!-----------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations         !
!   Copyright (C) 2000 - 2014  CP2K developers group                          !
!-----------------------------------------------------------------------------!

! *****************************************************************************
!> \brief Empirical interatomic potentials for Silicon
!> \note
!>      Stefan Goedecker's OpenMP implementation of Bazant's EDIP & Lenosky's
!>      empirical interatomic potentials for Silicon.
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
MODULE eip_silicon
  USE atomic_kind_list_types,          ONLY: atomic_kind_list_type
  USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                             get_atomic_kind
  USE cell_types,                      ONLY: cell_type,&
                                             get_cell
  USE cp_output_handling,              ONLY: cp_p_file,&
                                             cp_print_key_finished_output,&
                                             cp_print_key_should_output,&
                                             cp_print_key_unit_nr
  USE cp_subsys_types,                 ONLY: cp_subsys_get,&
                                             cp_subsys_type
  USE distribution_1d_types,           ONLY: distribution_1d_type
  USE eip_environment_types,           ONLY: eip_env_get,&
                                             eip_environment_type
  USE force_env_types,                 ONLY: force_env_get,&
                                             force_env_type
  USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                             section_vals_type
  USE kinds,                           ONLY: dp
  USE message_passing,                 ONLY: mp_sum
  USE particle_types,                  ONLY: particle_type
  USE physcon,                         ONLY: angstrom,&
                                             evolt
  USE timings,                         ONLY: timeset,&
                                             timestop

  !$ USE OMP_LIB
#include "./common/cp_common_uses.f90"

  IMPLICIT NONE
  PRIVATE

  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eip_silicon'

  ! *** Public subroutines ***
  PUBLIC :: eip_bazant, eip_lenosky

!***

CONTAINS

! *****************************************************************************
!> \brief Interface routine of Goedecker's Bazant EDIP to CP2K
!> \param force_env The force environment
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par Literature
!>      http://www-math.mit.edu/~bazant/EDIP
!>      M.Z. Bazant & E. Kaxiras: Modeling of Covalent Bonding in Solids by
!>                                Inversion of Cohesive Energy Curves;
!>                                Phys. Rev. Lett. 77, 4370 (1996)
!>      M.Z. Bazant, E. Kaxiras and J.F. Justo: Environment-dependent interatomic
!>                                              potential for bulk silicon;
!>                                              Phys. Rev. B 56, 8542-8552 (1997)
!>      S. Goedecker: Optimization and parallelization of a force field for silicon
!>                    using OpenMP; CPC 148, 1 (2002)
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_bazant(force_env, error)
    TYPE(force_env_type), POINTER            :: force_env
    TYPE(cp_error_type), INTENT(inout)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_bazant', &
      routineP = moduleN//':'//routineN

    INTEGER :: handle, i, iparticle, iparticle_kind, iparticle_local, iw, &
      natom, nparticle_kind, nparticle_local, stat
    LOGICAL                                  :: failure
    REAL(KIND=dp)                            :: ekin, ener, ener_var, mass
    REAL(KIND=dp), ALLOCATABLE, &
      DIMENSION(:, :)                        :: rxyz
    REAL(KIND=dp), DIMENSION(3)              :: abc
    TYPE(atomic_kind_list_type), POINTER     :: atomic_kinds
    TYPE(atomic_kind_type), DIMENSION(:), &
      POINTER                                :: atomic_kind_set
    TYPE(atomic_kind_type), POINTER          :: atomic_kind
    TYPE(cell_type), POINTER                 :: cell
    TYPE(cp_logger_type), POINTER            :: logger
    TYPE(cp_subsys_type), POINTER            :: subsys
    TYPE(distribution_1d_type), POINTER      :: local_particles
    TYPE(eip_environment_type), POINTER      :: eip_env
    TYPE(particle_type), DIMENSION(:), &
      POINTER                                :: particle_set
    TYPE(section_vals_type), POINTER         :: eip_section

!   ------------------------------------------------------------------------

    CALL timeset(routineN,handle)

    NULLIFY(eip_env, cell, particle_set, eip_section, logger, atomic_kinds, &
            atomic_kind, local_particles, subsys, atomic_kind_set)

    ekin = 0.0_dp

    failure = .FALSE.
    logger => cp_error_get_logger(error)

    CPPrecondition(ASSOCIATED(force_env), cp_failure_level, routineP, error, failure)

    IF (.NOT. failure) THEN

      CALL force_env_get(force_env=force_env, eip_env=eip_env, error=error)
      CALL eip_env_get(eip_env=eip_env, cell=cell, particle_set=particle_set, &
                       subsys=subsys, local_particles=local_particles, &
                       atomic_kind_set=atomic_kind_set, error=error)
      CALL get_cell(cell=cell, abc=abc)

      eip_section => section_vals_get_subs_vals(eip_env%force_env_input, "EIP", &
                                                      error=error)
      natom = SIZE(particle_set)
      !natom = local_particles%n_el(1)

      ALLOCATE(rxyz(3,natom), stat=stat)
      CPPostcondition(stat == 0, cp_failure_level, routineP, error, failure)

      DO i = 1,natom
        !iparticle = local_particles%list(1)%array(i)
        rxyz(:,i) = particle_set(i)%r(:)*angstrom
      END DO

      CALL eip_bazant_silicon(nat=natom, alat=abc*angstrom, rxyz0=rxyz, &
                              fxyz=eip_env%eip_forces, ener=ener, &
                              coord=eip_env%coord_avg, ener_var=ener_var, &
                              coord_var=eip_env%coord_var, count=eip_env%count)

      !CALL get_part_ke(md_env, tbmd_energy%E_kinetic, int_grp=globalenv%para_env%group)
      CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds,error=error)

      nparticle_kind = atomic_kinds%n_els

      DO iparticle_kind = 1,nparticle_kind
        atomic_kind => atomic_kind_set(iparticle_kind)
        CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
        nparticle_local = local_particles%n_el(iparticle_kind)
        DO iparticle_local = 1,nparticle_local
          iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
          ekin = ekin +  0.5_dp * mass * &
                     (particle_set(iparticle)%v(1)* particle_set(iparticle)%v(1) &
                    + particle_set(iparticle)%v(2)* particle_set(iparticle)%v(2) &
                    + particle_set(iparticle)%v(3)* particle_set(iparticle)%v(3))
        END DO
      END DO

      ! sum all contributions to energy over calculated parts on all processors
      CALL mp_sum(ekin, force_env%para_env%group)
      eip_env%eip_kinetic_energy = ekin

      eip_env%eip_potential_energy = ener/evolt
      eip_env%eip_energy = eip_env%eip_kinetic_energy + eip_env%eip_potential_energy
      eip_env%eip_energy_var = ener_var/evolt

      DO i = 1,natom
        particle_set(i)%f(:) = eip_env%eip_forces(:,i)/evolt*angstrom
      END DO

      DEALLOCATE(rxyz, stat=stat)
      CPPostconditionNoFail(stat==0, cp_warning_level, routineP, error)

      ! Print
      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%ENERGIES", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES", &
                                  extension=".mmLog", error=error)

        CALL eip_print_energies(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%ENERGIES", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%ENERGIES_VAR", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES_VAR", &
                                  extension=".mmLog", error=error)

        CALL eip_print_energy_var(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%ENERGIES_VAR", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%FORCES", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%FORCES", &
                                  extension=".mmLog", error=error)

        CALL eip_print_forces(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%FORCES", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COORD_AVG", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_AVG", &
                                  extension=".mmLog", error=error)

        CALL eip_print_coord_avg(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COORD_AVG", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COORD_VAR", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_VAR", &
                                  extension=".mmLog", error=error)

        CALL eip_print_coord_var(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COORD_VAR", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COUNT", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COUNT", &
                                  extension=".mmLog", error=error)

        CALL eip_print_count(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COUNT", error=error)
      END IF

    END IF

    CALL timestop(handle)

  END SUBROUTINE eip_bazant

! *****************************************************************************
!> \brief Interface routine of Goedecker's Lenosky force field to CP2K
!> \param force_env The force environment
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par Literature
!>      T. Lenosky, et. al.: Highly optimized empirical potential model of silicon;
!>                           Modelling Simul. Sci. Eng., 8 (2000)
!>      S. Goedecker: Optimization and parallelization of a force field for silicon
!>                    using OpenMP; CPC 148, 1 (2002)
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_lenosky(force_env, error)
    TYPE(force_env_type), POINTER            :: force_env
    TYPE(cp_error_type), INTENT(inout)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_lenosky', &
      routineP = moduleN//':'//routineN

    INTEGER :: handle, i, iparticle, iparticle_kind, iparticle_local, iw, &
      natom, nparticle_kind, nparticle_local, stat
    LOGICAL                                  :: failure
    REAL(KIND=dp)                            :: ekin, ener, ener_var, mass
    REAL(KIND=dp), ALLOCATABLE, &
      DIMENSION(:, :)                        :: rxyz
    REAL(KIND=dp), DIMENSION(3)              :: abc
    TYPE(atomic_kind_list_type), POINTER     :: atomic_kinds
    TYPE(atomic_kind_type), DIMENSION(:), &
      POINTER                                :: atomic_kind_set
    TYPE(atomic_kind_type), POINTER          :: atomic_kind
    TYPE(cell_type), POINTER                 :: cell
    TYPE(cp_logger_type), POINTER            :: logger
    TYPE(cp_subsys_type), POINTER            :: subsys
    TYPE(distribution_1d_type), POINTER      :: local_particles
    TYPE(eip_environment_type), POINTER      :: eip_env
    TYPE(particle_type), DIMENSION(:), &
      POINTER                                :: particle_set
    TYPE(section_vals_type), POINTER         :: eip_section

!   ------------------------------------------------------------------------

    CALL timeset(routineN,handle)

    NULLIFY(eip_env, cell, particle_set, eip_section, logger, atomic_kinds, &
            atomic_kind, local_particles, subsys, atomic_kind_set)

    ekin = 0.0_dp

    failure = .FALSE.
    logger => cp_error_get_logger(error)

    CPPrecondition(ASSOCIATED(force_env), cp_failure_level, routineP, error, failure)

    IF (.NOT. failure) THEN

      CALL force_env_get(force_env=force_env, eip_env=eip_env, error=error)
      CALL eip_env_get(eip_env=eip_env, cell=cell, particle_set=particle_set, &
                       subsys=subsys, local_particles=local_particles, &
                       atomic_kind_set=atomic_kind_set, error=error)
      CALL get_cell(cell=cell, abc=abc)

      eip_section => section_vals_get_subs_vals(eip_env%force_env_input, "EIP", &
                                                      error=error)
      natom = SIZE(particle_set)
      !natom = local_particles%n_el(1)

      ALLOCATE(rxyz(3,natom), stat=stat)
      CPPostcondition(stat == 0, cp_failure_level, routineP, error, failure)

      DO i = 1,natom
        !iparticle = local_particles%list(1)%array(i)
        rxyz(:,i) = particle_set(i)%r(:)*angstrom
      END DO

      CALL eip_lenosky_silicon(nat=natom, alat=abc*angstrom, rxyz0=rxyz, &
                               fxyz=eip_env%eip_forces, ener=ener, &
                               coord=eip_env%coord_avg, ener_var=ener_var, &
                               coord_var=eip_env%coord_var, count=eip_env%count)

      !CALL get_part_ke(md_env, tbmd_energy%E_kinetic, int_grp=globalenv%para_env%group)
      CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds,error=error)

      nparticle_kind = atomic_kinds%n_els

      DO iparticle_kind = 1,nparticle_kind
        atomic_kind => atomic_kind_set(iparticle_kind)
        CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
        nparticle_local = local_particles%n_el(iparticle_kind)
        DO iparticle_local = 1,nparticle_local
          iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
          ekin = ekin +  0.5_dp * mass * &
                     (particle_set(iparticle)%v(1)* particle_set(iparticle)%v(1) &
                    + particle_set(iparticle)%v(2)* particle_set(iparticle)%v(2) &
                    + particle_set(iparticle)%v(3)* particle_set(iparticle)%v(3))
        END DO
      END DO

      ! sum all contributions to energy over calculated parts on all processors
      CALL mp_sum(ekin, force_env%para_env%group)
      eip_env%eip_kinetic_energy = ekin

      eip_env%eip_potential_energy = ener/evolt
      eip_env%eip_energy = eip_env%eip_kinetic_energy + eip_env%eip_potential_energy
      eip_env%eip_energy_var = ener_var/evolt

      DO i = 1,natom
        particle_set(i)%f(:) = eip_env%eip_forces(:,i)/evolt*angstrom
      END DO

      DEALLOCATE(rxyz, stat=stat)
      CPPostconditionNoFail(stat==0, cp_warning_level, routineP, error)

