qs_linres_types Module Reference

Type definitiona for linear response calculations. More...

Data Types
type	linres_control_type
	General settings for linear response calculations. More...
type	current_env_type
type	polar_env_type
type	issc_env_type
type	nmr_env_type
type	epr_env_type
type	nablavks_atom_type
type	jrho_atom_type
type	dcdr_env_type
type	vcd_env_type

Functions/Subroutines
subroutine, public	linres_control_release (linres_control)
	...
subroutine, public	get_current_env (current_env, simple_done, simple_converged, full_done, nao, nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_d, p_psi0, rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, chi_pbc, psi0_order)
	...
subroutine, public	get_nmr_env (nmr_env, n_nics, cs_atom_list, do_calc_cs_atom, r_nics, chemical_shift, chemical_shift_loc, chemical_shift_nics_loc, chemical_shift_nics, shift_gapw_radius, do_nics, interpolate_shift)
	...
subroutine, public	get_issc_env (issc_env, issc_on_atom_list, issc_gapw_radius, issc_loc, do_fc, do_sd, do_pso, do_dso, issc, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, matrix_efg, matrix_pso, matrix_dso, matrix_fc)
	...
subroutine, public	set_current_env (current_env, jrho1_atom_set, jrho1_set)
	...
subroutine, public	get_epr_env (epr_env, g_total, g_so, g_soo, nablavks_set, nablavks_atom_set, bind_set, bind_atom_set)
	...
subroutine, public	set_epr_env (epr_env, g_free_factor, g_soo_chicorr_factor, g_soo_factor, g_so_factor, g_so_factor_gapw, g_zke_factor, nablavks_set, nablavks_atom_set)
	...
subroutine, public	deallocate_nablavks_atom_set (nablavks_atom_set)
	...
subroutine, public	deallocate_jrho_atom_set (jrho_atom_set)
	...
subroutine, public	allocate_jrho_atom_rad (jrho1_atom, ispin, nr, na, max_iso_not0)
	...
subroutine, public	set2zero_jrho_atom_rad (jrho1_atom, ispin)
	...
subroutine, public	allocate_jrho_coeff (jrho1_atom_set, iatom, nsotot)
	...
subroutine, public	init_jrho_atom_set (jrho1_atom_set, atomic_kind_set, nspins)
	...
subroutine, public	init_nablavks_atom_set (nablavks_atom_set, atomic_kind_set, qs_kind_set, nspins)
	...
subroutine, public	get_polar_env (polar_env, do_raman, do_periodic, dberry_psi0, polar, psi1_dberry, run_stopped)
	...
subroutine, public	set_polar_env (polar_env, do_raman, do_periodic, dberry_psi0, polar, psi1_dberry, run_stopped)
	...
subroutine, public	polar_env_release (polar_env)
	Deallocate the polar environment.

Detailed Description

Type definitiona for linear response calculations.

Author

MI

Function/Subroutine Documentation

linres_control_release()

subroutine, public qs_linres_types::linres_control_release

(

type(linres_control_type), intent(inout)

linres_control

)

...

Parameters

linres_control

...

Definition at line 381 of file qs_linres_types.F.

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get_current_env()

subroutine, public qs_linres_types::get_current_env	(	type(current_env_type), optional	current_env,
		logical, dimension(6), optional	simple_done,
		logical, dimension(6), optional	simple_converged,
		logical, dimension(:, :), optional, pointer	full_done,
		integer, optional	nao,
		integer, dimension(2), optional	nstates,
		integer, optional	gauge,
		integer, dimension(:), optional, pointer	list_cubes,
		integer, dimension(:, :, :), optional, pointer	statetrueindex,
		character(len=30), optional	gauge_name,
		real(dp), dimension(:, :), optional, pointer	basisfun_center,
		integer, dimension(2), optional	nbr_center,
		type(cp_2d_i_p_type), dimension(:), optional, pointer	center_list,
		type(cp_2d_r_p_type), dimension(:), optional, pointer	centers_set,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_p,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_rxp,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_d,
		type(cp_fm_type), dimension(:, :), optional, pointer	p_psi0,
		type(cp_fm_type), dimension(:, :), optional, pointer	rxp_psi0,
		type(jrho_atom_type), dimension(:), optional, pointer	jrho1_atom_set,
		type(qs_rho_p_type), dimension(:), optional, pointer	jrho1_set,
		real(dp), dimension(3, 3, 2), intent(out), optional	chi_tensor,
		real(dp), dimension(3, 3, 2), intent(out), optional	chi_tensor_loc,
		real(dp), intent(out), optional	gauge_atom_radius,
		type(realspace_grid_type), dimension(:, :), optional, pointer	rs_gauge,
		logical, optional	use_old_gauge_atom,
		logical, optional	chi_pbc,
		type(cp_fm_type), dimension(:), optional, pointer	psi0_order )

...

