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 Berry operator for periodic systems used to define the spread of the MOS Here the matrix elements of the type <mu\|cos(kr)\|nu> and <mu\|sin(kr)\|nu> are computed, where mu and nu are the contracted basis functions. Namely the Berry operator is exp(ikr) k is defined somewhere the pair lists are exploited and sparse matrixes are constructed.

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 111 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 230 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 Berry operator for periodic systems used to define the spread of the MOS Here the matrix elements of the type <mu|cos(kr)|nu> and <mu|sin(kr)|nu> are computed, where mu and nu are the contracted basis functions. Namely the Berry operator is exp(ikr) k is defined somewhere the pair lists are exploited and sparse matrixes are constructed.

Parameters

qs_env	the qs_env in which the qs_env lives
cell	...
op_sm_set	...
dim_op	...

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

Author: MI

Note: The intgrals are computed analytically using the primitives GTO The contraction is performed block-wise

Definition at line 484 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 699 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 1004 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 1047 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 1600 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 1625 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()