artn_step

namespace m_artn_step

Functions

subroutine, public artn_step (nat, etot, eng_force, ityp, pos, box, if_pos, displ_vec, lconv)

Routine to perform single step of artn research.

Parameters:

• nat – [in] number of atoms

• etot – [in] total energy of the engine

• eng_force – [in] force calculated by the engine

• ityp – [in] list of type of atoms

• pos – [in] atomic position

• box – [in] lattice vectors in columns

• if_pos – [in] list of fixed atomic degrees of freedom. 3 integers per atom, value 0 to fix the atom in corresponding direction, or value 1 to allow move.

• displ_vec – [out] displacement vector communicated to move_mode

• lconv – [out] flag for controlling convergence

subroutine artn_cstep(cnat, cetot, ceng_force, ctyp, cpos, cbox, cif_pos, cdispl_vec, clconv)

C wrapper to artn_step()

C-header

void artn_step(
               const int cnat,
               const double cetot,
               double *const ceng_force,
               int const *ctyp,
               double *const cpos,
               const double *cbox,
               const int *cif_pos,
               double *cdispl_vec,
               bool *clconv);

Parameters:

• cnat – [in] number of atoms

• cetot – [in] total energy of the engine

• ceng_force – [in] force calculated by the engine

• ctyp – [in] list of type of atoms

• cpos – [in] atomic position

• cbox – [in] lattice vectors in columns

• cif_pos – [in] list of fixed atomic degrees of freedom. 3 integers per atom, value 0 to fix the atom in corresponding direction, or value 1 to allow move.

• cdispl_vec – [out] displacement vector communicated to move_mode

• clconv – [out] flag for controlling convergence

subroutine, public artn_step_reset ()

Variables

real(dp), save dt_init

real(dp), save alpha_init

real(dp), save dt

real(dp), save alpha

integer, save nsteppos

real(dp), dimension(:,:), allocatable, save vel