qs_localization_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_localization_methods::approx_l1_norm_sd (C, iterations, eps, converged, sweeps)
	... More...
subroutine, public	qs_localization_methods::initialize_weights (cell, weights)
	... More...
subroutine, public	qs_localization_methods::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. More...
subroutine, public	qs_localization_methods::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 More...
subroutine, public	qs_localization_methods::rotate_orbitals (rmat, vectors)
	... More...
subroutine, public	qs_localization_methods::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) More...
subroutine, public	qs_localization_methods::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 More...
subroutine, public	qs_localization_methods::zij_matrix (vectors, op_sm_set, zij_fm_set)
	... More...
subroutine, public	qs_localization_methods::scdm_qrfact (vectors)
	... More...