      ! Print
      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%ENERGIES", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES", &
                                  extension=".mmLog", error=error)

        CALL eip_print_energies(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%ENERGIES", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%ENERGIES_VAR", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES_VAR", &
                                  extension=".mmLog", error=error)

        CALL eip_print_energy_var(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%ENERGIES_VAR", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%FORCES", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%FORCES", &
                                  extension=".mmLog", error=error)

        CALL eip_print_forces(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%FORCES", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COORD_AVG", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_AVG", &
                                  extension=".mmLog", error=error)

        CALL eip_print_coord_avg(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COORD_AVG", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COORD_VAR", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_VAR", &
                                  extension=".mmLog", error=error)

        CALL eip_print_coord_var(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COORD_VAR", error=error)
      END IF

      IF (BTEST(cp_print_key_should_output(logger%iter_info, &
                eip_section, "PRINT%COUNT", error=error), cp_p_file)) THEN
        iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COUNT", &
                                  extension=".mmLog", error=error)

        CALL eip_print_count(eip_env=eip_env, output_unit=iw, error=error)
        CALL cp_print_key_finished_output(iw, logger, eip_section, &
                                          "PRINT%COUNT", error=error)
      END IF

    END IF

    CALL timestop(handle)

  END SUBROUTINE eip_lenosky

! *****************************************************************************
!> \brief Print routine for the EIP energies
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
!> \note
!>      As usual the EIP energies differ from the DFT energies!
!>      Only the relative energy differneces are correctly reproduced.
! *****************************************************************************
  SUBROUTINE eip_print_energies(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_energies', &
      routineP = moduleN//':'//routineN

!   ------------------------------------------------------------------------

    IF (output_unit > 0) THEN
      WRITE (UNIT=output_unit,FMT="(/,(T3,A,T55,F25.14))")&
             "Kinetic energy [Hartree]:        ",eip_env%eip_kinetic_energy, &
             "Potential energy [Hartree]:      ",eip_env%eip_potential_energy, &
             "Total EIP energy [Hartree]:      ",eip_env%eip_energy
    END IF

  END SUBROUTINE eip_print_energies

! *****************************************************************************
!> \brief Print routine for the variance of the energy/atom
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_print_energy_var(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_energy_var', &
      routineP = moduleN//':'//routineN

    INTEGER                                  :: unit_nr

!   ------------------------------------------------------------------------

    unit_nr = output_unit

    IF (unit_nr > 0) THEN

      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) "The variance of the EIP energy/atom!"
      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) eip_env%eip_energy_var

    END IF

  END SUBROUTINE eip_print_energy_var

! *****************************************************************************
!> \brief Print routine for the forces
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_print_forces(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_forces', &
      routineP = moduleN//':'//routineN

    INTEGER                                  :: iatom, natom, unit_nr
    TYPE(particle_type), DIMENSION(:), &
      POINTER                                :: particle_set

!   ------------------------------------------------------------------------

    NULLIFY(particle_set)

    unit_nr = output_unit

    IF (unit_nr > 0) THEN

      CALL eip_env_get(eip_env=eip_env, particle_set=particle_set, error=error)

      natom = SIZE(particle_set)

      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) "The EIP forces!"
      WRITE (unit_nr,*) ""
      WRITE(unit_nr, *) "Total EIP forces [Hartree/Bohr]"
      DO iatom = 1, natom
        WRITE (unit_nr,*) eip_env%eip_forces(1:3,iatom)
      END DO

    END IF

  END SUBROUTINE eip_print_forces

! *****************************************************************************
!> \brief Print routine for the average coordination number
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_print_coord_avg(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_coord_avg', &
      routineP = moduleN//':'//routineN

    INTEGER                                  :: unit_nr

!   ------------------------------------------------------------------------

    unit_nr = output_unit

    IF (unit_nr > 0) THEN

      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) "The average coordination number!"
      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) eip_env%coord_avg

    END IF

  END SUBROUTINE eip_print_coord_avg

! *****************************************************************************
!> \brief Print routine for the variance of the coordination number
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_print_coord_var(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_coord_var', &
      routineP = moduleN//':'//routineN

    INTEGER                                  :: unit_nr

!   ------------------------------------------------------------------------

    unit_nr = output_unit

    IF (unit_nr > 0) THEN

      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) "The variance of the coordination number!"
      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) eip_env%coord_var

    END IF

  END SUBROUTINE eip_print_coord_var

! *****************************************************************************
!> \brief Print routine for the function call counter
!> \param eip_env The eip environment of matter
!> \param output_unit The output unit
!> \param error variable to control error logging, stopping,...
!>        see module cp_error_handling
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
  SUBROUTINE eip_print_count(eip_env, output_unit, error)
    TYPE(eip_environment_type), POINTER      :: eip_env
    INTEGER, INTENT(IN)                      :: output_unit
    TYPE(cp_error_type), INTENT(INOUT)       :: error

    CHARACTER(len=*), PARAMETER :: routineN = 'eip_print_count', &
      routineP = moduleN//':'//routineN

    INTEGER                                  :: unit_nr

!   ------------------------------------------------------------------------

    unit_nr = output_unit

    IF (unit_nr > 0) THEN

      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) "The function call counter!"
      WRITE (unit_nr,*) ""
      WRITE (unit_nr,*) eip_env%count

    END IF

  END SUBROUTINE eip_print_count

! *****************************************************************************
!> \brief Bazant's EDIP (environment-dependent interatomic potential) for Silicon
!>      by Stefan Goedecker
!> \param nat number of atoms
!> \param alat lattice constants of the orthorombic box containing the particles
!> \param rxyz0 atomic positions in Angstrom, may be modified on output.
!>               If an atom is outside the box the program will bring it back
!>               into the box by translations through alat
!> \param fxyz forces in eV/A
!> \param ener total energy in eV
!> \param coord average coordination number
!> \param ener_var variance of the energy/atom
!> \param coord_var variance of the coordination number
!> \param count count is increased by one per call, has to be initialized
!>                to 0.e0_dp before first call of eip_bazant
!> \par Literature
!>      http://www-math.mit.edu/~bazant/EDIP
!>      M.Z. Bazant & E. Kaxiras: Modeling of Covalent Bonding in Solids by
!>                                Inversion of Cohesive Energy Curves;
!>                                Phys. Rev. Lett. 77, 4370 (1996)
!>      M.Z. Bazant, E. Kaxiras and J.F. Justo: Environment-dependent interatomic
!>                                              potential for bulk silicon;
!>                                              Phys. Rev. B 56, 8542-8552 (1997)
!>      S. Goedecker: Optimization and parallelization of a force field for silicon
!>                    using OpenMP; CPC 148, 1 (2002)
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
    SUBROUTINE eip_bazant_silicon(nat,alat,rxyz0,fxyz,ener,coord,ener_var,&
                                  coord_var,count)

    INTEGER                                  :: nat
    REAL(KIND=dp)                            :: alat, rxyz0, fxyz, ener, &
                                                coord, ener_var, coord_var, &
                                                count

        DIMENSION rxyz0(3,nat),fxyz(3,nat),alat(3)
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: rxyz
        INTEGER, ALLOCATABLE, DIMENSION(:,:)       :: lsta
        INTEGER, ALLOCATABLE, DIMENSION(:)         :: lstb
        INTEGER, ALLOCATABLE, DIMENSION(:)         :: lay
        INTEGER, ALLOCATABLE, DIMENSION(:,:,:,:)   :: icell
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: rel
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: txyz
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: s2,s3,sz
        INTEGER, ALLOCATABLE, DIMENSION(:)         :: num2,num3,numz

        REAL(KIND=dp) :: coord2, cut, cut2, ener2, rlc1i, rlc2i, rlc3i, tcoord, &
                         tcoord2, tener, tener2
        INTEGER       :: iam, iat, iat1, iat2, ii, i, il, in, indlst, indlstx, istop, &
                         istopg, l2, l3, laymx, ll1, ll2, ll3, lot, max_nbrs, myspace, &
                         l1, myspaceout, ncx, nn, nnbrx, npr

!        cut=par_a
        cut= 3.1213820e0_dp + 1.e-14_dp

        IF (count.eq.0)  OPEN(unit=10,file='bazant.mon',status='unknown')
        count=count+1.e0_dp

! linear scaling calculation of verlet list
        ll1=INT(alat(1)/cut)
        IF (ll1.lt.1) STOP 'alat(1) too small'
        ll2=INT(alat(2)/cut)
        IF (ll2.lt.1) STOP 'alat(2) too small'
        ll3=INT(alat(3)/cut)
        IF (ll3.lt.1) STOP 'alat(3) too small'

! determine number of threads
        npr=1
!$omp parallel private(iam)  shared (npr) default(none)
!$       iam=omp_get_thread_num()
!$       if (iam.eq.0) npr=omp_get_num_threads()
!$omp end parallel

! linear scaling calculation of verlet list

     IF (npr.le.1) THEN !serial if too few processors to gain by parallelizing

! set ncx for serial case, ncx for parallel case set below
        ncx=8
1234    ncx=ncx*2
        ALLOCATE(icell(0:ncx,-1:ll1,-1:ll2,-1:ll3))
        DO l3=-1,ll3
        DO l2=-1,ll2
        DO l1=-1,ll1
        icell(0,l1,l2,l3)=0
        ENDDO
        ENDDO
        ENDDO
        rlc1i=ll1/alat(1)
        rlc2i=ll2/alat(2)
        rlc3i=ll3/alat(3)

        DO 983,iat=1,nat
        rxyz0(1,iat)=MODULO(MODULO(rxyz0(1,iat),alat(1)),alat(1))
        rxyz0(2,iat)=MODULO(MODULO(rxyz0(2,iat),alat(2)),alat(2))
        rxyz0(3,iat)=MODULO(MODULO(rxyz0(3,iat),alat(3)),alat(3))
        l1=INT(rxyz0(1,iat)*rlc1i)
        l2=INT(rxyz0(2,iat)*rlc2i)
        l3=INT(rxyz0(3,iat)*rlc3i)

        ii=icell(0,l1,l2,l3)
        ii=ii+1
        icell(0,l1,l2,l3)=ii
        IF (ii.gt.ncx) THEN
        WRITE(10,*) count,'NCX too small',ncx
        DEALLOCATE(icell)
        GOTO 1234
        ENDIF
        icell(ii,l1,l2,l3)=iat
983     CONTINUE

     ELSE  ! parallel case

! periodization of particles can be done in parallel
!$omp parallel do shared (alat,nat,rxyz0) private(iat) default(none)
        DO 5983,iat=1,nat
        rxyz0(1,iat)=MODULO(MODULO(rxyz0(1,iat),alat(1)),alat(1))
        rxyz0(2,iat)=MODULO(MODULO(rxyz0(2,iat),alat(2)),alat(2))
        rxyz0(3,iat)=MODULO(MODULO(rxyz0(3,iat),alat(3)),alat(3))
5983    CONTINUE
!$omp end parallel do

! assignment to cell is done serially
! set ncx for parallel case, ncx for serial case set above
        ncx=8
4321    ncx=ncx*2
        ALLOCATE(icell(0:ncx,-1:ll1,-1:ll2,-1:ll3))
        DO l3=-1,ll3
        DO l2=-1,ll2
        DO l1=-1,ll1
        icell(0,l1,l2,l3)=0
        ENDDO
        ENDDO
        ENDDO

        rlc1i=ll1/alat(1)
        rlc2i=ll2/alat(2)
        rlc3i=ll3/alat(3)

        DO 6983,iat=1,nat
        l1=INT(rxyz0(1,iat)*rlc1i)
        l2=INT(rxyz0(2,iat)*rlc2i)
        l3=INT(rxyz0(3,iat)*rlc3i)
        ii=icell(0,l1,l2,l3)
        ii=ii+1
        icell(0,l1,l2,l3)=ii
        IF (ii.gt.ncx) THEN
        WRITE(10,*) count,'NCX too small',ncx
        DEALLOCATE(icell)
        GOTO 4321
        ENDIF
        icell(ii,l1,l2,l3)=iat
6983    CONTINUE

    ENDIF

! duplicate all atoms within boundary layer
        laymx=ncx*(2*ll1*ll2+2*ll1*ll3+2*ll2*ll3+4*ll1+4*ll2+4*ll3+8)
        nn=nat+laymx
        ALLOCATE(rxyz(3,nn),lay(nn))
        DO  iat=1,nat
        lay(iat)=iat
        rxyz(1,iat)=rxyz0(1,iat)
        rxyz(2,iat)=rxyz0(2,iat)
        rxyz(3,iat)=rxyz0(3,iat)
        ENDDO
        il=nat
! xy plane
        DO l2=0,ll2-1
        DO l1=0,ll1-1

        in=icell(0,l1,l2,0)
        icell(0,l1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,l2,ll3-1)
        icell(0,l1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,l1,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO
        ENDDO

