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.