to be transformed is csaled by rs_sign

Definition at line 807 of file kpoint_methods.F.

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kpoint_set_mo_occupation()

subroutine, public kpoint_methods::kpoint_set_mo_occupation	(	type(kpoint_type), pointer	kpoint,
		type(smear_type), pointer	smear
	)

Given the eigenvalues of all kpoints, calculates the occupation numbers.

Parameters

kpoint	Kpoint environment
smear	Smearing information

Definition at line 907 of file kpoint_methods.F.

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kpoint_density_matrices()

subroutine, public kpoint_methods::kpoint_density_matrices	(	type(kpoint_type), pointer	kpoint,
		logical, optional	energy_weighted,
		logical, optional	for_aux_fit
	)

Calculate kpoint density matrices (rho(k), owned by kpoint groups)

Parameters

kpoint	kpoint environment
energy_weighted	calculate energy weighted density matrix
for_aux_fit	...

Definition at line 1018 of file kpoint_methods.F.

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kpoint_density_transform()

subroutine, public kpoint_methods::kpoint_density_transform	(	type(kpoint_type), pointer	kpoint,
		type(dbcsr_p_type), dimension(:, :)	denmat,
		logical, intent(in)	wtype,
		type(dbcsr_type), pointer	tempmat,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(cp_fm_type), dimension(:), intent(in)	fmwork,
		logical, optional	for_aux_fit,
		type(cp_fm_type), dimension(:, :, :), intent(in), optional	pmat_ext
	)

generate real space density matrices in DBCSR format

Parameters

kpoint	Kpoint environment
denmat	Real space (DBCSR) density matrices
wtype	True = energy weighted density matrix False = normal density matrix
tempmat	DBCSR matrix to be used as template
sab_nl	...
fmwork	FM work matrices (kpoint group)
for_aux_fit	...
pmat_ext	...

Definition at line 1142 of file kpoint_methods.F.

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