! yz plane
        DO l3=0,ll3-1
        DO l2=0,ll2-1

        in=icell(0,0,l2,l3)
        icell(0,ll1,l2,l3)=in
        DO ii=1,in
        i=icell(ii,0,l2,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,l2,l3)
        icell(0,-1,l2,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO
        ENDDO

! xz plane
        DO l3=0,ll3-1
        DO l1=0,ll1-1

        in=icell(0,l1,0,l3)
        icell(0,l1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,l1,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,l1,ll2-1,l3)
        icell(0,l1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO
        ENDDO

! x axis
        DO l1=0,ll1-1

        in=icell(0,l1,0,0)
        icell(0,l1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,0,ll3-1)
        icell(0,l1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,l1,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,l1,ll2-1,0)
        icell(0,l1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,ll2-1,ll3-1)
        icell(0,l1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO

! y axis
        DO l2=0,ll2-1

        in=icell(0,0,l2,0)
        icell(0,ll1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,0,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,l2,ll3-1)
        icell(0,ll1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,0,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,l2,0)
        icell(0,-1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,l2,ll3-1)
        icell(0,-1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO

! z axis
        DO l3=0,ll3-1

        in=icell(0,0,0,l3)
        icell(0,ll1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,0,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,0,l3)
        icell(0,-1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,0,ll2-1,l3)
        icell(0,ll1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,ll2-1,l3)
        icell(0,-1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO

! corners
        in=icell(0,0,0,0)
        icell(0,ll1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,0,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,0,0)
        icell(0,-1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,ll2-1,0)
        icell(0,ll1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,ll2-1,0)
        icell(0,-1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,0,ll3-1)
        icell(0,ll1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,0,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,0,ll3-1)
        icell(0,-1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,0,ll2-1,ll3-1)
        icell(0,ll1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,ll2-1,ll3-1)
        icell(0,-1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ALLOCATE(lsta(2,nat))
        nnbrx=8
2345    nnbrx=3*nnbrx/2
        ALLOCATE(lstb(nnbrx*nat),rel(5,nnbrx*nat))

        indlstx=0

!$omp parallel default(none) &
!$omp private(iat,cut2,iam,ii,indlst,l1,l2,l3,myspace,npr) &
!$omp shared (indlstx,nat,nn,nnbrx,ncx,ll1,ll2,ll3,icell,lsta,lstb,lay, &
!$omp rel,rxyz,cut,myspaceout)

        npr=1
!$       npr=omp_get_num_threads()
        iam=0
!$       iam=omp_get_thread_num()

        cut2=cut**2
! assign contiguous portions of the arrays lstb and rel to the threads
        myspace=(nat*nnbrx)/npr
        IF (iam.eq.0) myspaceout=myspace
! Verlet list, relative positions
        indlst=0
      DO 6003,l3=0,ll3-1
      DO 6002,l2=0,ll2-1
      DO 6001,l1=0,ll1-1
      DO 6000,ii=1,icell(0,l1,l2,l3)
        iat=icell(ii,l1,l2,l3)
        IF ( ((iat-1)*npr)/nat .EQ. iam) THEN
!       write(*,*) 'sublstiat:iam,iat',iam,iat
        lsta(1,iat)=iam*myspace+indlst+1
        CALL sublstiat_b(iat,nn,ncx,ll1,ll2,ll3,l1,l2,l3,myspace, &
             rxyz,icell,lstb(iam*myspace+1),lay,rel(1,iam*myspace+1),cut2,indlst)
        lsta(2,iat)=iam*myspace+indlst
!        write(*,'(a,4(x,i3),100(x,i2))') &
!               'iam,iat,lsta',iam,iat,lsta(1,iat),lsta(2,iat), &
!                    (lstb(j),j=lsta(1,iat),lsta(2,iat))
        ENDIF

6000    CONTINUE
6001    CONTINUE
6002    CONTINUE
6003    CONTINUE
!$omp critical
        indlstx=MAX(indlstx,indlst)
!$omp end critical
!$omp end parallel

           IF (indlstx.ge.myspaceout) THEN
               WRITE(10,*) count,'NNBRX too  small', nnbrx
               DEALLOCATE(lstb,rel)
               GOTO 2345
           ENDIF

        istopg=0

!$omp parallel default(none)  &
!$omp private(iam,npr,iat,iat1,iat2,lot,istop,tcoord,tcoord2, &
!$omp tener,tener2,txyz,s2,s3,sz,num2,num3,numz,max_nbrs) &
!$omp shared (nat,nnbrx,lsta,lstb,rel,ener,ener2,fxyz,coord,coord2,istopg)

        npr=1
!$       npr=omp_get_num_threads()
        iam=0
!$       iam=omp_get_thread_num()

         max_nbrs=30

        IF (npr.ne.1) THEN
! PARALLEL CASE
! create temporary private scalars for reduction sum on energies and
!        temporary private array for reduction sum on forces
!$omp critical
        ALLOCATE(txyz(3,nat),s2(max_nbrs,8),s3(max_nbrs,7),sz(max_nbrs,6),  &
                 num2(max_nbrs),num3(max_nbrs),numz(max_nbrs))
!$omp end critical
        IF (iam.eq.0) THEN
        ener=0.e0_dp
        ener2=0.e0_dp
        coord=0.e0_dp
        coord2=0.e0_dp
        ENDIF
!$omp do
        DO iat=1,nat
        fxyz(1,iat)=0.e0_dp
        fxyz(2,iat)=0.e0_dp
        fxyz(3,iat)=0.e0_dp
        ENDDO
!$omp barrier

! Each thread treats at most lot atoms
        lot=INT(float(nat)/float(npr)+.999999999999e0_dp)
        iat1=iam*lot+1
        iat2=MIN((iam+1)*lot,nat)
!       write(*,*) 'subfeniat:iat1,iat2,iam',iat1,iat2,iam
        CALL subfeniat_b(iat1,iat2,nat,lsta,lstb,rel,tener,tener2,  &
          tcoord,tcoord2,nnbrx,txyz,max_nbrs,istop,  &
          s2(1,1),s2(1,2),s2(1,3),s2(1,4),s2(1,5),s2(1,6),s2(1,7),s2(1,8),  &
          num2,s3(1,1),s3(1,2),s3(1,3),s3(1,4),s3(1,5),s3(1,6),s3(1,7),  &
          num3,sz(1,1),sz(1,2),sz(1,3),sz(1,4),sz(1,5),sz(1,6),numz)

!$omp critical
        ener=ener+tener
        ener2=ener2+tener2
        coord=coord+tcoord
        coord2=coord2+tcoord2
        istopg=istopg+istop
        DO 8093,iat=1,nat
        fxyz(1,iat)=fxyz(1,iat)+txyz(1,iat)
        fxyz(2,iat)=fxyz(2,iat)+txyz(2,iat)
        fxyz(3,iat)=fxyz(3,iat)+txyz(3,iat)
8093    CONTINUE
        DEALLOCATE(txyz,s2,s3,sz,num2,num3,numz)
!$omp end critical

        ELSE
! SERIAL CASE
        iat1=1
        iat2=nat
        ALLOCATE(s2(max_nbrs,8),s3(max_nbrs,7),sz(max_nbrs,6),  &
                 num2(max_nbrs),num3(max_nbrs),numz(max_nbrs))
        CALL subfeniat_b(iat1,iat2,nat,lsta,lstb,rel,ener,ener2,  &
          coord,coord2,nnbrx,fxyz,max_nbrs,istopg,  &
          s2(1,1),s2(1,2),s2(1,3),s2(1,4),s2(1,5),s2(1,6),s2(1,7),s2(1,8),  &
          num2,s3(1,1),s3(1,2),s3(1,3),s3(1,4),s3(1,5),s3(1,6),s3(1,7),  &
          num3,sz(1,1),sz(1,2),sz(1,3),sz(1,4),sz(1,5),sz(1,6),numz)
        DEALLOCATE(s2,s3,sz,num2,num3,numz)

        ENDIF
!$omp end parallel

!         write(*,*) 'ener,norm force', &
!                    ener,DNRM2(3*nat,fxyz,1)
        IF (istopg.gt.0) STOP 'DIMENSION ERROR (see WARNING above)'
        ener_var=ener2/nat-(ener/nat)**2
        coord=coord/nat
        coord_var=coord2/nat-coord**2

        DEALLOCATE(rxyz,icell,lay,lsta,lstb,rel)

        END SUBROUTINE eip_bazant_silicon

! *****************************************************************************
!> \brief ...
!> \param iat1 ...
!> \param iat2 ...
!> \param nat ...
!> \param lsta ...
!> \param lstb ...
!> \param rel ...
!> \param ener ...
!> \param ener2 ...
!> \param coord ...
!> \param coord2 ...
!> \param nnbrx ...
!> \param ff ...
!> \param max_nbrs ...
!> \param istop ...
!> \param s2_t0 ...
!> \param s2_t1 ...
!> \param s2_t2 ...
!> \param s2_t3 ...
!> \param s2_dx ...
!> \param s2_dy ...
!> \param s2_dz ...
!> \param s2_r ...
!> \param num2 ...
!> \param s3_g ...
!> \param s3_dg ...
!> \param s3_rinv ...
!> \param s3_dx ...
!> \param s3_dy ...
!> \param s3_dz ...
!> \param s3_r ...
!> \param num3 ...
!> \param sz_df ...
!> \param sz_sum ...
!> \param sz_dx ...
!> \param sz_dy ...
!> \param sz_dz ...
!> \param sz_r ...
!> \param numz ...
! *****************************************************************************
        SUBROUTINE subfeniat_b(iat1,iat2,nat,lsta,lstb,rel,ener,ener2,  &
          coord,coord2,nnbrx,ff,max_nbrs,istop,  &
          s2_t0,s2_t1,s2_t2,s2_t3,s2_dx,s2_dy,s2_dz,s2_r,  &
          num2,s3_g,s3_dg,s3_rinv,s3_dx,s3_dy,s3_dz,s3_r,  &
          num3,sz_df,sz_sum,sz_dx,sz_dy,sz_dz,sz_r,numz)
! This subroutine is a modification of a subroutine that is available at
! http://www-math.mit.edu/~bazant/EDIP/ and for which Martin Z. Bazant
! and Harvard University have a 1997 copyright.
! The modifications were done by S. Goedecker on April 10, 2002.
! The routines are included with the permission of M. Bazant into this package.

!  ------------------------- VARIABLE DECLARATIONS -------------------------
    INTEGER                                  :: iat1, iat2, nat, lsta(2,nat)
    REAL(KIND=dp)                            :: ener, ener2, coord, coord2
    INTEGER                                  :: nnbrx
    REAL(KIND=dp)                            :: rel(5,nnbrx*nat)
    INTEGER                                  :: lstb(nnbrx*nat)
    REAL(KIND=dp)                            :: ff(3,nat)
    INTEGER                                  :: max_nbrs, istop
    REAL(KIND=dp) :: s2_t0(max_nbrs), s2_t1(max_nbrs), s2_t2(max_nbrs), &
      s2_t3(max_nbrs), s2_dx(max_nbrs), s2_dy(max_nbrs), s2_dz(max_nbrs), &
      s2_r(max_nbrs)
    INTEGER                                  :: num2(max_nbrs)
    REAL(KIND=dp) :: s3_g(max_nbrs), s3_dg(max_nbrs), s3_rinv(max_nbrs), &
      s3_dx(max_nbrs), s3_dy(max_nbrs), s3_dz(max_nbrs), s3_r(max_nbrs)
    INTEGER                                  :: num3(max_nbrs)
    REAL(KIND=dp) :: sz_df(max_nbrs), sz_sum(max_nbrs), sz_dx(max_nbrs), &
      sz_dy(max_nbrs), sz_dz(max_nbrs), sz_r(max_nbrs)
    INTEGER                                  :: numz(max_nbrs)

    INTEGER                                  :: i, j, k, l, n, n2, n3, nj, &
                                                nk, nl, nz
    REAL(KIND=dp) :: bmc, cmbinv, coord_iat, dEdrl, dEdrlx, dEdrly, dEdrlz, &
      den, dhdl, dHdx, dp1, dtau, dV2dZ, dV2ijx, dV2ijy, dV2ijz, dV2j, dV3dZ, &
      dV3l, dV3ljx, dV3ljy, dV3ljz, dV3lkx, dV3lky, dV3lkz, dV3rij, dV3rijx, &
      dV3rijy, dV3rijz, dV3rik, dV3rikx, dV3riky, dV3rikz, dwinv, dx, dxdZ, &
      dy, dz, ener_iat, fjx, fjy, fjz, fkx, fky, fkz, fZ, H, lcos, muhalf, &
      par_a, par_alp, par_b, par_bet, par_bg, par_c, par_cap_A, par_cap_B, &
      par_delta, par_eta, par_gam, par_lam, par_mu, par_palp, par_Qo, par_rh, &
      par_sig, pZ, Qort, r, rinv, rmainv, rmbinv, tau, temp0, temp1, u1, u2, &
      u3, u4, u5, winv, x, xarg, xinv
    REAL(KIND=dp) :: xinv3, Z

