QE interface routines

Functions

subroutine artn_qe(force, etot, epsf_qe, nat, ntyp, ityp, atm, tau, at, alat, qe_istep, if_pos, vel, dt_init, fire_alpha_init, lconv, prefix_qe, tmp_dir_qe, qe_version_number)

Interface Quantum ESPRESSO/ARTn:
Author

Matic Poberznik,

Author

Miha Gunde

Author

Nicolas Salles

Purpose

We convert/compute/adapt some variables, modifies the input force to perform the ARTn algorithm

Parameters:

  • force – [inout] force calculated by the engine

  • etot – [in] total energy in current step

  • epsf_qe – [inout] force convergence threshold of the engine

  • nat – [in] number of atoms

  • ntyp – [in] number of atomic types

  • ityp – [in] atom types

  • atm – [in] name of atom corresponding to ityp

  • tau – [inout] atomic positions (needed for output only)

  • at – [in] lattice parameters in alat units

  • alat – [in] lattice parameter of QE

  • qe_istep – [in] current step

  • if_pos – [in] coordinates fixed by engine

  • vel – [inout] velocity of previous FIRE step

  • dt_init – [in] default time step in FIRE

  • fire_alpha_init – [in] initial value of alpha in FIRE

  • lconv – [out] flag for controlling convergence

  • prefix_qe – [in] prefix for scratch files of engine

  • tmp_dir_qe – [in] scratch directory of engine

  • nat – [in] [QE]