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Data Fields
transport_env_types::cp2k_transport_parameters Type Reference

Data Fields

integer(c_int) n_occ = -1_C_INT
 
integer(c_int) n_atoms = -1_C_INT
 
real(c_double) energy_diff = -1.0_C_DOUBLE
 
real(c_double) evoltfactor = -1.0_C_DOUBLE
 
real(c_double) e_charge = -1.0_C_DOUBLE
 
real(c_double) boltzmann = -1.0_C_DOUBLE
 
real(c_double) h_bar = -1.0_C_DOUBLE
 
integer(c_int) iscf = -1_C_INT
 
integer(c_int) method = -1_C_INT
 
integer(c_int) qt_formalism = -1_C_INT
 
integer(c_int) injection_method = -1_C_INT
 
integer(c_int) rlaxis_integration_method = -1_C_INT
 
integer(c_int) linear_solver = -1_C_INT
 
integer(c_int) matrixinv_method = -1_C_INT
 
integer(c_int) transport_neutral = -1_C_INT
 
integer(c_int) num_pole = -1_C_INT
 
integer(c_int) ordering = -1_C_INT
 
integer(c_int) row_ordering = -1_C_INT
 
integer(c_int) verbosity = -1_C_INT
 
integer(c_int) pexsi_np_symb_fact = -1_C_INT
 
integer(c_int) n_kpoint = -1_C_INT
 
integer(c_int) num_interval = -1_C_INT
 
integer(c_int) num_contacts = -1_C_INT
 
integer(c_int) stride_contacts = -1_C_INT
 
integer(c_int) tasks_per_energy_point = -1_C_INT
 
integer(c_int) tasks_per_pole = -1_C_INT
 
integer(c_int) gpus_per_point = -1_C_INT
 
integer(c_int) n_points_beyn = -1_C_INT
 
integer(c_int) ncrc_beyn = -1_C_INT
 
integer(c_int) tasks_per_integration_point = -1_C_INT
 
integer(c_int) n_points_inv = -1_C_INT
 
integer(c_int), dimension(2) cutout = -1_C_INT
 
real(c_double) colzero_threshold = -1.0_C_DOUBLE
 
real(c_double) eps_limit = -1.0_C_DOUBLE
 
real(c_double) eps_limit_cc = -1.0_C_DOUBLE
 
real(c_double) eps_decay = -1.0_C_DOUBLE
 
real(c_double) eps_singularity_curvatures = -1.0_C_DOUBLE
 
real(c_double) eps_mu = -1.0_C_DOUBLE
 
real(c_double) eps_eigval_degen = -1.0_C_DOUBLE
 
real(c_double) eps_fermi = -1.0_C_DOUBLE
 
real(c_double) energy_interval = -1.0_C_DOUBLE
 
real(c_double) min_interval = -1.0_C_DOUBLE
 
real(c_double) temperature = -1.0_C_DOUBLE
 
real(c_double) dens_mixing = -1.0_C_DOUBLE
 
real(c_double) n_rand_beyn = -1.0_C_DOUBLE
 
real(c_double) n_rand_cc_beyn = -1.0_C_DOUBLE
 
real(c_double) svd_cutoff = -1.0_C_DOUBLE
 
type(c_ptr) contacts_data = C_NULL_PTR
 
type(c_ptr) nsgf = C_NULL_PTR
 
type(c_ptr) zeff = C_NULL_PTR
 
logical(c_bool) obc_equilibrium = .FALSE._C_BOOL
 
logical(c_bool) extra_scf = .FALSE._C_BOOL
 

Detailed Description

Definition at line 40 of file transport_env_types.F.

Field Documentation

◆ n_occ

integer(c_int) transport_env_types::cp2k_transport_parameters::n_occ = -1_C_INT

Definition at line 41 of file transport_env_types.F.

◆ n_atoms

integer(c_int) transport_env_types::cp2k_transport_parameters::n_atoms = -1_C_INT

Definition at line 42 of file transport_env_types.F.

◆ energy_diff

real(c_double) transport_env_types::cp2k_transport_parameters::energy_diff = -1.0_C_DOUBLE

Definition at line 43 of file transport_env_types.F.

◆ evoltfactor

real(c_double) transport_env_types::cp2k_transport_parameters::evoltfactor = -1.0_C_DOUBLE

Definition at line 44 of file transport_env_types.F.