!   size of s2[]
!   atom ID numbers for s2[]
!   size of s3[]
!   atom ID numbers for s3[]
!   size of sz[]
!   atom ID numbers for sz[]
!   indices for the store arrays
!   EDIP parameters

          par_cap_A = 5.6714030e0_dp
          par_cap_B = 2.0002804e0_dp
          par_rh = 1.2085196e0_dp
          par_a = 3.1213820e0_dp
          par_sig = 0.5774108e0_dp
          par_lam = 1.4533108e0_dp
          par_gam = 1.1247945e0_dp
          par_b = 3.1213820e0_dp
          par_c = 2.5609104e0_dp
          par_delta = 78.7590539e0_dp
          par_mu = 0.6966326e0_dp
          par_Qo = 312.1341346e0_dp
          par_palp = 1.4074424e0_dp
          par_bet = 0.0070975e0_dp
          par_alp = 3.1083847e0_dp

          u1 = -0.165799e0_dp
          u2 = 32.557e0_dp
          u3 = 0.286198e0_dp
          u4 = 0.66e0_dp

          par_bg=par_a
          par_eta = par_delta/par_Qo

          DO i=1, nat
            ff(1,i) = 0.0e0_dp
            ff(2,i) = 0.0e0_dp
            ff(3,i) = 0.0e0_dp
          END DO

          coord=0.e0_dp
          coord2=0.e0_dp
          ener=0.e0_dp
          ener2=0.e0_dp
          istop=0

!   COMBINE COEFFICIENTS

          Qort = SQRT(par_Qo)
          muhalf = par_mu*0.5e0_dp
          u5 = u2*u4
          bmc = par_b-par_c
          cmbinv = 1.0e0_dp/(par_c-par_b)

!  --- LEVEL 1: OUTER LOOP OVER ATOMS ---

          DO 1000, i= iat1, iat2

!   RESET COORDINATION AND NEIGHBOR NUMBERS

            coord_iat=0.e0_dp
            ener_iat=0.e0_dp
            Z = 0.0e0_dp
            n2 = 1
            n3 = 1
            nz = 1

!  --- LEVEL 2: LOOP PREPASS OVER PAIRS ---

            DO n=lsta(1,i),lsta(2,i)
              j=lstb(n)

!   PARTS OF TWO-BODY INTERACTION r<par_a

                num2(n2) = j
                dx = -rel(1,n)
                dy = -rel(2,n)
                dz = -rel(3,n)
                r=rel(4,n)
                rinv=rel(5,n)
                rmainv = 1.e0_dp/(r-par_a)
                s2_t0(n2) = par_cap_A*EXP(par_sig*rmainv)
                s2_t1(n2) = (par_cap_B*rinv)**par_rh
                s2_t2(n2) = par_rh*rinv
                s2_t3(n2) = par_sig*rmainv*rmainv
                s2_dx(n2) = dx
                s2_dy(n2) = dy
                s2_dz(n2) = dz
                s2_r(n2)  = r
                n2 = n2 + 1
                IF (n2.gt.max_nbrs) THEN
                WRITE(*,*) 'WARNING enlarge max_nbrs'
                istop=1
                RETURN
                ENDIF

! coordination number calculated with soft cutoff between first
! nearest neighbor and midpoint of first and second nearest neighbor
        IF (r.le.2.36e0_dp) THEN
        coord_iat=coord_iat+1.e0_dp
        ELSE IF (r.ge.3.12e0_dp) THEN
        ELSE
        xarg=(r-2.36e0_dp)*(1.e0_dp/(3.12e0_dp-2.36e0_dp))
        coord_iat=coord_iat+(2*xarg+1.e0_dp)*(xarg-1.e0_dp)**2
        ENDIF

!   RADIAL PARTS OF THREE-BODY INTERACTION r<par_b

                IF(r .LT. par_bg)  THEN

                  num3(n3) = j
                  rmbinv = 1.e0_dp/(r-par_bg)
                  temp1 = par_gam*rmbinv
                  temp0 = EXP(temp1)
                  s3_g(n3) = temp0
                  s3_dg(n3) = -rmbinv*temp1*temp0
                  s3_dx(n3) = dx
                  s3_dy(n3) = dy
                  s3_dz(n3) = dz
                  s3_rinv(n3) = rinv
                  s3_r(n3) = r
                  n3 = n3 + 1
                  IF (n3.gt.max_nbrs) THEN
                  WRITE(*,*) 'WARNING enlarge max_nbrs'
                  istop=1
                  RETURN
                  ENDIF

!   COORDINATION AND NEIGHBOR FUNCTION par_c<r<par_b

                  IF(r .LT. par_b) THEN
                    IF(r .LT. par_c) THEN
                    Z = Z + 1.e0_dp
                   ELSE
                    xinv = bmc/(r-par_c)
                    xinv3 = xinv*xinv*xinv
                    den = 1.e0_dp/(1 - xinv3)
                    temp1 = par_alp*den
                    fZ = EXP(temp1)
                    Z = Z + fZ
                    numz(nz) = j
                    sz_df(nz) = fZ*temp1*den*3.e0_dp*xinv3*xinv*cmbinv
!   df/dr
                    sz_dx(nz) = dx
                    sz_dy(nz) = dy
                    sz_dz(nz) = dz
                    sz_r(nz) = r
                    nz = nz + 1
                    IF (nz.gt.max_nbrs) THEN
                    WRITE(*,*) 'WARNING enlarge max_nbrs'
                    istop=1
                    RETURN
                    ENDIF
                   END IF
!  r < par_C
                  END IF
!  r < par_b
                  END IF
!  r < par_bg
              END DO

!   ZERO ACCUMULATION ARRAY FOR ENVIRONMENT FORCES

              DO nl=1, nz-1
                sz_sum(nl)=0.e0_dp
              END DO

!   ENVIRONMENT-DEPENDENCE OF PAIR INTERACTION

              temp0 = par_bet*Z
              pZ = par_palp*EXP(-temp0*Z)
!   bond order
              dp1 = -2.e0_dp*temp0*pZ
!   derivative of bond order

!  --- LEVEL 2: LOOP FOR PAIR INTERACTIONS ---

            DO nj=1, n2-1

              temp0 = s2_t1(nj) - pZ

!   two-body energy V2(rij,Z)

              ener_iat = ener_iat + temp0*s2_t0(nj)

!   two-body forces

              dV2j = - s2_t0(nj) * (s2_t1(nj)*s2_t2(nj) + temp0 * s2_t3(nj))
!   dV2/dr
              dV2ijx = dV2j * s2_dx(nj)
              dV2ijy = dV2j * s2_dy(nj)
              dV2ijz = dV2j * s2_dz(nj)
              ff(1,i) = ff(1,i) + dV2ijx
              ff(2,i) = ff(2,i) + dV2ijy
              ff(3,i) = ff(3,i) + dV2ijz
              j = num2(nj)
              ff(1,j) = ff(1,j) - dV2ijx
              ff(2,j) = ff(2,j) - dV2ijy
              ff(3,j) = ff(3,j) - dV2ijz

!  --- LEVEL 3: LOOP FOR PAIR COORDINATION FORCES ---

              dV2dZ = - dp1 * s2_t0(nj)
              DO nl=1, nz-1
                 sz_sum(nl) =  sz_sum(nl) + dV2dZ
              END DO

            END DO

!   COORDINATION-DEPENDENCE OF THREE-BODY INTERACTION

              winv = Qort*EXP(-muhalf*Z)
!   inverse width of angular function
              dwinv = -muhalf*winv
!   its derivative
              temp0 = EXP(-u4*Z)
              tau = u1+u2*temp0*(u3-temp0)
!   -cosine of angular minimum
              dtau = u5*temp0*(2*temp0-u3)
!   its derivative

!  --- LEVEL 2: FIRST LOOP FOR THREE-BODY INTERACTIONS ---

            DO nj=1, n3-2

              j=num3(nj)

!  --- LEVEL 3: SECOND LOOP FOR THREE-BODY INTERACTIONS ---

              DO nk=nj+1, n3-1

                k=num3(nk)

!   angular function h(l,Z)

                lcos=s3_dx(nj)*s3_dx(nk)+s3_dy(nj)*s3_dy(nk)+s3_dz(nj)*s3_dz(nk)
                x = (lcos + tau)*winv
                temp0 = EXP(-x*x)

                H = par_lam*(1 - temp0 + par_eta*x*x)
                dHdx = 2*par_lam*x*(temp0 + par_eta)

                dhdl = dHdx*winv

!   three-body energy

                temp1 = s3_g(nj) * s3_g(nk)
                ener_iat = ener_iat + temp1*H

!   (-) radial force on atom j

                dV3rij = s3_dg(nj) * s3_g(nk) * H
                dV3rijx = dV3rij * s3_dx(nj)
                dV3rijy = dV3rij * s3_dy(nj)
                dV3rijz = dV3rij * s3_dz(nj)
                fjx = dV3rijx
                fjy = dV3rijy
                fjz = dV3rijz

!   (-) radial force on atom k

                dV3rik = s3_g(nj) * s3_dg(nk) * H
                dV3rikx = dV3rik * s3_dx(nk)
                dV3riky = dV3rik * s3_dy(nk)
                dV3rikz = dV3rik * s3_dz(nk)
                fkx = dV3rikx
                fky = dV3riky
                fkz = dV3rikz

!   (-) angular force on j

                dV3l = temp1*dhdl
                dV3ljx = dV3l * (s3_dx(nk) - lcos * s3_dx(nj)) * s3_rinv(nj)
                dV3ljy = dV3l * (s3_dy(nk) - lcos * s3_dy(nj)) * s3_rinv(nj)
                dV3ljz = dV3l * (s3_dz(nk) - lcos * s3_dz(nj)) * s3_rinv(nj)
                fjx = fjx + dV3ljx
                fjy = fjy + dV3ljy
                fjz = fjz + dV3ljz

!   (-) angular force on k

                dV3lkx = dV3l * (s3_dx(nj) - lcos * s3_dx(nk)) * s3_rinv(nk)
                dV3lky = dV3l * (s3_dy(nj) - lcos * s3_dy(nk)) * s3_rinv(nk)
                dV3lkz = dV3l * (s3_dz(nj) - lcos * s3_dz(nk)) * s3_rinv(nk)
                fkx = fkx + dV3lkx
                fky = fky + dV3lky
                fkz = fkz + dV3lkz

!   apply radial + angular forces to i, j, k

                ff(1,j) = ff(1,j) - fjx
                ff(2,j) = ff(2,j) - fjy
                ff(3,j) = ff(3,j) - fjz
                ff(1,k) = ff(1,k) - fkx
                ff(2,k) = ff(2,k) - fky
                ff(3,k) = ff(3,k) - fkz
                ff(1,i) = ff(1,i) + fjx + fkx
                ff(2,i) = ff(2,i) + fjy + fky
                ff(3,i) = ff(3,i) + fjz + fkz

!   prefactor for 4-body forces from coordination
                  dxdZ = dwinv*(lcos + tau) + winv*dtau
                  dV3dZ = temp1*dHdx*dxdZ

!  --- LEVEL 4: LOOP FOR THREE-BODY COORDINATION FORCES ---

                  DO nl=1, nz-1
                    sz_sum(nl) = sz_sum(nl) + dV3dZ
                  END DO
              END DO
            END DO

!  --- LEVEL 2: LOOP TO APPLY COORDINATION FORCES ---

            DO nl=1, nz-1

                dEdrl = sz_sum(nl) * sz_df(nl)
                dEdrlx = dEdrl * sz_dx(nl)
                dEdrly = dEdrl * sz_dy(nl)
                dEdrlz = dEdrl * sz_dz(nl)
                ff(1,i) = ff(1,i) + dEdrlx
                ff(2,i) = ff(2,i) + dEdrly
                ff(3,i) = ff(3,i) + dEdrlz
                l = numz(nl)
                ff(1,l) = ff(1,l) - dEdrlx
                ff(2,l) = ff(2,l) - dEdrly
                ff(3,l) = ff(3,l) - dEdrlz

            END DO

        coord=coord+coord_iat
        coord2=coord2+coord_iat**2
        ener = ener + ener_iat
        ener2 = ener2 + ener_iat**2

