qs_loc_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_loc_methods
	Driver for the localization that should be general for all the methods available and all the definition of the spread functional Write centers, spread and cubes only if required and for the selected states The localized functions are copied in the standard mos array for the next use.

Functions/Subroutines
subroutine, public	qs_loc_methods::optimize_loc_berry (method, qs_loc_env, vectors, op_sm_set, zij_fm_set, para_env, cell, weights, ispin, print_loc_section, restricted, nextra, nmo, vectors_2, guess_mos)
	Calculate and optimize the spread functional as calculated from the selected mos and by the definition using the berry phase as given by silvestrelli et al If required the centers and the spreads for each mos selected are calculated from z_ij and printed to file. The centers files is appended if already exists. More...
subroutine, public	qs_loc_methods::optimize_loc_pipek (qs_env, method, qs_loc_env, vectors, zij_fm_set, ispin, print_loc_section)
	... More...
subroutine, public	qs_loc_methods::jacobi_rotation_pipek (zij_fm_set, vectors, sweeps)
	2by2 rotation for the pipek operator in this case the z_ij numbers are reals More...
subroutine, public	qs_loc_methods::centers_spreads_berry (qs_loc_env, zij, nmoloc, cell, weights, ispin, print_loc_section, only_initial_out)
	... More...
subroutine, public	qs_loc_methods::qs_print_cubes (qs_env, mo_coeff, nstates, state_list, centers, print_key, root, ispin, idir, state0, file_position)
	write the cube files for a set of selected states More...
subroutine, public	qs_loc_methods::centers_second_moments_loc (qs_env, qs_loc_env, print_loc_section, ispin)
	Compute the second moments of the centers using the local (non-periodic) pos operators. More...
subroutine, public	qs_loc_methods::centers_second_moments_berry (qs_env, qs_loc_env, print_loc_section, ispin)
	Compute the second moments of the centers using a periodic quadrupole operator. More...