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Data Fields
dm_ls_scf_types::ls_scf_env_type Type Reference

Data Fields

integer nspins = 0
 
integer natoms = 0
 
integer nelectron_total = 0
 
integer, dimension(2) nelectron_spin = 0
 
real(kind=dp), dimension(2) mu_spin = 0.0_dp
 
real(kind=dp), dimension(2) homo_spin = 0.0_dp
 
real(kind=dp), dimension(2) lumo_spin = 0.0_dp
 
type(ls_mat_history_type) scf_history = ls_mat_history_type(matrix=null())
 
integer extrapolation_order = -1
 
logical has_unit_metric = .FALSE.
 
logical curvy_steps = .FALSE.
 
integer s_preconditioner_type = 0
 
integer s_inversion_type = 0
 
integer purification_method = 0
 
integer sign_method = 0
 
integer sign_order = 0
 
logical sign_symmetric = .FALSE.
 
integer submatrix_sign_method = -1
 
integer s_sqrt_method = 0
 
integer s_sqrt_order = 0
 
logical needs_s_inv = .FALSE.
 
logical has_s_preconditioner = .FALSE.
 
logical fixed_mu = .FALSE.
 
logical dynamic_threshold = .FALSE.
 
logical check_s_inv = .FALSE.
 
logical restart_read = .FALSE.
 
logical restart_write = .FALSE.
 
logical non_monotonic = .FALSE.
 
real(kind=dp) eps_filter = 0.0_dp
 
real(kind=dp) eps_scf = 0.0_dp
 
real(kind=dp) eps_lanczos = 0.0_dp
 
integer max_iter_lanczos = 0
 
real(kind=dp) mixing_fraction = 0.0_dp
 
integer max_scf = 0
 
logical ls_diis = .FALSE.
 
integer iter_ini_diis = 0
 
integer nmixing = 0
 
integer max_diis = 0
 
real(kind=dp) eps_diis = 0.0_dp
 
real(kind=dp) energy_init = 0.0_dp
 
type(dbcsr_type) matrix_s_inv
 
type(dbcsr_type) matrix_s
 
type(dbcsr_type) matrix_bs_sqrt
 
type(dbcsr_type) matrix_bs_sqrt_inv
 
type(dbcsr_type) matrix_s_sqrt
 
type(dbcsr_type) matrix_s_sqrt_inv
 
type(dbcsr_type), dimension(:), allocatable matrix_ks
 
type(dbcsr_type), dimension(:), allocatable matrix_p
 
logical report_all_sparsities = .FALSE.
 
logical perform_mu_scan = .FALSE.
 
logical use_s_sqrt = .FALSE.
 
type(ls_mstruct_type) ls_mstruct
 
type(ls_scf_curvy_type) curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), matrix_psave=null(), matrix_bch=null())
 
type(chebyshev_type) chebyshev = chebyshev_type()
 
logical do_rho_mixing = .FALSE.
 
integer density_mixing_method = 0
 
type(mixing_storage_type), pointer mixing_store => NULL()
 
logical do_transport = .FALSE.
 
logical do_pexsi = .FALSE.
 
logical calculate_forces = .FALSE.
 
type(lib_pexsi_env) pexsi
 
type(mp_para_env_type), pointer para_env => NULL()
 
logical do_pao = .FALSE.
 
type(pao_env_type) pao_env
 

Detailed Description

Definition at line 88 of file dm_ls_scf_types.F.

Field Documentation

◆ nspins

integer dm_ls_scf_types::ls_scf_env_type::nspins = 0

Definition at line 89 of file dm_ls_scf_types.F.

◆ natoms

integer dm_ls_scf_types::ls_scf_env_type::natoms = 0

Definition at line 89 of file dm_ls_scf_types.F.

◆ nelectron_total

integer dm_ls_scf_types::ls_scf_env_type::nelectron_total = 0

Definition at line 90 of file dm_ls_scf_types.F.

◆ nelectron_spin

integer, dimension(2) dm_ls_scf_types::ls_scf_env_type::nelectron_spin = 0

Definition at line 91 of file dm_ls_scf_types.F.

◆ mu_spin

real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::mu_spin = 0.0_dp

Definition at line 92 of file dm_ls_scf_types.F.

◆ homo_spin

real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::homo_spin = 0.0_dp

Definition at line 93 of file dm_ls_scf_types.F.

◆ lumo_spin

real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::lumo_spin = 0.0_dp

Definition at line 94 of file dm_ls_scf_types.F.

◆ scf_history

type(ls_mat_history_type) dm_ls_scf_types::ls_scf_env_type::scf_history = ls_mat_history_type(matrix=null())

Definition at line 97 of file dm_ls_scf_types.F.

