Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient. More...

Functions/Subroutines
subroutine, public	approx_l1_norm_sd (c, iterations, eps, converged, sweeps)
	...

subroutine, public	initialize_weights (cell, weights)
	...

subroutine, public	jacobi_rotations (weights, zij, vectors, para_env, max_iter, eps_localization, sweeps, out_each, target_time, start_time, restricted)
	wrapper for the jacobi routines, should be removed if jacobi_rot_para can deal with serial para_envs.

subroutine, public	jacobi_cg_edf_ls (para_env, weights, zij, vectors, max_iter, eps_localization, iter, out_each, nextra, do_cg, nmo, vectors_2, mos_guess)
	combine jacobi rotations (serial) and conjugate gradient with golden section line search for partially occupied wannier functions

subroutine, public	rotate_orbitals (rmat, vectors)
	...

subroutine, public	crazy_rotations (weights, zij, vectors, max_iter, max_crazy_angle, crazy_scale, crazy_use_diag, eps_localization, iterations, converged)
	yet another crazy try, computes the angles needed to rotate the orbitals first and rotates them all at the same time (hoping for the best of course)

subroutine, public	direct_mini (weights, zij, vectors, max_iter, eps_localization, iterations)
	use the exponential parametrization as described in to perform a direct mini Gerd Berghold et al. PRB 61 (15), pag. 10040 (2000) none of the input is modified for the time being, just finds the rotations that minimizes, and throws it away afterwards :-) apart from being expensive and not cleaned, this works fine useful to try different spread functionals

subroutine, public	zij_matrix (vectors, op_sm_set, zij_fm_set)
	...

subroutine, public	scdm_qrfact (vectors)
	...

subroutine, public	cardoso_souloumiac (weights, zij, max_iter, eps_localization, sweeps, out_each, vectors)
	Achieves minimisation of the spread functional by simultaneous diagonalisation with Jacobi rotations as presented in Cardoso & Souloumiac, SIAM J. Matrix Anal. Appl., 17(1), 161. Generalizes the Jacobi algorithm to complex matrices.

subroutine, public	cardoso_souloumiac_pipek (zij, vec, sweeps, max_iter, eps, out_each)
	Pipek-Mezey version of the Cardoso-Souloumiac PADE algorithm for complex-valued matrices.

Detailed Description

Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.

History: Initial parallellization of jacobi (JVDV 07.2003) direct minimization using exponential parametrization (JVDV 09.2003) crazy rotations go fast (JVDV 10.2003)

Author: CJM (04.2003)

Function/Subroutine Documentation

◆ approx_l1_norm_sd()

subroutine, public qs_localization_methods::approx_l1_norm_sd	(	type(cp_fm_type), intent(in)	c,
		integer, intent(in)	iterations,
		real(kind=dp), intent(in)	eps,
		logical, intent(inout)	converged,
		integer, intent(inout)	sweeps
	)

...

Parameters

C	...
iterations	...
eps	...
converged	...
sweeps	...

Definition at line 101 of file qs_localization_methods.F.

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◆ initialize_weights()

subroutine, public qs_localization_methods::initialize_weights	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	weights
	)

...

Parameters

cell	...
weights	...

Definition at line 267 of file qs_localization_methods.F.

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◆ jacobi_rotations()

subroutine, public qs_localization_methods::jacobi_rotations	(	real(kind=dp), dimension(:), intent(in)	weights,
		type(cp_fm_type), dimension(:, :), intent(in)	zij,
		type(cp_fm_type), intent(in)	vectors,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_localization,
		integer	sweeps,
		integer, intent(in)	out_each,
		real(dp)	target_time,
		real(dp)	start_time,
		integer	restricted
	)

wrapper for the jacobi routines, should be removed if jacobi_rot_para can deal with serial para_envs.

Parameters

weights	...
zij	...
vectors	...
para_env	...
max_iter	...
eps_localization	...
sweeps	...
out_each	...
target_time	...
start_time	...
restricted	...

History

Author: Joost VandeVondele (02.2010)

Definition at line 305 of file qs_localization_methods.F.

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◆ jacobi_cg_edf_ls()

subroutine, public qs_localization_methods::jacobi_cg_edf_ls	(	type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:), intent(in)	weights,
		type(cp_fm_type), dimension(:, :), intent(in)	zij,
		type(cp_fm_type), intent(in)	vectors,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_localization,
		integer	iter,
		integer, intent(in)	out_each,
		integer, intent(in)	nextra,
		logical, intent(in)	do_cg,
		integer, intent(in), optional	nmo,
		type(cp_fm_type), intent(in), optional	vectors_2,
		type(cp_fm_type), intent(in), optional	mos_guess
	)

combine jacobi rotations (serial) and conjugate gradient with golden section line search for partially occupied wannier functions

Parameters

para_env	...
weights	...
zij	...
vectors	...
max_iter	...
eps_localization	...
iter	...
out_each	...
nextra	...
do_cg	...
nmo	...
vectors_2	...
mos_guess	...