◆ e_charge

real(c_double) transport_env_types::cp2k_transport_parameters::e_charge = -1.0_C_DOUBLE

Definition at line 45 of file transport_env_types.F.

◆ boltzmann

real(c_double) transport_env_types::cp2k_transport_parameters::boltzmann = -1.0_C_DOUBLE

Definition at line 46 of file transport_env_types.F.

◆ h_bar

real(c_double) transport_env_types::cp2k_transport_parameters::h_bar = -1.0_C_DOUBLE

Definition at line 47 of file transport_env_types.F.

◆ iscf

integer(c_int) transport_env_types::cp2k_transport_parameters::iscf = -1_C_INT

Definition at line 48 of file transport_env_types.F.

◆ method

integer(c_int) transport_env_types::cp2k_transport_parameters::method = -1_C_INT

Definition at line 49 of file transport_env_types.F.

◆ qt_formalism

integer(c_int) transport_env_types::cp2k_transport_parameters::qt_formalism = -1_C_INT

Definition at line 50 of file transport_env_types.F.

◆ injection_method

integer(c_int) transport_env_types::cp2k_transport_parameters::injection_method = -1_C_INT

Definition at line 51 of file transport_env_types.F.

◆ rlaxis_integration_method

integer(c_int) transport_env_types::cp2k_transport_parameters::rlaxis_integration_method = -1_C_INT

Definition at line 52 of file transport_env_types.F.

◆ linear_solver

integer(c_int) transport_env_types::cp2k_transport_parameters::linear_solver = -1_C_INT

Definition at line 53 of file transport_env_types.F.

◆ matrixinv_method

integer(c_int) transport_env_types::cp2k_transport_parameters::matrixinv_method = -1_C_INT

Definition at line 54 of file transport_env_types.F.

◆ transport_neutral

integer(c_int) transport_env_types::cp2k_transport_parameters::transport_neutral = -1_C_INT

Definition at line 55 of file transport_env_types.F.

◆ num_pole

integer(c_int) transport_env_types::cp2k_transport_parameters::num_pole = -1_C_INT

Definition at line 56 of file transport_env_types.F.

◆ ordering

integer(c_int) transport_env_types::cp2k_transport_parameters::ordering = -1_C_INT

Definition at line 57 of file transport_env_types.F.

◆ row_ordering

integer(c_int) transport_env_types::cp2k_transport_parameters::row_ordering = -1_C_INT

Definition at line 58 of file transport_env_types.F.

◆ verbosity

integer(c_int) transport_env_types::cp2k_transport_parameters::verbosity = -1_C_INT

Definition at line 59 of file transport_env_types.F.

◆ pexsi_np_symb_fact

integer(c_int) transport_env_types::cp2k_transport_parameters::pexsi_np_symb_fact = -1_C_INT

Definition at line 60 of file transport_env_types.F.

◆ n_kpoint

integer(c_int) transport_env_types::cp2k_transport_parameters::n_kpoint = -1_C_INT

Definition at line 61 of file transport_env_types.F.

◆ num_interval

integer(c_int) transport_env_types::cp2k_transport_parameters::num_interval = -1_C_INT

Definition at line 62 of file transport_env_types.F.

◆ num_contacts

integer(c_int) transport_env_types::cp2k_transport_parameters::num_contacts = -1_C_INT

Definition at line 63 of file transport_env_types.F.

◆ stride_contacts

integer(c_int) transport_env_types::cp2k_transport_parameters::stride_contacts = -1_C_INT

Definition at line 64 of file transport_env_types.F.

◆ tasks_per_energy_point

integer(c_int) transport_env_types::cp2k_transport_parameters::tasks_per_energy_point = -1_C_INT

Definition at line 65 of file transport_env_types.F.

◆ tasks_per_pole

integer(c_int) transport_env_types::cp2k_transport_parameters::tasks_per_pole = -1_C_INT

Definition at line 66 of file transport_env_types.F.

◆ gpus_per_point

integer(c_int) transport_env_types::cp2k_transport_parameters::gpus_per_point = -1_C_INT

Definition at line 67 of file transport_env_types.F.

◆ n_points_beyn

integer(c_int) transport_env_types::cp2k_transport_parameters::n_points_beyn = -1_C_INT

Definition at line 68 of file transport_env_types.F.

◆ ncrc_beyn

integer(c_int) transport_env_types::cp2k_transport_parameters::ncrc_beyn = -1_C_INT

Definition at line 69 of file transport_env_types.F.

