.. Environ documentation api methods file. Created by Edan Bainglass on Sun Jul 3 2022. Methods ======= ``init_interface`` ################## - used to initialize the interface ``init_io`` ########### - used to initialize Environ's I/O - parameters - ``ionode`` (``LOGICAL``) - if the I/O node processor - ``ionode_id`` (``INTEGER``) - the I/O node processor number - ``comm`` (``INTEGER``) - the MPI communicator - ``program_unit`` (``INTEGER``) - the host's stdout unit - ``lstdout`` (``LOGICAL``) - if Environ is allowed to write to stdout ``read_input`` ############## - used to read Environ's input file - parameters - ``filename`` (``CHAR``) optional - the name of Environ's input file - defaults to ``environ.in`` - ``nsx`` (``*INTEGER``) optional - maximum number of species - defaults to 10 - used for species array allocations ``destroy`` ########### - used to destroy Environ's objects - parameters - ``level`` (``INTEGER``) optional - destruction scheme (calculation-dependent) - defaults to 1 ``update_cell`` ############### - used to set Environ's simulation cells at the start of a calculation - note that Environ does not support cell updating during the calculation - parameters - ``at`` (``REAL(DP)`` | ``SHAPE(3, 3)``) - the cell lattice ``update_electrons`` #################### - used to update Environ's electrons at each SCF step - parameters - ``rho_in`` (``REAL(DP)`` | ``SHAPE(:)``) - the electronic density array - ``nelec`` (``INTEGER``) optional - the expected number of electrons - if present, used as a sanity check against the integrated density - ``lscatter`` (``LOGICAL``) optional - if the density should be scattered over multiple processors - defaults to ``.FALSE.`` ``get_verbosity`` ################# - ``FUNCTION`` - getter for Environ's verbosity level ``calc_potential`` ################## - used to compute Environ's potential contribution at each SCF step - parameters - ``update`` (``LOGICAL``) - if Environ should start computing its potential - ``potential`` (``READ(DP)`` | ``SHAPE(:)``) - the returned calculated potential - ``local_verbose`` (``INTEGER``) optional - if present, added to Environ's verbosity level - ``lgather`` (``LOGICAL``) optional - if the potential should be gathered from multiple processors - defaults to ``.FALSE.``