Parameters

current_env	...
simple_done	...
simple_converged	...
full_done	...
nao	...
nstates	...
gauge	...
list_cubes	...
statetrueindex	...
gauge_name	...
basisfun_center	...
nbr_center	...
center_list	...
centers_set	...
psi1_p	...
psi1_rxp	...
psi1_D	...
p_psi0	...
rxp_psi0	...
jrho1_atom_set	...
jrho1_set	...
chi_tensor	...
chi_tensor_loc	...
gauge_atom_radius	...
rs_gauge	...
use_old_gauge_atom	...
chi_pbc	...
psi0_order	...

Definition at line 423 of file qs_linres_types.F.

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get_nmr_env()

subroutine, public qs_linres_types::get_nmr_env	(	type(nmr_env_type)	nmr_env,
		integer, intent(out), optional	n_nics,
		integer, dimension(:), optional, pointer	cs_atom_list,
		integer, dimension(:), optional, pointer	do_calc_cs_atom,
		real(dp), dimension(:, :), optional, pointer	r_nics,
		real(dp), dimension(:, :, :), optional, pointer	chemical_shift,
		real(dp), dimension(:, :, :), optional, pointer	chemical_shift_loc,
		real(dp), dimension(:, :, :), optional, pointer	chemical_shift_nics_loc,
		real(dp), dimension(:, :, :), optional, pointer	chemical_shift_nics,
		real(dp), intent(out), optional	shift_gapw_radius,
		logical, intent(out), optional	do_nics,
		logical, intent(out), optional	interpolate_shift )

...

Parameters

nmr_env	...
n_nics	...
cs_atom_list	...
do_calc_cs_atom	...
r_nics	...
chemical_shift	...
chemical_shift_loc	...
chemical_shift_nics_loc	...
chemical_shift_nics	...
shift_gapw_radius	...
do_nics	...
interpolate_shift	...

Definition at line 503 of file qs_linres_types.F.

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get_issc_env()

subroutine, public qs_linres_types::get_issc_env	(	type(issc_env_type)	issc_env,
		integer, dimension(:), optional, pointer	issc_on_atom_list,
		real(dp), optional	issc_gapw_radius,
		real(dp), dimension(:, :, :, :, :), optional, pointer	issc_loc,
		logical, optional	do_fc,
		logical, optional	do_sd,
		logical, optional	do_pso,
		logical, optional	do_dso,
		real(dp), dimension(:, :, :, :, :), optional, pointer	issc,
		logical, optional	interpolate_issc,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_efg,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_pso,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_dso,
		type(cp_fm_type), dimension(:), optional, pointer	psi1_fc,
		type(cp_fm_type), dimension(:, :), optional, pointer	efg_psi0,
		type(cp_fm_type), dimension(:, :), optional, pointer	pso_psi0,
		type(cp_fm_type), dimension(:, :), optional, pointer	dso_psi0,
		type(cp_fm_type), dimension(:), optional, pointer	fc_psi0,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_efg,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_pso,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_dso,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_fc )

...

Parameters

issc_env	...
issc_on_atom_list	...
issc_gapw_radius	...
issc_loc	...
do_fc	...
do_sd	...
do_pso	...
do_dso	...
issc	...
interpolate_issc	...
psi1_efg	...
psi1_pso	...
psi1_dso	...
psi1_fc	...
efg_psi0	...
pso_psi0	...
dso_psi0	...
fc_psi0	...
matrix_efg	...
matrix_pso	...
matrix_dso	...
matrix_fc	...

Definition at line 557 of file qs_linres_types.F.

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set_current_env()

subroutine, public qs_linres_types::set_current_env	(	type(current_env_type)	current_env,
		type(jrho_atom_type), dimension(:), optional, pointer	jrho1_atom_set,
		type(qs_rho_p_type), dimension(:), optional, pointer	jrho1_set )

...

Parameters

current_env	...
jrho1_atom_set	...
jrho1_set	...

Definition at line 611 of file qs_linres_types.F.

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get_epr_env()

subroutine, public qs_linres_types::get_epr_env	(	type(epr_env_type)	epr_env,
		real(dp), dimension(:, :), optional, pointer	g_total,
		real(dp), dimension(:, :), optional, pointer	g_so,
		real(dp), dimension(:, :), optional, pointer	g_soo,
		type(qs_rho_p_type), dimension(:, :), optional, pointer	nablavks_set,
		type(nablavks_atom_type), dimension(:), optional, pointer	nablavks_atom_set,
		type(qs_rho_p_type), dimension(:, :), optional, pointer	bind_set,
		type(rho_atom_coeff), dimension(:, :), optional, pointer	bind_atom_set )

...

Parameters

epr_env	...
g_total	...
g_so	...
g_soo	...
nablavks_set	...
nablavks_atom_set	...
bind_set	...
bind_atom_set	...

Definition at line 651 of file qs_linres_types.F.