1000      CONTINUE

        RETURN
        END SUBROUTINE subfeniat_b

! *****************************************************************************
!> \brief ...
!> \param iat ...
!> \param nn ...
!> \param ncx ...
!> \param ll1 ...
!> \param ll2 ...
!> \param ll3 ...
!> \param l1 ...
!> \param l2 ...
!> \param l3 ...
!> \param myspace ...
!> \param rxyz ...
!> \param icell ...
!> \param lstb ...
!> \param lay ...
!> \param rel ...
!> \param cut2 ...
!> \param indlst ...
! *****************************************************************************
        SUBROUTINE sublstiat_b(iat,nn,ncx,ll1,ll2,ll3,l1,l2,l3,myspace, &
                   rxyz,icell,lstb,lay,rel,cut2,indlst)
! finds the neighbours of atom iat (specified by lsta and lstb) and and
! the relative position rel of iat with respect to these neighbours
    INTEGER                                  :: iat, nn, ncx, ll1, ll2, ll3, &
                                                l1, l2, l3, myspace
    REAL(KIND=dp)                            :: rxyz
    INTEGER                                  :: icell, lstb, lay
    REAL(KIND=dp)                            :: rel, cut2
    INTEGER                                  :: indlst

        DIMENSION rxyz(3,nn),lay(nn),icell(0:ncx,-1:ll1,-1:ll2,-1:ll3), &
                  lstb(0:myspace-1),rel(5,0:myspace-1)

        INTEGER       :: jat, k1, k2, k3, jj
        REAL(KIND=dp) :: rr2, tt, tti, xrel, yrel, zrel

        DO 6003,k3=l3-1,l3+1
        DO 6002,k2=l2-1,l2+1
        DO 6001,k1=l1-1,l1+1
        DO 6000,jj=1,icell(0,k1,k2,k3)
          jat=icell(jj,k1,k2,k3)
          IF (jat.eq.iat) GOTO 6000
          xrel= rxyz(1,iat)-rxyz(1,jat)
          yrel= rxyz(2,iat)-rxyz(2,jat)
          zrel= rxyz(3,iat)-rxyz(3,jat)
          rr2=xrel**2 + yrel**2 + zrel**2
          IF ( rr2 .LE. cut2 ) THEN
           indlst=MIN(indlst,myspace-1)
           lstb(indlst)=lay(jat)
!        write(*,*) 'iat,indlst,lay(jat)',iat,indlst,lay(jat)
           tt=SQRT(rr2)
           tti=1.e0_dp/tt
           rel(1,indlst)=xrel*tti
           rel(2,indlst)=yrel*tti
           rel(3,indlst)=zrel*tti
           rel(4,indlst)=tt
           rel(5,indlst)=tti
           indlst= indlst+1
          ENDIF
6000        CONTINUE
6001        CONTINUE
6002        CONTINUE
6003        CONTINUE

        RETURN
        END SUBROUTINE sublstiat_b

! *****************************************************************************
!> \brief Lenosky's "highly optimized empirical potential model of silicon"
!>      by Stefan Goedecker
!> \param nat number of atoms
!> \param alat lattice constants of the orthorombic box containing the particles
!> \param rxyz0 atomic positions in Angstrom, may be modified on output.
!>               If an atom is outside the box the program will bring it back
!>               into the box by translations through alat
!> \param fxyz forces in eV/A
!> \param ener total energy in eV
!> \param coord average coordination number
!> \param ener_var variance of the energy/atom
!> \param coord_var variance of the coordination number
!> \param count count is increased by one per call, has to be initialized
!>                to 0.e0_dp before first call of eip_bazant
!> \par Literature
!>      T. Lenosky, et. al.: Highly optimized empirical potential model of silicon;
!>                           Modelling Simul. Sci. Eng., 8 (2000)
!>      S. Goedecker: Optimization and parallelization of a force field for silicon
!>                    using OpenMP; CPC 148, 1 (2002)
!> \par History
!>      03.2006 initial create [tdk]
!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
! *****************************************************************************
    SUBROUTINE eip_lenosky_silicon(nat,alat,rxyz0,fxyz,ener,coord,ener_var,&
                                   coord_var,count)

    INTEGER                                  :: nat
    REAL(KIND=dp)                            :: alat, rxyz0, fxyz, ener, &
                                                coord, ener_var, coord_var, &
                                                count

        DIMENSION rxyz0(3,nat),fxyz(3,nat),alat(3)
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: rxyz
        INTEGER, ALLOCATABLE, DIMENSION(:,:)       :: lsta
        INTEGER, ALLOCATABLE, DIMENSION(:)         :: lstb
        INTEGER, ALLOCATABLE, DIMENSION(:)         :: lay
        INTEGER, ALLOCATABLE, DIMENSION(:,:,:,:)   :: icell
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: rel
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: txyz
        REAL(KIND=dp), ALLOCATABLE, DIMENSION(:,:) :: f2ij,f3ij,f3ik

        REAL(KIND=dp) :: coord2, cut, cut2, ener2, tcoord, &
                         tcoord2, tener, tener2
        INTEGER       :: i, iam, iat, iat1, iat2, ii, il, in, indlst, indlstx,&
                         istop, istopg, l1, l2, l3, ll1, ll2, ll3, lot, ncx, nn, &
                         nnbrx, npjkx, npjx, laymx, npr, rlc1i, rlc2i, rlc3i, &
                         myspace, myspaceout

!        tmax_phi= 0.4500000e+01_dp
!        cut=tmax_phi
        cut= 0.4500000e+01_dp

        IF (count.eq.0)  OPEN(unit=10,file='lenosky.mon',status='unknown')
        count=count+1.e0_dp

! linear scaling calculation of verlet list
        ll1=INT(alat(1)/cut)
        IF (ll1.lt.1) STOP 'alat(1) too small'
        ll2=INT(alat(2)/cut)
        IF (ll2.lt.1) STOP 'alat(2) too small'
        ll3=INT(alat(3)/cut)
        IF (ll3.lt.1) STOP 'alat(3) too small'

! determine number of threads
        npr=1
!$omp parallel private(iam)  shared (npr) default(none)
!$       iam=omp_get_thread_num()
!$       if (iam.eq.0) npr=omp_get_num_threads()
!$omp end parallel

! linear scaling calculation of verlet list

     IF (npr.le.1) THEN !serial if too few processors to gain by parallelizing

! set ncx for serial case, ncx for parallel case set below
        ncx=8
1234    ncx=ncx*2
        ALLOCATE(icell(0:ncx,-1:ll1,-1:ll2,-1:ll3))
        DO 984,l3=-1,ll3
        DO 985,l2=-1,ll2
        DO 986,l1=-1,ll1
        icell(0,l1,l2,l3)=0
986     CONTINUE
985     CONTINUE
984     CONTINUE
        rlc1i=INT(ll1/alat(1))
        rlc2i=INT(ll2/alat(2))
        rlc3i=INT(ll3/alat(3))

        DO 983,iat=1,nat
        rxyz0(1,iat)=MODULO(MODULO(rxyz0(1,iat),alat(1)),alat(1))
        rxyz0(2,iat)=MODULO(MODULO(rxyz0(2,iat),alat(2)),alat(2))
        rxyz0(3,iat)=MODULO(MODULO(rxyz0(3,iat),alat(3)),alat(3))
        l1=INT(rxyz0(1,iat)*rlc1i)
        l2=INT(rxyz0(2,iat)*rlc2i)
        l3=INT(rxyz0(3,iat)*rlc3i)

        ii=icell(0,l1,l2,l3)
        ii=ii+1
        icell(0,l1,l2,l3)=ii
        IF (ii.gt.ncx) THEN
        WRITE(10,*) count,'NCX too small',ncx
        DEALLOCATE(icell)
        GOTO 1234
        ENDIF
        icell(ii,l1,l2,l3)=iat
983     CONTINUE

     ELSE  ! parallel case

! periodization of particles can be done in parallel
!$omp parallel do shared (alat,nat,rxyz0) private(iat) default(none)
        DO 5983,iat=1,nat
        rxyz0(1,iat)=MODULO(MODULO(rxyz0(1,iat),alat(1)),alat(1))
        rxyz0(2,iat)=MODULO(MODULO(rxyz0(2,iat),alat(2)),alat(2))
        rxyz0(3,iat)=MODULO(MODULO(rxyz0(3,iat),alat(3)),alat(3))
5983    CONTINUE
!$omp end parallel do

! assignment to cell is done serially
! set ncx for parallel case, ncx for serial case set above
        ncx=8
4321    ncx=ncx*2
        ALLOCATE(icell(0:ncx,-1:ll1,-1:ll2,-1:ll3))
        DO 3984,l3=-1,ll3
        DO 3985,l2=-1,ll2
        DO 3986,l1=-1,ll1
        icell(0,l1,l2,l3)=0
3986    CONTINUE
3985    CONTINUE
3984    CONTINUE
        rlc1i=INT(ll1/alat(1))
        rlc2i=INT(ll2/alat(2))
        rlc3i=INT(ll3/alat(3))

        DO 6983,iat=1,nat
        l1=INT(rxyz0(1,iat)*rlc1i)
        l2=INT(rxyz0(2,iat)*rlc2i)
        l3=INT(rxyz0(3,iat)*rlc3i)
        ii=icell(0,l1,l2,l3)
        ii=ii+1
        icell(0,l1,l2,l3)=ii
        IF (ii.gt.ncx) THEN
        WRITE(10,*) count,'NCX too small',ncx
        DEALLOCATE(icell)
        GOTO 4321
        ENDIF
        icell(ii,l1,l2,l3)=iat
6983    CONTINUE

    ENDIF

! duplicate all atoms within boundary layer
        laymx=ncx*(2*ll1*ll2+2*ll1*ll3+2*ll2*ll3+4*ll1+4*ll2+4*ll3+8)
        nn=nat+laymx
        ALLOCATE(rxyz(3,nn),lay(nn))
        DO  iat=1,nat
        lay(iat)=iat
        rxyz(1,iat)=rxyz0(1,iat)
        rxyz(2,iat)=rxyz0(2,iat)
        rxyz(3,iat)=rxyz0(3,iat)
        ENDDO
        il=nat
! xy plane
        DO l2=0,ll2-1
        DO l1=0,ll1-1

        in=icell(0,l1,l2,0)
        icell(0,l1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,l2,ll3-1)
        icell(0,l1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,l1,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO
        ENDDO

! yz plane
        DO l3=0,ll3-1
        DO l2=0,ll2-1

        in=icell(0,0,l2,l3)
        icell(0,ll1,l2,l3)=in
        DO ii=1,in
        i=icell(ii,0,l2,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,l2,l3)
        icell(0,-1,l2,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO
        ENDDO

! xz plane
        DO l3=0,ll3-1
        DO l1=0,ll1-1

        in=icell(0,l1,0,l3)
        icell(0,l1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,l1,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,l1,ll2-1,l3)
        icell(0,l1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO
        ENDDO

! x axis
        DO l1=0,ll1-1

        in=icell(0,l1,0,0)
        icell(0,l1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,0,ll3-1)
        icell(0,l1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,l1,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,l1,ll2-1,0)
        icell(0,l1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,l1,ll2-1,ll3-1)
        icell(0,l1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,l1,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,l1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO

! y axis
        DO l2=0,ll2-1

        in=icell(0,0,l2,0)
        icell(0,ll1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,0,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,l2,ll3-1)
        icell(0,ll1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,0,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,l2,0)
        icell(0,-1,l2,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,l2,ll3-1)
        icell(0,-1,l2,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,l2,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,l2,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ENDDO

! z axis
        DO l3=0,ll3-1

        in=icell(0,0,0,l3)
        icell(0,ll1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,0,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,0,l3)
        icell(0,-1,ll2,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,0,ll2-1,l3)
        icell(0,ll1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        in=icell(0,ll1-1,ll2-1,l3)
        icell(0,-1,-1,l3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,l3)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,l3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)
        ENDDO

        ENDDO

! corners
        in=icell(0,0,0,0)
        icell(0,ll1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,0,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,0,0)
        icell(0,-1,ll2,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,ll2-1,0)
        icell(0,ll1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,ll1-1,ll2-1,0)
        icell(0,-1,-1,ll3)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,0)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,ll3)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)+alat(3)
        ENDDO

        in=icell(0,0,0,ll3-1)
        icell(0,ll1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,0,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,0,ll3-1)
        icell(0,-1,ll2,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,0,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,ll2,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)+alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,0,ll2-1,ll3-1)
        icell(0,ll1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,0,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,ll1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)+alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        in=icell(0,ll1-1,ll2-1,ll3-1)
        icell(0,-1,-1,-1)=in
        DO ii=1,in
        i=icell(ii,ll1-1,ll2-1,ll3-1)
        il=il+1
        IF (il.gt.nn) STOP 'enlarge laymx'
        lay(il)=i
        icell(ii,-1,-1,-1)=il
        rxyz(1,il)=rxyz(1,i)-alat(1)
        rxyz(2,il)=rxyz(2,i)-alat(2)
        rxyz(3,il)=rxyz(3,i)-alat(3)
        ENDDO