◆ extrapolation_order

integer dm_ls_scf_types::ls_scf_env_type::extrapolation_order = -1

Definition at line 98 of file dm_ls_scf_types.F.

◆ has_unit_metric

logical dm_ls_scf_types::ls_scf_env_type::has_unit_metric = .FALSE.

Definition at line 100 of file dm_ls_scf_types.F.

◆ curvy_steps

logical dm_ls_scf_types::ls_scf_env_type::curvy_steps = .FALSE.

Definition at line 102 of file dm_ls_scf_types.F.

◆ s_preconditioner_type

integer dm_ls_scf_types::ls_scf_env_type::s_preconditioner_type = 0

Definition at line 103 of file dm_ls_scf_types.F.

◆ s_inversion_type

integer dm_ls_scf_types::ls_scf_env_type::s_inversion_type = 0

Definition at line 104 of file dm_ls_scf_types.F.

◆ purification_method

integer dm_ls_scf_types::ls_scf_env_type::purification_method = 0

Definition at line 105 of file dm_ls_scf_types.F.

◆ sign_method

integer dm_ls_scf_types::ls_scf_env_type::sign_method = 0

Definition at line 106 of file dm_ls_scf_types.F.

◆ sign_order

integer dm_ls_scf_types::ls_scf_env_type::sign_order = 0

Definition at line 107 of file dm_ls_scf_types.F.

◆ sign_symmetric

logical dm_ls_scf_types::ls_scf_env_type::sign_symmetric = .FALSE.

Definition at line 108 of file dm_ls_scf_types.F.

◆ submatrix_sign_method

integer dm_ls_scf_types::ls_scf_env_type::submatrix_sign_method = -1

Definition at line 109 of file dm_ls_scf_types.F.

◆ s_sqrt_method

integer dm_ls_scf_types::ls_scf_env_type::s_sqrt_method = 0

Definition at line 110 of file dm_ls_scf_types.F.

◆ s_sqrt_order

integer dm_ls_scf_types::ls_scf_env_type::s_sqrt_order = 0

Definition at line 111 of file dm_ls_scf_types.F.

◆ needs_s_inv

logical dm_ls_scf_types::ls_scf_env_type::needs_s_inv = .FALSE.

Definition at line 113 of file dm_ls_scf_types.F.

◆ has_s_preconditioner

logical dm_ls_scf_types::ls_scf_env_type::has_s_preconditioner = .FALSE.

Definition at line 113 of file dm_ls_scf_types.F.

◆ fixed_mu

logical dm_ls_scf_types::ls_scf_env_type::fixed_mu = .FALSE.

Definition at line 113 of file dm_ls_scf_types.F.

◆ dynamic_threshold

logical dm_ls_scf_types::ls_scf_env_type::dynamic_threshold = .FALSE.

Definition at line 113 of file dm_ls_scf_types.F.

◆ check_s_inv

logical dm_ls_scf_types::ls_scf_env_type::check_s_inv = .FALSE.

Definition at line 113 of file dm_ls_scf_types.F.

◆ restart_read

logical dm_ls_scf_types::ls_scf_env_type::restart_read = .FALSE.

Definition at line 115 of file dm_ls_scf_types.F.

◆ restart_write

logical dm_ls_scf_types::ls_scf_env_type::restart_write = .FALSE.

Definition at line 115 of file dm_ls_scf_types.F.

◆ non_monotonic

logical dm_ls_scf_types::ls_scf_env_type::non_monotonic = .FALSE.

Definition at line 115 of file dm_ls_scf_types.F.

◆ eps_filter

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_filter = 0.0_dp

Definition at line 116 of file dm_ls_scf_types.F.

◆ eps_scf

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_scf = 0.0_dp

Definition at line 116 of file dm_ls_scf_types.F.

◆ eps_lanczos

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_lanczos = 0.0_dp

Definition at line 118 of file dm_ls_scf_types.F.

◆ max_iter_lanczos

integer dm_ls_scf_types::ls_scf_env_type::max_iter_lanczos = 0

Definition at line 119 of file dm_ls_scf_types.F.

◆ mixing_fraction

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::mixing_fraction = 0.0_dp

Definition at line 121 of file dm_ls_scf_types.F.

◆ max_scf

integer dm_ls_scf_types::ls_scf_env_type::max_scf = 0

Definition at line 122 of file dm_ls_scf_types.F.

◆ ls_diis

logical dm_ls_scf_types::ls_scf_env_type::ls_diis = .FALSE.

Definition at line 123 of file dm_ls_scf_types.F.

◆ iter_ini_diis

integer dm_ls_scf_types::ls_scf_env_type::iter_ini_diis = 0

Definition at line 124 of file dm_ls_scf_types.F.