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set_epr_env()

subroutine, public qs_linres_types::set_epr_env	(	type(epr_env_type)	epr_env,
		real(dp), intent(in), optional	g_free_factor,
		real(dp), intent(in), optional	g_soo_chicorr_factor,
		real(dp), intent(in), optional	g_soo_factor,
		real(dp), intent(in), optional	g_so_factor,
		real(dp), intent(in), optional	g_so_factor_gapw,
		real(dp), intent(in), optional	g_zke_factor,
		type(qs_rho_p_type), dimension(:, :), optional, pointer	nablavks_set,
		type(nablavks_atom_type), dimension(:), optional, pointer	nablavks_atom_set )

...

Parameters

epr_env	...
g_free_factor	...
g_soo_chicorr_factor	...
g_soo_factor	...
g_so_factor	...
g_so_factor_gapw	...
g_zke_factor	...
nablavks_set	...
nablavks_atom_set	...

Definition at line 687 of file qs_linres_types.F.

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deallocate_nablavks_atom_set()

subroutine, public qs_linres_types::deallocate_nablavks_atom_set

(

type(nablavks_atom_type), dimension(:), pointer

nablavks_atom_set

)

...

Parameters

nablavks_atom_set

...

Definition at line 754 of file qs_linres_types.F.

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deallocate_jrho_atom_set()

subroutine, public qs_linres_types::deallocate_jrho_atom_set

(

type(jrho_atom_type), dimension(:), pointer

jrho_atom_set

)

...

Parameters

jrho_atom_set

...

Definition at line 785 of file qs_linres_types.F.

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allocate_jrho_atom_rad()

subroutine, public qs_linres_types::allocate_jrho_atom_rad	(	type(jrho_atom_type), pointer	jrho1_atom,
		integer, intent(in)	ispin,
		integer, intent(in)	nr,
		integer, intent(in)	na,
		integer, intent(in)	max_iso_not0 )

...

Parameters

jrho1_atom	...
ispin	...
nr	...
na	...
max_iso_not0	...

Definition at line 887 of file qs_linres_types.F.

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set2zero_jrho_atom_rad()

subroutine, public qs_linres_types::set2zero_jrho_atom_rad	(	type(jrho_atom_type), pointer	jrho1_atom,
		integer, intent(in)	ispin )

...

Parameters

jrho1_atom	...
ispin	...

Definition at line 945 of file qs_linres_types.F.

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allocate_jrho_coeff()

subroutine, public qs_linres_types::allocate_jrho_coeff	(	type(jrho_atom_type), dimension(:), pointer	jrho1_atom_set,
		integer, intent(in)	iatom,
		integer, intent(in)	nsotot )

...

Parameters

jrho1_atom_set	...
iatom	...
nsotot	...

Definition at line 982 of file qs_linres_types.F.

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init_jrho_atom_set()

subroutine, public qs_linres_types::init_jrho_atom_set	(	type(jrho_atom_type), dimension(:), pointer	jrho1_atom_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer, intent(in)	nspins )

...

Parameters

jrho1_atom_set	...
atomic_kind_set	...
nspins	...

Definition at line 1090 of file qs_linres_types.F.

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init_nablavks_atom_set()

subroutine, public qs_linres_types::init_nablavks_atom_set	(	type(nablavks_atom_type), dimension(:), pointer	nablavks_atom_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	nspins )

...

Parameters

nablavks_atom_set	...
atomic_kind_set	...
qs_kind_set	...
nspins	...

Definition at line 1162 of file qs_linres_types.F.

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get_polar_env()

subroutine, public qs_linres_types::get_polar_env	(	type(polar_env_type), intent(in)	polar_env,
		logical, optional	do_raman,
		logical, optional	do_periodic,
		type(cp_fm_type), dimension(:, :), optional, pointer	dberry_psi0,
		real(dp), dimension(:, :), optional, pointer	polar,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_dberry,
		logical, optional	run_stopped )

...

Parameters

polar_env	...
do_raman	...
do_periodic	...
dBerry_psi0	...
polar	...
psi1_dBerry	...
run_stopped	...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 1241 of file qs_linres_types.F.

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set_polar_env()

subroutine, public qs_linres_types::set_polar_env	(	type(polar_env_type), intent(inout)	polar_env,
		logical, optional	do_raman,
		logical, optional	do_periodic,
		type(cp_fm_type), dimension(:, :), optional, pointer	dberry_psi0,
		real(dp), dimension(:, :), optional, pointer	polar,
		type(cp_fm_type), dimension(:, :), optional, pointer	psi1_dberry,
		logical, optional	run_stopped )

...

Parameters

polar_env	...
do_raman	...
do_periodic	...
dBerry_psi0	...
polar	...
psi1_dBerry	...
run_stopped	...

Definition at line 1271 of file qs_linres_types.F.

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polar_env_release()

subroutine, public qs_linres_types::polar_env_release

(

type(polar_env_type), pointer

polar_env

)

Deallocate the polar environment.

Parameters

polar_env

...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 1298 of file qs_linres_types.F.

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