        ALLOCATE(lsta(2,nat))
        nnbrx=24
2345    nnbrx=3*nnbrx/2
        ALLOCATE(lstb(nnbrx*nat),rel(5,nnbrx*nat))

        indlstx=0

!$omp parallel default(none)  &
!$omp private(iat,cut2,iam,ii,indlst,l1,l2,l3,myspace,npr) &
!$omp shared (indlstx,nat,nn,nnbrx,ncx,ll1,ll2,ll3,icell,lsta,lstb,lay, &
!$omp rel,rxyz,cut,myspaceout)

        npr=1
!$       npr=omp_get_num_threads()
        iam=0
!$       iam=omp_get_thread_num()

        cut2=cut**2
! assign contiguous portions of the arrays lstb and rel to the threads
        myspace=(nat*nnbrx)/npr
        IF (iam.eq.0) myspaceout=myspace
! Verlet list, relative positions
        indlst=0
      DO 6000,l3=0,ll3-1
      DO 6001,l2=0,ll2-1
      DO 6002,l1=0,ll1-1
      DO 6600,ii=1,icell(0,l1,l2,l3)
        iat=icell(ii,l1,l2,l3)
        IF ( ((iat-1)*npr)/nat .EQ. iam) THEN
!       write(*,*) 'sublstiat:iam,iat',iam,iat
        lsta(1,iat)=iam*myspace+indlst+1
        CALL sublstiat_l(iat,nn,ncx,ll1,ll2,ll3,l1,l2,l3,myspace, &
             rxyz,icell,lstb(iam*myspace+1),lay,rel(1,iam*myspace+1),cut2,indlst)
        lsta(2,iat)=iam*myspace+indlst
!        write(*,'(a,4(x,i3),100(x,i2))') &
!               'iam,iat,lsta',iam,iat,lsta(1,iat),lsta(2,iat), &
!                    (lstb(j),j=lsta(1,iat),lsta(2,iat))
        ENDIF

6600    CONTINUE
6002    CONTINUE
6001    CONTINUE
6000    CONTINUE
!$omp critical
        indlstx=MAX(indlstx,indlst)
!$omp end critical
!$omp end parallel

           IF (indlstx.ge.myspaceout) THEN
               WRITE(10,*) count,'NNBRX too  small', nnbrx
               DEALLOCATE(lstb,rel)
               GOTO 2345
           ENDIF

        istopg=0
!$omp parallel default(none)  &
!$omp private(iam,npr,iat,iat1,iat2,lot,istop,tcoord,tcoord2, &
!$omp tener,tener2,txyz,f2ij,f3ij,f3ik,npjx,npjkx) &
!$omp shared (nat,nnbrx,lsta,lstb,rel,ener,ener2,fxyz,coord,coord2,istopg)

        npr=1
!$       npr=omp_get_num_threads()
        iam=0
!$       iam=omp_get_thread_num()

        npjx=300 ; npjkx=6000

        IF (npr.ne.1) THEN
! PARALLEL CASE
! create temporary private scalars for reduction sum on energies and
!        temporary private array for reduction sum on forces
!$omp critical
        ALLOCATE(txyz(3,nat),f2ij(3,npjx),f3ij(3,npjkx),f3ik(3,npjkx))
!$omp end critical
        IF (iam.eq.0) THEN
        ener=0.e0_dp
        ener2=0.e0_dp
        coord=0.e0_dp
        coord2=0.e0_dp
        ENDIF
!$omp do
        DO 121,iat=1,nat
        fxyz(1,iat)=0.e0_dp
        fxyz(2,iat)=0.e0_dp
        fxyz(3,iat)=0.e0_dp
121     CONTINUE
!$omp barrier

! Each thread treats at most lot atoms
        lot=INT(float(nat)/float(npr)+.999999999999e0_dp)
        iat1=iam*lot+1
        iat2=MIN((iam+1)*lot,nat)
!       write(*,*) 'subfeniat:iat1,iat2,iam',iat1,iat2,iam
        CALL subfeniat_l(iat1,iat2,nat,lsta,lstb,rel,tener,tener2, &
               tcoord,tcoord2,nnbrx,txyz,f2ij,npjx,f3ij,npjkx,f3ik,istop)
!$omp critical
        ener=ener+tener
        ener2=ener2+tener2
        coord=coord+tcoord
        coord2=coord2+tcoord2
        istopg=istopg+istop
        DO 8093,iat=1,nat
        fxyz(1,iat)=fxyz(1,iat)+txyz(1,iat)
        fxyz(2,iat)=fxyz(2,iat)+txyz(2,iat)
        fxyz(3,iat)=fxyz(3,iat)+txyz(3,iat)
8093    CONTINUE
        DEALLOCATE(txyz,f2ij,f3ij,f3ik)
!$omp end critical

        ELSE
! SERIAL CASE
        iat1=1
        iat2=nat
        ALLOCATE(f2ij(3,npjx),f3ij(3,npjkx),f3ik(3,npjkx))
        CALL subfeniat_l(iat1,iat2,nat,lsta,lstb,rel,ener,ener2, &
               coord,coord2,nnbrx,fxyz,f2ij,npjx,f3ij,npjkx,f3ik,istopg)
        DEALLOCATE(f2ij,f3ij,f3ik)

        ENDIF
!$omp end parallel

!         write(*,*) 'ener,norm force', &
!                    ener,DNRM2(3*nat,fxyz,1)
        IF (istopg.gt.0) STOP 'DIMENSION ERROR (see WARNING above)'
        ener_var=ener2/nat-(ener/nat)**2
        coord=coord/nat
        coord_var=coord2/nat-coord**2

        DEALLOCATE(rxyz,icell,lay,lsta,lstb,rel)

        END SUBROUTINE eip_lenosky_silicon

! *****************************************************************************
!> \brief ...
!> \param iat1 ...
!> \param iat2 ...
!> \param nat ...
!> \param lsta ...
!> \param lstb ...
!> \param rel ...
!> \param tener ...
!> \param tener2 ...
!> \param tcoord ...
!> \param tcoord2 ...
!> \param nnbrx ...
!> \param txyz ...
!> \param f2ij ...
!> \param npjx ...
!> \param f3ij ...
!> \param npjkx ...
!> \param f3ik ...
!> \param istop ...
! *****************************************************************************
        SUBROUTINE subfeniat_l(iat1,iat2,nat,lsta,lstb,rel,tener,tener2, &
               tcoord,tcoord2,nnbrx,txyz,f2ij,npjx,f3ij,npjkx,f3ik,istop)
! for a subset of atoms iat1 to iat2 the routine calculates the (partial) forces
! txyz acting on these atoms as well as on the atoms (jat, kat) interacting
! with them and their contribution to the energy (tener).
! In addition the coordination number tcoord and the second moment of the
! local energy tener2 and coordination number tcoord2 are returned
    INTEGER                                  :: iat1, iat2, nat, lsta, lstb
    REAL(KIND=dp)                            :: rel, tener, tener2, tcoord, &
                                                tcoord2
    INTEGER                                  :: nnbrx
    REAL(KIND=dp)                            :: txyz, f2ij
    INTEGER                                  :: npjx
    REAL(KIND=dp)                            :: f3ij
    INTEGER                                  :: npjkx
    REAL(KIND=dp)                            :: f3ik
    INTEGER                                  :: istop

        DIMENSION lsta(2,nat),lstb(nnbrx*nat),rel(5,nnbrx*nat),txyz(3,nat)
        DIMENSION f2ij(3,npjx),f3ij(3,npjkx),f3ik(3,npjkx)
        REAL(KIND=dp), PARAMETER :: tmin_phi= 0.1500000e+01_dp
        REAL(KIND=dp), PARAMETER :: tmax_phi= 0.4500000e+01_dp
        REAL(KIND=dp), PARAMETER :: hi_phi= 3.00000000000e0_dp
        REAL(KIND=dp), PARAMETER :: hsixth_phi=5.55555555555556e-002_dp
        REAL(KIND=dp), PARAMETER :: h2sixth_phi=1.85185185185185e-002_dp
        REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: cof_phi  = &
                     (/ 0.69299400000000e+01_dp, -0.43995000000000e+00_dp, &
                       -0.17012300000000e+01_dp, -0.16247300000000e+01_dp, &
                       -0.99696000000000e+00_dp, -0.27391000000000e+00_dp, &
                       -0.24990000000000e-01_dp, -0.17840000000000e-01_dp, &
                       -0.96100000000000e-02_dp,  0.00000000000000e+00_dp /)
        REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: dof_phi  = &
                     (/ 0.16533229480429e+03_dp,  0.39415410391417e+02_dp, &
                        0.68710036300407e+01_dp,  0.53406950884203e+01_dp, &
                        0.15347960162782e+01_dp, -0.63347591535331e+01_dp, &
                       -0.17987794021458e+01_dp,  0.47429676211617e+00_dp, &
                       -0.40087646318907e-01_dp, -0.23942617684055e+00_dp /)
        REAL(KIND=dp), PARAMETER :: tmin_rho= 0.1500000e+01_dp
        REAL(KIND=dp), PARAMETER :: tmax_rho= 0.3500000e+01_dp
        REAL(KIND=dp), PARAMETER :: hi_rho= 5.00000000000e0_dp
        REAL(KIND=dp), PARAMETER :: hsixth_rho=3.33333333333333e-002_dp
        REAL(KIND=dp), PARAMETER :: h2sixth_rho=6.66666666666667e-003_dp
        REAL(KIND=dp), PARAMETER, DIMENSION(0:10) :: cof_rho =  &
                     (/ 0.13747000000000e+00_dp, -0.14831000000000e+00_dp, &
                       -0.55972000000000e+00_dp, -0.73110000000000e+00_dp, &
                       -0.76283000000000e+00_dp, -0.72918000000000e+00_dp, &
                       -0.66620000000000e+00_dp, -0.57328000000000e+00_dp, &
                       -0.40690000000000e+00_dp, -0.16662000000000e+00_dp, &
                        0.00000000000000e+00_dp /)
        REAL(KIND=dp), PARAMETER, DIMENSION(0:10) :: dof_rho =  &
                    (/ -0.32275496741918e+01_dp, -0.64119006516165e+01_dp, &
                        0.10030652280658e+02_dp,  0.22937915289857e+01_dp, &
                        0.17416816033995e+01_dp,  0.54648205741626e+00_dp, &
                        0.47189016693543e+00_dp,  0.20569572748420e+01_dp, &
                        0.23192807336964e+01_dp, -0.24908020962757e+00_dp, &
                       -0.12371959895186e+02_dp /)
        REAL(KIND=dp), PARAMETER :: tmin_fff= 0.1500000e+01_dp
        REAL(KIND=dp), PARAMETER :: tmax_fff= 0.3500000e+01_dp
        REAL(KIND=dp), PARAMETER :: hi_fff= 4.50000000000e0_dp
        REAL(KIND=dp), PARAMETER :: hsixth_fff=3.70370370370370e-002_dp
        REAL(KIND=dp), PARAMETER :: h2sixth_fff=8.23045267489712e-003_dp
        REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: cof_fff  = &
                     (/ 0.12503100000000e+01_dp,  0.86821000000000e+00_dp, &
                        0.60846000000000e+00_dp,  0.48756000000000e+00_dp, &
                        0.44163000000000e+00_dp,  0.37610000000000e+00_dp, &
                        0.27145000000000e+00_dp,  0.14814000000000e+00_dp, &
                        0.48550000000000e-01_dp,  0.00000000000000e+00_dp /)
        REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: dof_fff  = &
                     (/ 0.27904652711432e+02_dp, -0.45230754228635e+01_dp, &
                        0.50531739800222e+01_dp,  0.11806545027747e+01_dp, &
                       -0.66693699112098e+00_dp, -0.89430653829079e+00_dp, &
                       -0.50891685571587e+00_dp,  0.66278396115427e+00_dp, &
                        0.73976101109878e+00_dp,  0.25795319944506e+01_dp /)
        REAL(KIND=dp), PARAMETER :: tmin_uuu= -0.1770930e+01_dp
        REAL(KIND=dp), PARAMETER :: tmax_uuu= 0.7908520e+01_dp
        REAL(KIND=dp), PARAMETER :: hi_uuu= 0.723181585730594e0_dp
        REAL(KIND=dp), PARAMETER :: hsixth_uuu=0.230463095238095e0_dp
        REAL(KIND=dp), PARAMETER :: h2sixth_uuu=0.318679429600340e0_dp
        REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: cof_uuu  = &
                    (/ -0.10749300000000e+01_dp, -0.20045000000000e+00_dp, &
                        0.41422000000000e+00_dp,  0.87939000000000e+00_dp, &
                        0.12668900000000e+01_dp,  0.16299800000000e+01_dp, &
                        0.19773800000000e+01_dp,  0.23961800000000e+01_dp /)
        REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: dof_uuu  = &
                    (/ -0.14827125747284e+00_dp, -0.14922155328475e+00_dp, &
                       -0.70113224223509e-01_dp, -0.39449020349230e-01_dp, &
                       -0.15815242579643e-01_dp,  0.26112640061855e-01_dp, &
                       -0.13786974745095e+00_dp,  0.74941595372657e+00_dp /)
        REAL(KIND=dp), PARAMETER :: tmin_ggg= -0.1000000e+01_dp
        REAL(KIND=dp), PARAMETER :: tmax_ggg= 0.8001400e+00_dp
        REAL(KIND=dp), PARAMETER :: hi_ggg= 3.88858644327663e0_dp
        REAL(KIND=dp), PARAMETER :: hsixth_ggg=4.28604761904762e-002_dp
        REAL(KIND=dp), PARAMETER :: h2sixth_ggg=1.10221225156463e-002_dp
        REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: cof_ggg  = &
                     (/ 0.52541600000000e+01_dp,  0.23591500000000e+01_dp, &
                        0.11959500000000e+01_dp,  0.12299500000000e+01_dp, &
                        0.20356500000000e+01_dp,  0.34247400000000e+01_dp, &
                        0.49485900000000e+01_dp,  0.56179900000000e+01_dp /)
        REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: dof_ggg  = &
                     (/ 0.15826876132396e+02_dp,  0.31176239377907e+02_dp, &
                        0.16589446539683e+02_dp,  0.11083892500520e+02_dp, &
                        0.90887216383860e+01_dp,  0.54902279653967e+01_dp, &
                       -0.18823313223755e+02_dp, -0.77183416481005e+01_dp /)