◆ nmixing

integer dm_ls_scf_types::ls_scf_env_type::nmixing = 0

Definition at line 125 of file dm_ls_scf_types.F.

◆ max_diis

integer dm_ls_scf_types::ls_scf_env_type::max_diis = 0

Definition at line 125 of file dm_ls_scf_types.F.

◆ eps_diis

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_diis = 0.0_dp

Definition at line 126 of file dm_ls_scf_types.F.

◆ energy_init

real(kind=dp) dm_ls_scf_types::ls_scf_env_type::energy_init = 0.0_dp

Definition at line 127 of file dm_ls_scf_types.F.

◆ matrix_s_inv

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_inv

Definition at line 129 of file dm_ls_scf_types.F.

◆ matrix_s

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s

Definition at line 130 of file dm_ls_scf_types.F.

◆ matrix_bs_sqrt

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_bs_sqrt

Definition at line 131 of file dm_ls_scf_types.F.

◆ matrix_bs_sqrt_inv

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_bs_sqrt_inv

Definition at line 131 of file dm_ls_scf_types.F.

◆ matrix_s_sqrt

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_sqrt

Definition at line 132 of file dm_ls_scf_types.F.

◆ matrix_s_sqrt_inv

type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_sqrt_inv

Definition at line 132 of file dm_ls_scf_types.F.

◆ matrix_ks

type(dbcsr_type), dimension(:), allocatable dm_ls_scf_types::ls_scf_env_type::matrix_ks

Definition at line 133 of file dm_ls_scf_types.F.

◆ matrix_p

type(dbcsr_type), dimension(:), allocatable dm_ls_scf_types::ls_scf_env_type::matrix_p

Definition at line 134 of file dm_ls_scf_types.F.

◆ report_all_sparsities

logical dm_ls_scf_types::ls_scf_env_type::report_all_sparsities = .FALSE.

Definition at line 136 of file dm_ls_scf_types.F.

◆ perform_mu_scan

logical dm_ls_scf_types::ls_scf_env_type::perform_mu_scan = .FALSE.

Definition at line 136 of file dm_ls_scf_types.F.

◆ use_s_sqrt

logical dm_ls_scf_types::ls_scf_env_type::use_s_sqrt = .FALSE.

Definition at line 136 of file dm_ls_scf_types.F.

◆ ls_mstruct

type(ls_mstruct_type) dm_ls_scf_types::ls_scf_env_type::ls_mstruct

Definition at line 138 of file dm_ls_scf_types.F.

◆ curvy_data

type(ls_scf_curvy_type) dm_ls_scf_types::ls_scf_env_type::curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), matrix_psave=null(), matrix_bch=null())

Definition at line 139 of file dm_ls_scf_types.F.

◆ chebyshev

type(chebyshev_type) dm_ls_scf_types::ls_scf_env_type::chebyshev = chebyshev_type()

Definition at line 142 of file dm_ls_scf_types.F.

◆ do_rho_mixing

logical dm_ls_scf_types::ls_scf_env_type::do_rho_mixing = .FALSE.

Definition at line 144 of file dm_ls_scf_types.F.

◆ density_mixing_method

integer dm_ls_scf_types::ls_scf_env_type::density_mixing_method = 0

Definition at line 145 of file dm_ls_scf_types.F.

◆ mixing_store

type(mixing_storage_type), pointer dm_ls_scf_types::ls_scf_env_type::mixing_store => NULL()

Definition at line 146 of file dm_ls_scf_types.F.

◆ do_transport

logical dm_ls_scf_types::ls_scf_env_type::do_transport = .FALSE.

Definition at line 148 of file dm_ls_scf_types.F.

◆ do_pexsi

logical dm_ls_scf_types::ls_scf_env_type::do_pexsi = .FALSE.

Definition at line 149 of file dm_ls_scf_types.F.

◆ calculate_forces

logical dm_ls_scf_types::ls_scf_env_type::calculate_forces = .FALSE.

Definition at line 151 of file dm_ls_scf_types.F.

◆ pexsi

type(lib_pexsi_env) dm_ls_scf_types::ls_scf_env_type::pexsi

Definition at line 153 of file dm_ls_scf_types.F.

◆ para_env

type(mp_para_env_type), pointer dm_ls_scf_types::ls_scf_env_type::para_env => NULL()

Definition at line 155 of file dm_ls_scf_types.F.

◆ do_pao

logical dm_ls_scf_types::ls_scf_env_type::do_pao = .FALSE.

Definition at line 156 of file dm_ls_scf_types.F.

◆ pao_env

type(pao_env_type) dm_ls_scf_types::ls_scf_env_type::pao_env

Definition at line 157 of file dm_ls_scf_types.F.

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