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)
	...

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 94 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 260 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 298 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 593 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 1397 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 1584 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 1783 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 2992 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ scdm_qrfact()

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

...

Parameters

vectors ...

Definition at line 3029 of file qs_localization_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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()