Definition at line 602 of file qs_localization_methods.F.

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◆ rotate_orbitals()

subroutine, public qs_localization_methods::rotate_orbitals	(	type(cp_fm_type), intent(in)	rmat,
		type(cp_fm_type), intent(in)	vectors
	)

...

Parameters

rmat	...
vectors	...

Definition at line 1407 of file qs_localization_methods.F.

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◆ crazy_rotations()

subroutine, public qs_localization_methods::crazy_rotations	(	real(kind=dp), dimension(:), intent(in)	weights,
		type(cp_fm_type), dimension(:, :), intent(in)	zij,
		type(cp_fm_type), intent(in)	vectors,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	max_crazy_angle,
		real(kind=dp)	crazy_scale,
		logical	crazy_use_diag,
		real(kind=dp), intent(in)	eps_localization,
		integer	iterations,
		logical, intent(out), optional	converged
	)

yet another crazy try, computes the angles needed to rotate the orbitals first and rotates them all at the same time (hoping for the best of course)

Parameters

weights	...
zij	...
vectors	...
max_iter	...
max_crazy_angle	...
crazy_scale	...
crazy_use_diag	...
eps_localization	...
iterations	...
converged	...

Definition at line 1613 of file qs_localization_methods.F.

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◆ direct_mini()

subroutine, public qs_localization_methods::direct_mini	(	real(kind=dp), dimension(:), intent(in)	weights,
		type(cp_fm_type), dimension(:, :), intent(in)	zij,
		type(cp_fm_type), intent(in)	vectors,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_localization,
		integer	iterations
	)

use the exponential parametrization as described in to perform a direct mini Gerd Berghold et al. PRB 61 (15), pag. 10040 (2000) none of the input is modified for the time being, just finds the rotations that minimizes, and throws it away afterwards :-) apart from being expensive and not cleaned, this works fine useful to try different spread functionals

Parameters

weights	...
zij	...
vectors	...
max_iter	...
eps_localization	...
iterations	...

Definition at line 1812 of file qs_localization_methods.F.

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◆ zij_matrix()

subroutine, public qs_localization_methods::zij_matrix	(	type(cp_fm_type), intent(in)	vectors,
		type(dbcsr_p_type), dimension(:, :), pointer	op_sm_set,
		type(cp_fm_type), dimension(:, :), intent(in)	zij_fm_set
	)

...

Parameters

vectors	...
op_sm_set	...
zij_fm_set	...

Definition at line 3021 of file qs_localization_methods.F.

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◆ scdm_qrfact()

subroutine, public qs_localization_methods::scdm_qrfact ( type(cp_fm_type), intent(in) vectors )

...

Parameters

vectors ...

Definition at line 3058 of file qs_localization_methods.F.

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◆ cardoso_souloumiac()

subroutine, public qs_localization_methods::cardoso_souloumiac	(	real(kind=dp), dimension(:), intent(in)	weights,
		type(cp_cfm_type), dimension(:, :), intent(inout)	zij,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_localization,
		integer	sweeps,
		integer, intent(in)	out_each,
		type(cp_cfm_type), pointer	vectors
	)

Achieves minimisation of the spread functional by simultaneous diagonalisation with Jacobi rotations as presented in Cardoso & Souloumiac, SIAM J. Matrix Anal. Appl., 17(1), 161. Generalizes the Jacobi algorithm to complex matrices.

Parameters

weights	array of weights for calculating the total spread
zij	spread operator matrices
max_iter	maximum number iterations
eps_localization	numerical tolerance
sweeps	counts number of sweeps required
out_each	how often to print info
vectors	complex vectors to be localized

History: 2020-04 created [LS]

Author: Lukas Schreder

Definition at line 3129 of file qs_localization_methods.F.

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◆ cardoso_souloumiac_pipek()

subroutine, public qs_localization_methods::cardoso_souloumiac_pipek	(	type(cp_cfm_type), dimension(:, :), pointer	zij,
		type(cp_cfm_type), pointer	vec,
		integer	sweeps,
		integer	max_iter,
		real(dp)	eps,
		integer	out_each
	)

Pipek-Mezey version of the Cardoso-Souloumiac PADE algorithm for complex-valued matrices.

Parameters

zij	spread operator matrices
vec	complex vectors to be localised
sweeps	counts number of sweeps required
max_iter	maximum number iterations
eps	numerical tolerance
out_each	how often to print info

History: 2020-04 created [LS]

Author: Lukas Schreder

Definition at line 3240 of file qs_localization_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ approx_l1_norm_sd()

◆ initialize_weights()

◆ jacobi_rotations()

◆ jacobi_cg_edf_ls()

◆ rotate_orbitals()

◆ crazy_rotations()

◆ direct_mini()

◆ zij_matrix()

◆ scdm_qrfact()

◆ cardoso_souloumiac()

◆ cardoso_souloumiac_pipek()