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Data Fields
qs_cdft_types::cdft_control_type Type Reference

Data Fields

character(len=default_path_length) fragment_a_fname
 
character(len=default_path_length) fragment_b_fname
 
character(len=default_path_length) fragment_a_spin_fname
 
character(len=default_path_length) fragment_b_spin_fname
 
integer ref_count
 
integer total_steps
 
integer type
 
integer precond_freq
 
integer nreused
 
integer max_reuse
 
integer purge_freq
 
integer nbad_conv
 
integer purge_offset
 
integer istep
 
integer ienergy
 
integer natoms
 
integer, dimension(:), pointer atoms
 
logical need_pot
 
logical save_pot
 
logical do_et
 
logical reuse_precond
 
logical purge_history
 
logical should_purge
 
logical calculate_metric
 
logical atomic_charges
 
logical fragment_density
 
logical fragments_integrated
 
logical, dimension(2) flip_fragment
 
logical transfer_pot
 
logical external_control
 
logical first_iteration
 
logical print_weight
 
logical in_memory
 
logical, dimension(:), pointer is_constraint
 
real(kind=dp), dimension(:), pointer strength
 
real(kind=dp), dimension(:), pointer target
 
real(kind=dp), dimension(:), pointer value
 
real(kind=dp), dimension(:, :), pointer charges_fragment
 
type(becke_constraint_type), pointer becke_control
 
type(cdft_group_type), dimension(:), pointer group
 
type(cp_1d_r_p_type), dimension(:), allocatable occupations
 
type(cp_fm_type), dimension(:), pointer mo_coeff
 
type(dbcsr_p_type) matrix_s
 
type(dbcsr_p_type), dimension(:), pointer wmat
 
type(dbcsr_p_type), dimension(:), pointer matrix_p
 
type(hirshfeld_constraint_type), pointer hirshfeld_control
 
type(outer_scf_control_type) constraint_control
 
type(outer_scf_control_type) ot_control
 
type(pw_r3d_rs_type), dimension(:), pointer charge
 
type(pw_r3d_rs_type), dimension(:, :), pointer fragments
 
type(qs_outer_scf_type) constraint
 

Detailed Description

Definition at line 220 of file qs_cdft_types.F.

Field Documentation

◆ fragment_a_fname

character(len=default_path_length) qs_cdft_types::cdft_control_type::fragment_a_fname

Definition at line 221 of file qs_cdft_types.F.

◆ fragment_b_fname

character(len=default_path_length) qs_cdft_types::cdft_control_type::fragment_b_fname

Definition at line 221 of file qs_cdft_types.F.

◆ fragment_a_spin_fname

character(len=default_path_length) qs_cdft_types::cdft_control_type::fragment_a_spin_fname

Definition at line 221 of file qs_cdft_types.F.

◆ fragment_b_spin_fname

character(len=default_path_length) qs_cdft_types::cdft_control_type::fragment_b_spin_fname

Definition at line 221 of file qs_cdft_types.F.

◆ ref_count

integer qs_cdft_types::cdft_control_type::ref_count

Definition at line 225 of file qs_cdft_types.F.

◆ total_steps

integer qs_cdft_types::cdft_control_type::total_steps

Definition at line 225 of file qs_cdft_types.F.

◆ type

integer qs_cdft_types::cdft_control_type::type

Definition at line 225 of file qs_cdft_types.F.

◆ precond_freq

integer qs_cdft_types::cdft_control_type::precond_freq

Definition at line 225 of file qs_cdft_types.F.

◆ nreused

integer qs_cdft_types::cdft_control_type::nreused

Definition at line 225 of file qs_cdft_types.F.

◆ max_reuse

integer qs_cdft_types::cdft_control_type::max_reuse

Definition at line 225 of file qs_cdft_types.F.

◆ purge_freq

integer qs_cdft_types::cdft_control_type::purge_freq

Definition at line 225 of file qs_cdft_types.F.

◆ nbad_conv

integer qs_cdft_types::cdft_control_type::nbad_conv

Definition at line 225 of file qs_cdft_types.F.

◆ purge_offset

integer qs_cdft_types::cdft_control_type::purge_offset

Definition at line 225 of file qs_cdft_types.F.

◆ istep

integer qs_cdft_types::cdft_control_type::istep

Definition at line 225 of file qs_cdft_types.F.

◆ ienergy

integer qs_cdft_types::cdft_control_type::ienergy

Definition at line 225 of file qs_cdft_types.F.

◆ natoms

integer qs_cdft_types::cdft_control_type::natoms

Definition at line 225 of file qs_cdft_types.F.

◆ atoms

integer, dimension(:), pointer qs_cdft_types::cdft_control_type::atoms

Definition at line 229 of file qs_cdft_types.F.

◆ need_pot

logical qs_cdft_types::cdft_control_type::need_pot

Definition at line 230 of file qs_cdft_types.F.

◆ save_pot

logical qs_cdft_types::cdft_control_type::save_pot

Definition at line 230 of file qs_cdft_types.F.

