Documentation for module transport_env_types

CP2K transport environment and related C-interoperable types

source: transport_env_types.F
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public Types:

transport_env_type
...
cp2k_csr_interop_type
...
cp2k_transport_parameters
...

public Subroutines/Functions:

gets the fields of a C-interoperable CSR matrix
nullifies (and zeroizes) a C-interoperable CSR matrix
releases the transport_env

public Types:

TYPE, BIND(C) :: cp2k_csr_interop_type

...


INTEGER(c_int)
:: nrows_total ...
INTEGER(c_int)
:: ncols_total ...
INTEGER(c_int)
:: nze_total ...
INTEGER(c_int)
:: nze_local ...
INTEGER(c_int)
:: nrows_local ...
INTEGER(c_int)
:: data_type ...
INTEGER(c_int)
:: first_row ...
TYPE(c_ptr)
:: rowptr_local ...
TYPE(c_ptr)
:: colind_local ...
TYPE(c_ptr)
:: nzerow_local ...
TYPE(c_ptr)
:: nzvals_local ...

TYPE, BIND(C) :: cp2k_transport_parameters

...


INTEGER(c_int)
:: n_occ ...
INTEGER(c_int)
:: n_atoms ...
REAL(c_double)
:: energy_diff ...
REAL(c_double)
:: evoltfactor ...
REAL(c_double)
:: e_charge ...
REAL(c_double)
:: boltzmann ...
REAL(c_double)
:: h_bar ...
INTEGER(c_int)
:: iscf ...
INTEGER(c_int)
:: method ...
INTEGER(c_int)
:: qt_formalism ...
INTEGER(c_int)
:: injection_method ...
INTEGER(c_int)
:: rlaxis_integration_method ...
INTEGER(c_int)
:: linear_solver ...
INTEGER(c_int)
:: matrixinv_method ...
INTEGER(c_int)
:: transport_neutral ...
INTEGER(c_int)
:: num_pole ...
INTEGER(c_int)
:: ordering ...
INTEGER(c_int)
:: row_ordering ...
INTEGER(c_int)
:: verbosity ...
INTEGER(c_int)
:: pexsi_np_symb_fact ...
INTEGER(c_int)
:: n_kpoint ...
INTEGER(c_int)
:: num_interval ...
INTEGER(c_int)
:: num_contacts ...
INTEGER(c_int)
:: stride_contacts ...
INTEGER(c_int)
:: tasks_per_energy_point ...
INTEGER(c_int)
:: tasks_per_pole ...
INTEGER(c_int)
:: gpus_per_point ...
INTEGER(c_int)
:: n_points_beyn ...
INTEGER(c_int)
:: ncrc_beyn ...
INTEGER(c_int)
:: tasks_per_integration_point ...
INTEGER(c_int)
:: n_points_inv ...
INTEGER(c_int)
:: cutout ...
REAL(c_double)
:: colzero_threshold ...
REAL(c_double)
:: eps_limit ...
REAL(c_double)
:: eps_limit_cc ...
REAL(c_double)
:: eps_decay ...
REAL(c_double)
:: eps_singularity_curvatures ...
REAL(c_double)
:: eps_mu ...
REAL(c_double)
:: eps_eigval_degen ...
REAL(c_double)
:: eps_fermi ...
REAL(c_double)
:: energy_interval ...
REAL(c_double)
:: min_interval ...
REAL(c_double)
:: temperature ...
REAL(c_double)
:: dens_mixing ...
REAL(c_double)
:: n_rand_beyn ...
REAL(c_double)
:: n_rand_cc_beyn ...
REAL(c_double)
:: svd_cutoff ...
TYPE(c_ptr)
:: contacts_data ...
TYPE(c_ptr)
:: nsgf ...
TYPE(c_ptr)
:: zeff ...
LOGICAL(c_bool)
:: obc_equilibrium ...
LOGICAL(c_bool)
:: extra_scf ...

TYPE :: transport_env_type

...


TYPE(c_funptr)
:: ext_c_method_ptr = C_NULL_FUNPTR ...
:: params ...
:: template_matrix_sym ...
:: template_matrix_nosym ...
:: csr_sparsity ...
TYPE(dbcsr_type),
POINTER :: dm_imag => NULL() ...
TYPE(csr_type)
:: s_matrix ...
TYPE(csr_type)
:: ks_matrix ...
TYPE(csr_type)
:: p_matrix ...
TYPE(csr_type)
:: imagp_matrix ...
LOGICAL
:: csr_screening ...
INTEGER,
DIMENSION(:), POINTER :: contacts_data => NULL() ...
INTEGER,
DIMENSION(:), POINTER :: nsgf => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: zeff => NULL() ...

SUBROUTINEcsr_interop_matrix_get_info(csr_interop_mat, nrows_total, ncols_total, nze_local, nze_total, nrows_local, data_type, first_row, rowptr_local, colind_local, nzerow_local, nzvals_local)

gets the fields of a C-interoperable CSR matrix

Arguments:
INTENT(in)
:: csr_interop_mat C-interoperable CSR matrix
INTEGER,
INTENT(out),
OPTIONAL
:: nrows_total total number of rows
INTEGER,
INTENT(out),
OPTIONAL
:: ncols_total total number of columns
INTEGER,
INTENT(out),
OPTIONAL
:: nze_local number of local nonzero elements
INTEGER,
INTENT(out),
OPTIONAL
:: nze_total total number of nonzero elements
INTEGER,
INTENT(out),
OPTIONAL
:: nrows_local number of local rows
INTEGER,
INTENT(out),
OPTIONAL
:: data_type data type
INTEGER,
INTENT(out),
OPTIONAL
:: first_row index of the first row (C indexing)
INTEGER,
INTENT(out),
OPTIONAL, POINTER
:: rowptr_local(:) row pointer (local - Fortran indexing)
INTEGER,
INTENT(out),
OPTIONAL, POINTER
:: colind_local(:) column index (local - Fortran indexing)
INTEGER,
INTENT(out),
OPTIONAL, POINTER
:: nzerow_local(:) number of nunzeros per row (index-i, local - Fortran indexing)
REAL(dp),
INTENT(out),
OPTIONAL, POINTER
:: nzvals_local(:) nonzero elements (local)

SUBROUTINEcsr_interop_nullify(csr_interop_mat)

nullifies (and zeroizes) a C-interoperable CSR matrix

Arguments:
INTENT(inout)
:: csr_interop_mat the matrix to be nullified

SUBROUTINEtransport_env_release(transport_env)

releases the transport_env

Arguments:
POINTER
:: transport_env the transport_env to be released