       REAL(KIND=dp) :: a2_fff, a2_ggg, a_fff, a_ggg, b2_fff, b2_ggg, b_fff,&
                        b_ggg, cof1_fff, cof1_ggg, cof2_fff, cof2_ggg,cof3_fff,&
                        cof3_ggg, cof4_fff, cof4_ggg, cof_fff_khi, cof_fff_klo, &
                        cof_ggg_khi, cof_ggg_klo, coord_iat, costheta, dens, &
                        dens2, dens3, dof_fff_khi, dof_fff_klo, dof_ggg_khi, &
                        dof_ggg_klo, e_phi, e_uuu, ener_iat, ep_phi, ep_uuu, &
                        fij, fijp, fik, fikp, fxij, fxik, fyij, fyik, fzij, fzik,&
                        gjik, gjikp, rho, rhop, rij, rik, sij, sik, t1, t2, t3, t4, &
                        tt, tt_fff, tt_ggg, xarg, ypt1_fff, ypt1_ggg, ypt2_fff,&
                        ypt2_ggg, yt1_fff, yt1_ggg, yt2_fff, yt2_ggg

       INTEGER       :: iat, jat, jbr, jcnt, jkcnt, kat, kbr, khi_fff, khi_ggg,&
                        klo_fff, klo_ggg


! initialize temporary private scalars for reduction sum on energies and
! private workarray txyz for forces forces
        tener=0.e0_dp
        tener2=0.e0_dp
        tcoord=0.e0_dp
        tcoord2=0.e0_dp
        istop=0
        DO 121,iat=1,nat
        txyz(1,iat)=0.e0_dp
        txyz(2,iat)=0.e0_dp
        txyz(3,iat)=0.e0_dp
121     CONTINUE

! calculation of forces, energy

        DO 1000,iat=iat1,iat2

        dens2=0.e0_dp
        dens3=0.e0_dp
        jcnt=0
        jkcnt=0
        coord_iat=0.e0_dp
        ener_iat=0.e0_dp
        DO 2000,jbr=lsta(1,iat),lsta(2,iat)
        jat=lstb(jbr)
        jcnt=jcnt+1
        IF (jcnt.gt.npjx) THEN
            WRITE(*,*) 'WARNING: enlarge npjx'
            istop=1
            RETURN
        ENDIF

        fxij=rel(1,jbr)
        fyij=rel(2,jbr)
        fzij=rel(3,jbr)
        rij=rel(4,jbr)
        sij=rel(5,jbr)

! coordination number calculated with soft cutoff between first
! nearest neighbor and midpoint of first and second nearest neighbor
        IF (rij.le.2.36e0_dp) THEN
        coord_iat=coord_iat+1.e0_dp
        ELSE IF (rij.ge.3.12e0_dp) THEN
        ELSE
        xarg=(rij-2.36e0_dp)*(1.e0_dp/(3.12e0_dp-2.36e0_dp))
        coord_iat=coord_iat+(2*xarg+1.e0_dp)*(xarg-1.e0_dp)**2
        ENDIF

! pairpotential term
        CALL splint(cof_phi,dof_phi,tmin_phi,tmax_phi, &
           hsixth_phi,h2sixth_phi,hi_phi,10,rij,e_phi,ep_phi)
        ener_iat=ener_iat+(e_phi*.5e0_dp)
        txyz(1,iat)=txyz(1,iat)-fxij*(ep_phi*.5e0_dp)
        txyz(2,iat)=txyz(2,iat)-fyij*(ep_phi*.5e0_dp)
        txyz(3,iat)=txyz(3,iat)-fzij*(ep_phi*.5e0_dp)
        txyz(1,jat)=txyz(1,jat)+fxij*(ep_phi*.5e0_dp)
        txyz(2,jat)=txyz(2,jat)+fyij*(ep_phi*.5e0_dp)
        txyz(3,jat)=txyz(3,jat)+fzij*(ep_phi*.5e0_dp)

! 2 body embedding term
        CALL splint(cof_rho,dof_rho,tmin_rho,tmax_rho, &
             hsixth_rho,h2sixth_rho,hi_rho,11,rij,rho,rhop)
        dens2=dens2+rho
        f2ij(1,jcnt)=fxij*rhop
        f2ij(2,jcnt)=fyij*rhop
        f2ij(3,jcnt)=fzij*rhop

! 3 body embedding term
        CALL splint(cof_fff,dof_fff,tmin_fff,tmax_fff, &
             hsixth_fff,h2sixth_fff,hi_fff,10,rij,fij,fijp)

        DO 3000,kbr=lsta(1,iat),lsta(2,iat)
        kat=lstb(kbr)
        IF (kat.lt.jat) THEN
        jkcnt=jkcnt+1
        IF (jkcnt.gt.npjkx) THEN
            WRITE(*,*) 'WARNING: enlarge npjkx',npjkx
            istop=1
            RETURN
        ENDIF

! begin unoptimized original version:
!        fxik=rel(1,kbr)
!        fyik=rel(2,kbr)
!        fzik=rel(3,kbr)
!        rik=rel(4,kbr)
!        sik=rel(5,kbr)
!
!        call splint(cof_fff,dof_fff,tmin_fff,tmax_fff, &
!             hsixth_fff,h2sixth_fff,hi_fff,10,rik,fik,fikp)
!        costheta=fxij*fxik+fyij*fyik+fzij*fzik
!        call splint(cof_ggg,dof_ggg,tmin_ggg,tmax_ggg, &
!             hsixth_ggg,h2sixth_ggg,hi_ggg,8,costheta,gjik,gjikp)
! end unoptimized original version:

! begin optimized version
        rik=rel(4,kbr)
      IF (rik.gt.tmax_fff) THEN
        fikp=0.e0_dp ; fik=0.e0_dp
        gjik=0.e0_dp ;  gjikp=0.e0_dp ; sik=0.e0_dp
        costheta=0.e0_dp ; fxik=0.e0_dp ; fyik=0.e0_dp ; fzik=0.e0_dp
      ELSE IF (rik.lt.tmin_fff) THEN
        fxik=rel(1,kbr)
        fyik=rel(2,kbr)
        fzik=rel(3,kbr)
        costheta=fxij*fxik+fyij*fyik+fzij*fzik
        sik=rel(5,kbr)
        fikp=hi_fff*(cof_fff(1)-cof_fff(0)) -  &
             ( dof_fff(1)+2.e0_dp*dof_fff(0) )*hsixth_fff
        fik=cof_fff(0) + (rik-tmin_fff)*fikp
        tt_ggg=(costheta-tmin_ggg)*hi_ggg
        IF (costheta.gt.tmax_ggg) THEN
           gjikp=hi_ggg*(cof_ggg(8-1)-cof_ggg(8-2)) + &
                ( 2.e0_dp*dof_ggg(8-1)+dof_ggg(8-2) )*hsixth_ggg
                 gjik=cof_ggg(8-1) + (costheta-tmax_ggg)*gjikp
        ELSE
           klo_ggg=INT(tt_ggg)
           khi_ggg=klo_ggg+1
           cof_ggg_klo=cof_ggg(klo_ggg)
           dof_ggg_klo=dof_ggg(klo_ggg)
           b_ggg=tt_ggg-klo_ggg
           a_ggg=1.e0_dp-b_ggg
           cof_ggg_khi=cof_ggg(khi_ggg)
           dof_ggg_khi=dof_ggg(khi_ggg)
           b2_ggg=b_ggg*b_ggg
           gjik=a_ggg*cof_ggg_klo
           gjikp=cof_ggg_khi-cof_ggg_klo
           a2_ggg=a_ggg*a_ggg
           cof1_ggg=a2_ggg-1.e0_dp
           cof2_ggg=b2_ggg-1.e0_dp
           gjik=gjik+b_ggg*cof_ggg_khi
           gjikp=hi_ggg*gjikp
           cof3_ggg=3.e0_dp*b2_ggg
           cof4_ggg=3.e0_dp*a2_ggg
           cof1_ggg=a_ggg*cof1_ggg
           cof2_ggg=b_ggg*cof2_ggg
           cof3_ggg=cof3_ggg-1.e0_dp
           cof4_ggg=cof4_ggg-1.e0_dp
           yt1_ggg=cof1_ggg*dof_ggg_klo
           yt2_ggg=cof2_ggg*dof_ggg_khi
           ypt1_ggg=cof3_ggg*dof_ggg_khi
           ypt2_ggg=cof4_ggg*dof_ggg_klo
           gjik=gjik + (yt1_ggg+yt2_ggg)*h2sixth_ggg
           gjikp=gjikp + ( ypt1_ggg - ypt2_ggg )*hsixth_ggg
        ENDIF
      ELSE
        fxik=rel(1,kbr)
        tt_fff=rik-tmin_fff
        costheta=fxij*fxik
        fyik=rel(2,kbr)
        tt_fff=tt_fff*hi_fff
        costheta=costheta+fyij*fyik
        fzik=rel(3,kbr)
        klo_fff=INT(tt_fff)
        costheta=costheta+fzij*fzik
        sik=rel(5,kbr)
        tt_ggg=(costheta-tmin_ggg)*hi_ggg
        IF (costheta.gt.tmax_ggg) THEN
          gjikp=hi_ggg*(cof_ggg(8-1)-cof_ggg(8-2)) + &
                ( 2.e0_dp*dof_ggg(8-1)+dof_ggg(8-2) )*hsixth_ggg
                gjik=cof_ggg(8-1) + (costheta-tmax_ggg)*gjikp
          khi_fff=klo_fff+1
          cof_fff_klo=cof_fff(klo_fff)
          dof_fff_klo=dof_fff(klo_fff)
          b_fff=tt_fff-klo_fff
          a_fff=1.e0_dp-b_fff
          cof_fff_khi=cof_fff(khi_fff)
          dof_fff_khi=dof_fff(khi_fff)
          b2_fff=b_fff*b_fff
          fik=a_fff*cof_fff_klo
          fikp=cof_fff_khi-cof_fff_klo
          a2_fff=a_fff*a_fff
          cof1_fff=a2_fff-1.e0_dp
          cof2_fff=b2_fff-1.e0_dp
          fik=fik+b_fff*cof_fff_khi
          fikp=hi_fff*fikp
          cof3_fff=3.e0_dp*b2_fff
          cof4_fff=3.e0_dp*a2_fff
          cof1_fff=a_fff*cof1_fff
          cof2_fff=b_fff*cof2_fff
          cof3_fff=cof3_fff-1.e0_dp
          cof4_fff=cof4_fff-1.e0_dp
          yt1_fff=cof1_fff*dof_fff_klo
          yt2_fff=cof2_fff*dof_fff_khi
          ypt1_fff=cof3_fff*dof_fff_khi
          ypt2_fff=cof4_fff*dof_fff_klo
          fik=fik + (yt1_fff+yt2_fff)*h2sixth_fff
          fikp=fikp + ( ypt1_fff - ypt2_fff )*hsixth_fff
         ELSE
              klo_ggg=INT(tt_ggg)
              khi_ggg=klo_ggg+1
           khi_fff=klo_fff+1
              cof_ggg_klo=cof_ggg(klo_ggg)
           cof_fff_klo=cof_fff(klo_fff)
              dof_ggg_klo=dof_ggg(klo_ggg)
           dof_fff_klo=dof_fff(klo_fff)
              b_ggg=tt_ggg-klo_ggg
           b_fff=tt_fff-klo_fff
              a_ggg=1.e0_dp-b_ggg
           a_fff=1.e0_dp-b_fff
              cof_ggg_khi=cof_ggg(khi_ggg)
           cof_fff_khi=cof_fff(khi_fff)
              dof_ggg_khi=dof_ggg(khi_ggg)
           dof_fff_khi=dof_fff(khi_fff)
              b2_ggg=b_ggg*b_ggg
           b2_fff=b_fff*b_fff
              gjik=a_ggg*cof_ggg_klo
           fik=a_fff*cof_fff_klo
              gjikp=cof_ggg_khi-cof_ggg_klo
           fikp=cof_fff_khi-cof_fff_klo
              a2_ggg=a_ggg*a_ggg
           a2_fff=a_fff*a_fff
              cof1_ggg=a2_ggg-1.e0_dp
           cof1_fff=a2_fff-1.e0_dp
              cof2_ggg=b2_ggg-1.e0_dp
           cof2_fff=b2_fff-1.e0_dp
              gjik=gjik+b_ggg*cof_ggg_khi
           fik=fik+b_fff*cof_fff_khi
              gjikp=hi_ggg*gjikp
           fikp=hi_fff*fikp
              cof3_ggg=3.e0_dp*b2_ggg
           cof3_fff=3.e0_dp*b2_fff
              cof4_ggg=3.e0_dp*a2_ggg
           cof4_fff=3.e0_dp*a2_fff
              cof1_ggg=a_ggg*cof1_ggg
           cof1_fff=a_fff*cof1_fff
              cof2_ggg=b_ggg*cof2_ggg
           cof2_fff=b_fff*cof2_fff
              cof3_ggg=cof3_ggg-1.e0_dp
           cof3_fff=cof3_fff-1.e0_dp
              cof4_ggg=cof4_ggg-1.e0_dp
           cof4_fff=cof4_fff-1.e0_dp
              yt1_ggg=cof1_ggg*dof_ggg_klo
           yt1_fff=cof1_fff*dof_fff_klo
              yt2_ggg=cof2_ggg*dof_ggg_khi
           yt2_fff=cof2_fff*dof_fff_khi
              ypt1_ggg=cof3_ggg*dof_ggg_khi
           ypt1_fff=cof3_fff*dof_fff_khi
              ypt2_ggg=cof4_ggg*dof_ggg_klo
           ypt2_fff=cof4_fff*dof_fff_klo
              gjik=gjik + (yt1_ggg+yt2_ggg)*h2sixth_ggg
           fik=fik + (yt1_fff+yt2_fff)*h2sixth_fff
              gjikp=gjikp + ( ypt1_ggg - ypt2_ggg )*hsixth_ggg
           fikp=fikp + ( ypt1_fff - ypt2_fff )*hsixth_fff
         ENDIF
      ENDIF
! end optimized version