◆ do_et

logical qs_cdft_types::cdft_control_type::do_et

Definition at line 230 of file qs_cdft_types.F.

◆ reuse_precond

logical qs_cdft_types::cdft_control_type::reuse_precond

Definition at line 230 of file qs_cdft_types.F.

◆ purge_history

logical qs_cdft_types::cdft_control_type::purge_history

Definition at line 230 of file qs_cdft_types.F.

◆ should_purge

logical qs_cdft_types::cdft_control_type::should_purge

Definition at line 230 of file qs_cdft_types.F.

◆ calculate_metric

logical qs_cdft_types::cdft_control_type::calculate_metric

Definition at line 230 of file qs_cdft_types.F.

◆ atomic_charges

logical qs_cdft_types::cdft_control_type::atomic_charges

Definition at line 230 of file qs_cdft_types.F.

◆ fragment_density

logical qs_cdft_types::cdft_control_type::fragment_density

Definition at line 230 of file qs_cdft_types.F.

◆ fragments_integrated

logical qs_cdft_types::cdft_control_type::fragments_integrated

Definition at line 230 of file qs_cdft_types.F.

◆ flip_fragment

logical, dimension(2) qs_cdft_types::cdft_control_type::flip_fragment

Definition at line 230 of file qs_cdft_types.F.

◆ transfer_pot

logical qs_cdft_types::cdft_control_type::transfer_pot

Definition at line 230 of file qs_cdft_types.F.

◆ external_control

logical qs_cdft_types::cdft_control_type::external_control

Definition at line 230 of file qs_cdft_types.F.

◆ first_iteration

logical qs_cdft_types::cdft_control_type::first_iteration

Definition at line 230 of file qs_cdft_types.F.

◆ print_weight

logical qs_cdft_types::cdft_control_type::print_weight

Definition at line 230 of file qs_cdft_types.F.

◆ in_memory

logical qs_cdft_types::cdft_control_type::in_memory

Definition at line 230 of file qs_cdft_types.F.

◆ is_constraint

logical, dimension(:), pointer qs_cdft_types::cdft_control_type::is_constraint

Definition at line 237 of file qs_cdft_types.F.

◆ strength

real(kind=dp), dimension(:), pointer qs_cdft_types::cdft_control_type::strength

Definition at line 238 of file qs_cdft_types.F.

◆ target

real(kind=dp), dimension(:), pointer qs_cdft_types::cdft_control_type::target

Definition at line 238 of file qs_cdft_types.F.

◆ value

real(kind=dp), dimension(:), pointer qs_cdft_types::cdft_control_type::value

Definition at line 238 of file qs_cdft_types.F.

◆ charges_fragment

real(kind=dp), dimension(:, :), pointer qs_cdft_types::cdft_control_type::charges_fragment

Definition at line 239 of file qs_cdft_types.F.

◆ becke_control

type(becke_constraint_type), pointer qs_cdft_types::cdft_control_type::becke_control

Definition at line 241 of file qs_cdft_types.F.

◆ group

type(cdft_group_type), dimension(:), pointer qs_cdft_types::cdft_control_type::group

Definition at line 242 of file qs_cdft_types.F.

◆ occupations

type(cp_1d_r_p_type), dimension(:), allocatable qs_cdft_types::cdft_control_type::occupations

Definition at line 244 of file qs_cdft_types.F.

◆ mo_coeff

type(cp_fm_type), dimension(:), pointer qs_cdft_types::cdft_control_type::mo_coeff

Definition at line 246 of file qs_cdft_types.F.

◆ matrix_s

type(dbcsr_p_type) qs_cdft_types::cdft_control_type::matrix_s

Definition at line 248 of file qs_cdft_types.F.

◆ wmat

type(dbcsr_p_type), dimension(:), pointer qs_cdft_types::cdft_control_type::wmat

Definition at line 249 of file qs_cdft_types.F.

◆ matrix_p

type(dbcsr_p_type), dimension(:), pointer qs_cdft_types::cdft_control_type::matrix_p

Definition at line 249 of file qs_cdft_types.F.

◆ hirshfeld_control

type(hirshfeld_constraint_type), pointer qs_cdft_types::cdft_control_type::hirshfeld_control

Definition at line 251 of file qs_cdft_types.F.

◆ constraint_control

type(outer_scf_control_type) qs_cdft_types::cdft_control_type::constraint_control

Definition at line 253 of file qs_cdft_types.F.

◆ ot_control

type(outer_scf_control_type) qs_cdft_types::cdft_control_type::ot_control

Definition at line 253 of file qs_cdft_types.F.

◆ charge

type(pw_r3d_rs_type), dimension(:), pointer qs_cdft_types::cdft_control_type::charge

Definition at line 254 of file qs_cdft_types.F.

◆ fragments

type(pw_r3d_rs_type), dimension(:, :), pointer qs_cdft_types::cdft_control_type::fragments

Definition at line 256 of file qs_cdft_types.F.

◆ constraint

type(qs_outer_scf_type) qs_cdft_types::cdft_control_type::constraint

Definition at line 258 of file qs_cdft_types.F.

The documentation for this type was generated from the following file: