contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and if required to minimize or maximize the spread by rotation of the orbitals More...

Data Fields
logical	do_localize

logical	first_time

logical	molecular_states

logical	wannier_states

character(len=default_string_length)	tag_mo

type(mp_para_env_type), pointer	para_env => NULL()

type(cp_fm_type), dimension(:), pointer	moloc_coeff => NULL()

type(cp_fm_type), dimension(:, :), pointer	op_fm_set => NULL()

type(distribution_1d_type), pointer	local_molecules => NULL()

type(cell_type), pointer	cell => NULL()

type(localized_wfn_control_type), pointer	localized_wfn_control => NULL()

type(particle_type), dimension(:), pointer	particle_set => NULL()

type(dbcsr_p_type), dimension(:, :), pointer	op_sm_set => NULL()

real(kind=dp)	start_time

real(kind=dp)	target_time

real(kind=dp), dimension(6)	weights

integer	dim_op

Detailed Description

contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and if required to minimize or maximize the spread by rotation of the orbitals

Parameters

para_env	info for the distribution of the calculations
mo_coeff	full matrix containing only the selected subset of orbitals
local_molecules	molecules distributed
cell	box that contains the system
localized_wfn_control	variables and parameter that define the spread functional and the optimization algorithm
particle_set	position, type, ao_indexes etc for each atom
op_sm_set	set of sparse matrices used to define the spread operator when the functional is defined by the use operator acting on the basis functions, e.g. the Berry phase definition The matrix element of the type <a\|O\|b> are computed in initialization of qs_loc_env
op_fm_set	set of full matrices used to define the spread operator when the functional has to be defined directly using the products of MOS as in the case of the Pipek-Mezek definition.
weights	for a spread defined as extension of the orbitral in the box, these factors renormalize with respect to the box size

Note: this type should replace the previous set up for the localization of the wfn

History: 04-05 created

Author: MI

Definition at line 80 of file qs_loc_types.F.

Field Documentation

◆ do_localize

logical qs_loc_types::qs_loc_env_type::do_localize

Definition at line 81 of file qs_loc_types.F.

◆ first_time

logical qs_loc_types::qs_loc_env_type::first_time

Definition at line 81 of file qs_loc_types.F.

◆ molecular_states

logical qs_loc_types::qs_loc_env_type::molecular_states

Definition at line 82 of file qs_loc_types.F.

◆ wannier_states

logical qs_loc_types::qs_loc_env_type::wannier_states

Definition at line 83 of file qs_loc_types.F.

◆ tag_mo

character(len=default_string_length) qs_loc_types::qs_loc_env_type::tag_mo

Definition at line 84 of file qs_loc_types.F.

◆ para_env

type(mp_para_env_type), pointer qs_loc_types::qs_loc_env_type::para_env => NULL()

Definition at line 85 of file qs_loc_types.F.

◆ moloc_coeff

type(cp_fm_type), dimension(:), pointer qs_loc_types::qs_loc_env_type::moloc_coeff => NULL()

Definition at line 86 of file qs_loc_types.F.

◆ op_fm_set

type(cp_fm_type), dimension(:, :), pointer qs_loc_types::qs_loc_env_type::op_fm_set => NULL()

Definition at line 88 of file qs_loc_types.F.

◆ local_molecules

type(distribution_1d_type), pointer qs_loc_types::qs_loc_env_type::local_molecules => NULL()

Definition at line 90 of file qs_loc_types.F.

◆ cell

type(cell_type), pointer qs_loc_types::qs_loc_env_type::cell => NULL()

Definition at line 91 of file qs_loc_types.F.

◆ localized_wfn_control

type(localized_wfn_control_type), pointer qs_loc_types::qs_loc_env_type::localized_wfn_control => NULL()

Definition at line 92 of file qs_loc_types.F.

◆ particle_set

type(particle_type), dimension(:), pointer qs_loc_types::qs_loc_env_type::particle_set => NULL()

Definition at line 94 of file qs_loc_types.F.

◆ op_sm_set

type(dbcsr_p_type), dimension(:, :), pointer qs_loc_types::qs_loc_env_type::op_sm_set => NULL()

Definition at line 96 of file qs_loc_types.F.

◆ start_time

real(kind=dp) qs_loc_types::qs_loc_env_type::start_time

Definition at line 98 of file qs_loc_types.F.

◆ target_time

real(kind=dp) qs_loc_types::qs_loc_env_type::target_time