qs_loc_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_loc_utils
	Some utilities for the construction of the localization environment.

Functions/Subroutines
subroutine, public	qs_loc_utils::retain_history (mo_loc_history, mo_loc)
	copy old mos to new ones, allocating as necessary
subroutine, public	qs_loc_utils::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	qs_loc_utils::compute_berry_operator (qs_env, cell, op_sm_set, dim_op)
	Computes the reciprocal-space operators used by Berry localization. The operators contain the contracted AO matrix elements of cos(k*r) and sin(k*r) for reciprocal vectors selected from the cell. This routine preserves the historical localization interface and delegates the AO assembly to qs_operators_ao::build_exp_ikr_matrix.
subroutine, public	qs_loc_utils::loc_write_restart (qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
	...
subroutine, public	qs_loc_utils::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_utils::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	qs_loc_utils::set_loc_centers (localized_wfn_control, nmoloc, nspins)
	create the center and spread array and the file names for the output
subroutine, public	qs_loc_utils::set_loc_wfn_lists (localized_wfn_control, nmoloc, nmo, nspins, my_spin)
	create the lists of mos that are taken into account