Some utilities for the construction of the localization environment. More...

Functions/Subroutines
subroutine, public	retain_history (mo_loc_history, mo_loc)
	copy old mos to new ones, allocating as necessary
subroutine, public	qs_loc_env_init (qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, loc_coeff, mo_loc_history)
	allocates the data, and initializes the operators
subroutine, public	compute_berry_operator (qs_env, cell, op_sm_set, dim_op)
	Computes the reciprocal-space operators used by Berry localization. The operators contain the contracted AO matrix elements of cos(kr) and sin(kr) for reciprocal vectors selected from the cell. This routine preserves the historical localization interface and delegates the AO assembly to qs_operators_ao::build_exp_ikr_matrix.
subroutine, public	loc_write_restart (qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
	...
subroutine, public	qs_loc_control_init (qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
	initializes everything needed for localization of the HOMOs
subroutine, public	qs_loc_init (qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
	initializes everything needed for localization of the molecular orbitals
subroutine, public	set_loc_centers (localized_wfn_control, nmoloc, nspins)
	create the center and spread array and the file names for the output
subroutine, public	set_loc_wfn_lists (localized_wfn_control, nmoloc, nmo, nspins, my_spin)
	create the lists of mos that are taken into account

Detailed Description

Some utilities for the construction of the localization environment.

Author: MI (05-2005)

Function/Subroutine Documentation

◆ retain_history()

subroutine, public qs_loc_utils::retain_history	(	type(cp_fm_type), dimension(:), pointer	mo_loc_history,
		type(cp_fm_type), dimension(:), intent(in)	mo_loc )

copy old mos to new ones, allocating as necessary

Parameters

mo_loc_history	...
mo_loc	...

Definition at line 94 of file qs_loc_utils.F.

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◆ qs_loc_env_init()

subroutine, public qs_loc_utils::qs_loc_env_init	(	type(qs_loc_env_type), pointer	qs_loc_env,
		type(localized_wfn_control_type), pointer	localized_wfn_control,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in), optional	myspin,
		logical, intent(in), optional	do_localize,
		type(cp_fm_type), dimension(:), intent(in), optional	loc_coeff,
		type(cp_fm_type), dimension(:), optional, pointer	mo_loc_history )

allocates the data, and initializes the operators

Parameters

qs_loc_env	new environment for the localization calculations
localized_wfn_control	variables and directives for the localization
qs_env	the qs_env in which the qs_env lives
myspin	...
do_localize	...
loc_coeff	...
mo_loc_history	...

History: 04.2005 created [MI]

Author: MI

Note: similar to the old one, but not quite

Definition at line 213 of file qs_loc_utils.F.

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◆ compute_berry_operator()

subroutine, public qs_loc_utils::compute_berry_operator	(	type(qs_environment_type), pointer	qs_env,
		type(cell_type), pointer	cell,
		type(dbcsr_p_type), dimension(:, :), pointer	op_sm_set,
		integer	dim_op )

Computes the reciprocal-space operators used by Berry localization. The operators contain the contracted AO matrix elements of cos(k*r) and sin(k*r) for reciprocal vectors selected from the cell. This routine preserves the historical localization interface and delegates the AO assembly to qs_operators_ao::build_exp_ikr_matrix.

Parameters

qs_env	the qs_env in which the qs_env lives
cell	cell used to generate the reciprocal vectors and fold positions
op_sm_set	cosine and sine operator storage
dim_op	number of reciprocal vectors, either 3 or 6

History: 04.2005 created [MI] 04.2018 wrapped old code [RZK, ZL]

Author: MI

Note: The supplied cell is also used for coordinate folding and its periodicity is temporarily set to three dimensions during assembly.

Definition at line 486 of file qs_loc_utils.F.

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◆ loc_write_restart()

subroutine, public qs_loc_utils::loc_write_restart	(	type(qs_loc_env_type), pointer	qs_loc_env,
		type(section_vals_type), pointer	section,
		type(mo_set_type), dimension(:), pointer	mo_array,
		type(cp_fm_type), dimension(:), intent(in)	coeff_localized,
		logical, intent(in)	do_homo,
		type(cp_1d_r_p_type), dimension(:), optional, pointer	evals,
		logical, intent(in), optional	do_mixed )

...

Parameters

qs_loc_env	...
section	...
mo_array	...
coeff_localized	...
do_homo	...
evals	...
do_mixed	...

Definition at line 525 of file qs_loc_utils.F.

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◆ qs_loc_control_init()

subroutine, public qs_loc_utils::qs_loc_control_init	(	type(qs_loc_env_type), pointer	qs_loc_env,
		type(section_vals_type), pointer	loc_section,
		logical, intent(in)	do_homo,
		logical, intent(in), optional	do_mixed,
		logical, intent(in), optional	do_xas,
		integer, intent(in), optional	nloc_xas,
		integer, intent(in), optional	spin_xas )

initializes everything needed for localization of the HOMOs

Parameters

qs_loc_env	...
loc_section	...
do_homo	...
do_mixed	...
do_xas	...
nloc_xas	...
spin_xas	...

History: 2009 created

Definition at line 835 of file qs_loc_utils.F.

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◆ qs_loc_init()

subroutine, public qs_loc_utils::qs_loc_init	(	type(qs_environment_type), pointer	qs_env,
		type(qs_loc_env_type), pointer	qs_loc_env,
		type(section_vals_type), pointer	localize_section,
		type(cp_fm_type), dimension(:), intent(inout)	mos_localized,
		logical, optional	do_homo,
		logical, optional	do_mo_cubes,
		type(cp_fm_type), dimension(:), optional, pointer	mo_loc_history,
		type(cp_1d_r_p_type), dimension(:), optional, pointer	evals,
		real(kind=dp), intent(in), optional	tot_zeff_corr,
		logical, optional	do_mixed )

initializes everything needed for localization of the molecular orbitals

Parameters

qs_env	...
qs_loc_env	...
localize_section	...
mos_localized	...
do_homo	...
do_mo_cubes	...
mo_loc_history	...
evals	...
tot_zeff_corr	...
do_mixed	...

Definition at line 878 of file qs_loc_utils.F.

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◆ set_loc_centers()

subroutine, public qs_loc_utils::set_loc_centers	(	type(localized_wfn_control_type)	localized_wfn_control,
		integer, dimension(2), intent(in)	nmoloc,
		integer, intent(in)	nspins )

create the center and spread array and the file names for the output

Parameters

localized_wfn_control	...
nmoloc	...
nspins	...

History: 04.2005 created [MI]

Definition at line 1434 of file qs_loc_utils.F.

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◆ set_loc_wfn_lists()

subroutine, public qs_loc_utils::set_loc_wfn_lists	(	type(localized_wfn_control_type)	localized_wfn_control,
		integer, dimension(2), intent(in)	nmoloc,
		integer, dimension(2), intent(in)	nmo,
		integer, intent(in)	nspins,
		integer, intent(in), optional	my_spin )

create the lists of mos that are taken into account

Parameters

localized_wfn_control	...
nmoloc	...
nmo	...
nspins	...
my_spin	...

History: 04.2005 created [MI]

Definition at line 1459 of file qs_loc_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ retain_history()

◆ qs_loc_env_init()

◆ compute_berry_operator()

◆ loc_write_restart()

◆ qs_loc_control_init()

◆ qs_loc_init()

◆ set_loc_centers()

◆ set_loc_wfn_lists()