(git:c5411e0)
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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 |
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
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 |
Definition at line 80 of file qs_loc_types.F.
logical qs_loc_types::qs_loc_env_type::do_localize |
Definition at line 81 of file qs_loc_types.F.
logical qs_loc_types::qs_loc_env_type::first_time |
Definition at line 81 of file qs_loc_types.F.
logical qs_loc_types::qs_loc_env_type::molecular_states |
Definition at line 82 of file qs_loc_types.F.
logical qs_loc_types::qs_loc_env_type::wannier_states |
Definition at line 83 of file qs_loc_types.F.
character(len=default_string_length) qs_loc_types::qs_loc_env_type::tag_mo |
Definition at line 84 of file qs_loc_types.F.
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.
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.
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.
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.
type(cell_type), pointer qs_loc_types::qs_loc_env_type::cell => NULL() |
Definition at line 91 of file qs_loc_types.F.
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.
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.
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.
real(kind=dp) qs_loc_types::qs_loc_env_type::start_time |
Definition at line 98 of file qs_loc_types.F.
real(kind=dp) qs_loc_types::qs_loc_env_type::target_time |
Definition at line 98 of file qs_loc_types.F.
real(kind=dp), dimension(6) qs_loc_types::qs_loc_env_type::weights |
Definition at line 99 of file qs_loc_types.F.
integer qs_loc_types::qs_loc_env_type::dim_op |
Definition at line 100 of file qs_loc_types.F.