        tt=fij*fik
        dens3=dens3+tt*gjik

        t1=fijp*fik*gjik
        t2=sij*(tt*gjikp)
        f3ij(1,jkcnt)=fxij*t1 + (fxik-fxij*costheta)*t2
        f3ij(2,jkcnt)=fyij*t1 + (fyik-fyij*costheta)*t2
        f3ij(3,jkcnt)=fzij*t1 + (fzik-fzij*costheta)*t2

        t3=fikp*fij*gjik
        t4=sik*(tt*gjikp)
        f3ik(1,jkcnt)=fxik*t3 + (fxij-fxik*costheta)*t4
        f3ik(2,jkcnt)=fyik*t3 + (fyij-fyik*costheta)*t4
        f3ik(3,jkcnt)=fzik*t3 + (fzij-fzik*costheta)*t4
        ENDIF
3000        CONTINUE
2000        CONTINUE
        dens=dens2+dens3
        CALL splint(cof_uuu,dof_uuu,tmin_uuu,tmax_uuu, &
             hsixth_uuu,h2sixth_uuu,hi_uuu,8,dens,e_uuu,ep_uuu)
        ener_iat=ener_iat+e_uuu

! Only now ep_uu is known and the forces can be calculated, lets loop again
        jcnt=0
        jkcnt=0
        DO 2200,jbr=lsta(1,iat),lsta(2,iat)
        jat=lstb(jbr)
        jcnt=jcnt+1
        txyz(1,iat)=txyz(1,iat)-ep_uuu*f2ij(1,jcnt)
        txyz(2,iat)=txyz(2,iat)-ep_uuu*f2ij(2,jcnt)
        txyz(3,iat)=txyz(3,iat)-ep_uuu*f2ij(3,jcnt)
        txyz(1,jat)=txyz(1,jat)+ep_uuu*f2ij(1,jcnt)
        txyz(2,jat)=txyz(2,jat)+ep_uuu*f2ij(2,jcnt)
        txyz(3,jat)=txyz(3,jat)+ep_uuu*f2ij(3,jcnt)

! 3 body embedding term
        DO 3300,kbr=lsta(1,iat),lsta(2,iat)
        kat=lstb(kbr)
        IF (kat.lt.jat) THEN
        jkcnt=jkcnt+1

        txyz(1,iat)=txyz(1,iat)-ep_uuu*(f3ij(1,jkcnt)+f3ik(1,jkcnt))
        txyz(2,iat)=txyz(2,iat)-ep_uuu*(f3ij(2,jkcnt)+f3ik(2,jkcnt))
        txyz(3,iat)=txyz(3,iat)-ep_uuu*(f3ij(3,jkcnt)+f3ik(3,jkcnt))
        txyz(1,jat)=txyz(1,jat)+ep_uuu*f3ij(1,jkcnt)
        txyz(2,jat)=txyz(2,jat)+ep_uuu*f3ij(2,jkcnt)
        txyz(3,jat)=txyz(3,jat)+ep_uuu*f3ij(3,jkcnt)
        txyz(1,kat)=txyz(1,kat)+ep_uuu*f3ik(1,jkcnt)
        txyz(2,kat)=txyz(2,kat)+ep_uuu*f3ik(2,jkcnt)
        txyz(3,kat)=txyz(3,kat)+ep_uuu*f3ik(3,jkcnt)

        ENDIF
3300        CONTINUE
2200        CONTINUE

!        write(*,'(a,i4,x,e19.12,x,e10.3)') 'iat,ener_iat,coord_iat', &
!                                       iat,ener_iat,coord_iat
        tener=tener+ener_iat
        tener2=tener2+ener_iat**2
        tcoord=tcoord+coord_iat
        tcoord2=tcoord2+coord_iat**2

1000        CONTINUE

        RETURN
        END SUBROUTINE subfeniat_l

! *****************************************************************************
!> \brief ...
!> \param iat ...
!> \param nn ...
!> \param ncx ...
!> \param ll1 ...
!> \param ll2 ...
!> \param ll3 ...
!> \param l1 ...
!> \param l2 ...
!> \param l3 ...
!> \param myspace ...
!> \param rxyz ...
!> \param icell ...
!> \param lstb ...
!> \param lay ...
!> \param rel ...
!> \param cut2 ...
!> \param indlst ...
! *****************************************************************************
        SUBROUTINE sublstiat_l(iat,nn,ncx,ll1,ll2,ll3,l1,l2,l3,myspace, &
                   rxyz,icell,lstb,lay,rel,cut2,indlst)
! finds the neighbours of atom iat (specified by lsta and lstb) and and
! the relative position rel of iat with respect to these neighbours
    INTEGER                                  :: iat, nn, ncx, ll1, ll2, ll3, &
                                                l1, l2, l3, myspace
    REAL(KIND=dp)                            :: rxyz
    INTEGER                                  :: icell, lstb, lay
    REAL(KIND=dp)                            :: rel, cut2
    INTEGER                                  :: indlst

        DIMENSION rxyz(3,nn),lay(nn),icell(0:ncx,-1:ll1,-1:ll2,-1:ll3), &
                  lstb(0:myspace-1),rel(5,0:myspace-1)

        INTEGER       :: jat,jj,k1,k2,k3
        REAL(KIND=dp) :: rr2,tt,xrel,yrel,zrel,tti

        DO 6363,k3=l3-1,l3+1
        DO 6364,k2=l2-1,l2+1
        DO 6365,k1=l1-1,l1+1
        DO 6366,jj=1,icell(0,k1,k2,k3)
          jat=icell(jj,k1,k2,k3)
          IF (jat.eq.iat) GOTO 6363
          xrel= rxyz(1,iat)-rxyz(1,jat)
          yrel= rxyz(2,iat)-rxyz(2,jat)
          zrel= rxyz(3,iat)-rxyz(3,jat)
          rr2=xrel**2 + yrel**2 + zrel**2
          IF ( rr2 .LE. cut2 ) THEN
           indlst=MIN(indlst,myspace-1)
           lstb(indlst)=lay(jat)
!        write(*,*) 'iat,indlst,lay(jat)',iat,indlst,lay(jat)
           tt=SQRT(rr2)
           tti=1.e0_dp/tt
           rel(1,indlst)=xrel*tti
           rel(2,indlst)=yrel*tti
           rel(3,indlst)=zrel*tti
           rel(4,indlst)=tt
           rel(5,indlst)=tti
           indlst= indlst+1
          ENDIF
6366      CONTINUE
6365      CONTINUE
6364      CONTINUE
6363      CONTINUE

        RETURN
        END SUBROUTINE sublstiat_l

! *****************************************************************************
!> \brief ...
!> \param ya ...
!> \param y2a ...
!> \param tmin ...
!> \param tmax ...
!> \param hsixth ...
!> \param h2sixth ...
!> \param hi ...
!> \param n ...
!> \param x ...
!> \param y ...
!> \param yp ...
! *****************************************************************************
        SUBROUTINE splint(ya,y2a,tmin,tmax,hsixth,h2sixth,hi,n,x,y,yp)
    REAL(KIND=dp)                            :: ya, y2a, tmin, tmax, hsixth, &
                                                h2sixth, hi
    INTEGER                                  :: n
    REAL(KIND=dp)                            :: x, y, yp

        DIMENSION y2a(0:n-1),ya(0:n-1)
        REAL(KIND=dp) :: a,a2,b,b2,cof1,cof2,cof3,cof4,tt,&
          y2a_khi,ya_klo,y2a_klo,ya_khi,ypt1,ypt2,yt1,yt2
        INTEGER :: klo,khi

! interpolate if the argument is outside the cubic spline interval [tmin,tmax]
        tt=(x-tmin)*hi
        IF (x.lt.tmin) THEN
          yp=hi*(ya(1)-ya(0)) -  &
          ( y2a(1)+2.e0_dp*y2a(0) )*hsixth
          y=ya(0) + (x-tmin)*yp
        ELSE IF (x.gt.tmax) THEN
          yp=hi*(ya(n-1)-ya(n-2)) +  &
          ( 2.e0_dp*y2a(n-1)+y2a(n-2) )*hsixth
          y=ya(n-1) + (x-tmax)*yp
! otherwise evaluate cubic spline
        ELSE
          klo=INT(tt)
          khi=klo+1
          ya_klo=ya(klo)
          y2a_klo=y2a(klo)
          b=tt-klo
          a=1.e0_dp-b
          ya_khi=ya(khi)
          y2a_khi=y2a(khi)
          b2=b*b
          y=a*ya_klo
          yp=ya_khi-ya_klo
          a2=a*a
          cof1=a2-1.e0_dp
          cof2=b2-1.e0_dp
          y=y+b*ya_khi
          yp=hi*yp
          cof3=3.e0_dp*b2
          cof4=3.e0_dp*a2
          cof1=a*cof1
          cof2=b*cof2
          cof3=cof3-1.e0_dp
          cof4=cof4-1.e0_dp
          yt1=cof1*y2a_klo
          yt2=cof2*y2a_khi
          ypt1=cof3*y2a_khi
          ypt2=cof4*y2a_klo
          y=y + (yt1+yt2)*h2sixth
          yp=yp + ( ypt1 - ypt2 )*hsixth
        ENDIF
      RETURN
      END SUBROUTINE splint

END MODULE eip_silicon