◆ tasks_per_integration_point

integer(c_int) transport_env_types::cp2k_transport_parameters::tasks_per_integration_point = -1_C_INT

Definition at line 70 of file transport_env_types.F.

◆ n_points_inv

integer(c_int) transport_env_types::cp2k_transport_parameters::n_points_inv = -1_C_INT

Definition at line 71 of file transport_env_types.F.

◆ cutout

integer(c_int), dimension(2) transport_env_types::cp2k_transport_parameters::cutout = -1_C_INT

Definition at line 72 of file transport_env_types.F.

◆ colzero_threshold

real(c_double) transport_env_types::cp2k_transport_parameters::colzero_threshold = -1.0_C_DOUBLE

Definition at line 73 of file transport_env_types.F.

◆ eps_limit

real(c_double) transport_env_types::cp2k_transport_parameters::eps_limit = -1.0_C_DOUBLE

Definition at line 74 of file transport_env_types.F.

◆ eps_limit_cc

real(c_double) transport_env_types::cp2k_transport_parameters::eps_limit_cc = -1.0_C_DOUBLE

Definition at line 75 of file transport_env_types.F.

◆ eps_decay

real(c_double) transport_env_types::cp2k_transport_parameters::eps_decay = -1.0_C_DOUBLE

Definition at line 76 of file transport_env_types.F.

◆ eps_singularity_curvatures

real(c_double) transport_env_types::cp2k_transport_parameters::eps_singularity_curvatures = -1.0_C_DOUBLE

Definition at line 77 of file transport_env_types.F.

◆ eps_mu

real(c_double) transport_env_types::cp2k_transport_parameters::eps_mu = -1.0_C_DOUBLE

Definition at line 78 of file transport_env_types.F.

◆ eps_eigval_degen

real(c_double) transport_env_types::cp2k_transport_parameters::eps_eigval_degen = -1.0_C_DOUBLE

Definition at line 79 of file transport_env_types.F.

◆ eps_fermi

real(c_double) transport_env_types::cp2k_transport_parameters::eps_fermi = -1.0_C_DOUBLE

Definition at line 80 of file transport_env_types.F.

◆ energy_interval

real(c_double) transport_env_types::cp2k_transport_parameters::energy_interval = -1.0_C_DOUBLE

Definition at line 81 of file transport_env_types.F.

◆ min_interval

real(c_double) transport_env_types::cp2k_transport_parameters::min_interval = -1.0_C_DOUBLE

Definition at line 82 of file transport_env_types.F.

◆ temperature

real(c_double) transport_env_types::cp2k_transport_parameters::temperature = -1.0_C_DOUBLE

Definition at line 83 of file transport_env_types.F.

◆ dens_mixing

real(c_double) transport_env_types::cp2k_transport_parameters::dens_mixing = -1.0_C_DOUBLE

Definition at line 84 of file transport_env_types.F.

◆ n_rand_beyn

real(c_double) transport_env_types::cp2k_transport_parameters::n_rand_beyn = -1.0_C_DOUBLE

Definition at line 85 of file transport_env_types.F.

◆ n_rand_cc_beyn

real(c_double) transport_env_types::cp2k_transport_parameters::n_rand_cc_beyn = -1.0_C_DOUBLE

Definition at line 86 of file transport_env_types.F.

◆ svd_cutoff

real(c_double) transport_env_types::cp2k_transport_parameters::svd_cutoff = -1.0_C_DOUBLE

Definition at line 87 of file transport_env_types.F.

◆ contacts_data

type(c_ptr) transport_env_types::cp2k_transport_parameters::contacts_data = C_NULL_PTR

Definition at line 88 of file transport_env_types.F.

◆ nsgf

type(c_ptr) transport_env_types::cp2k_transport_parameters::nsgf = C_NULL_PTR

Definition at line 89 of file transport_env_types.F.

◆ zeff

type(c_ptr) transport_env_types::cp2k_transport_parameters::zeff = C_NULL_PTR

Definition at line 90 of file transport_env_types.F.

◆ obc_equilibrium

logical(c_bool) transport_env_types::cp2k_transport_parameters::obc_equilibrium = .FALSE._C_BOOL

Definition at line 91 of file transport_env_types.F.

◆ extra_scf

logical(c_bool) transport_env_types::cp2k_transport_parameters::extra_scf = .FALSE._C_BOOL

Definition at line 92 of file transport_env_types.F.

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