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eip_silicon.F
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eip_silicon.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \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 ([email protected])
! **************************************************************************************************
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_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
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 input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE physcon, ONLY: angstrom,&
evolt
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
#include "./base/base_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 eip_env ...
!> \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 ([email protected])
! **************************************************************************************************
SUBROUTINE eip_bazant(eip_env)
TYPE(eip_environment_type), POINTER :: eip_env
CHARACTER(len=*), PARAMETER :: routineN = 'eip_bazant'
INTEGER :: handle, i, iparticle, iparticle_kind, &
iparticle_local, iw, natom, &
nparticle_kind, nparticle_local
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(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: eip_section
! ------------------------------------------------------------------------
CALL timeset(routineN, handle)
NULLIFY (cell, particle_set, eip_section, logger, atomic_kinds, &
atomic_kind, local_particles, subsys, atomic_kind_set, para_env)
ekin = 0.0_dp
logger => cp_get_default_logger()
CPASSERT(ASSOCIATED(eip_env))
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)
CALL get_cell(cell=cell, abc=abc)
eip_section => section_vals_get_subs_vals(eip_env%force_env_input, "EIP")
natom = SIZE(particle_set)
!natom = local_particles%n_el(1)
ALLOCATE (rxyz(3, natom))
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)
CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds)
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 cp_subsys_get(subsys=subsys, para_env=para_env)
CALL para_env%sum(ekin)
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)
! Print
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%ENERGIES"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES", &
extension=".mmLog")
CALL eip_print_energies(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%ENERGIES")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%ENERGIES_VAR"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES_VAR", &
extension=".mmLog")
CALL eip_print_energy_var(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%ENERGIES_VAR")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%FORCES"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%FORCES", &
extension=".mmLog")
CALL eip_print_forces(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%FORCES")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COORD_AVG"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_AVG", &
extension=".mmLog")
CALL eip_print_coord_avg(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COORD_AVG")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COORD_VAR"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_VAR", &
extension=".mmLog")
CALL eip_print_coord_var(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COORD_VAR")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COUNT"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COUNT", &
extension=".mmLog")
CALL eip_print_count(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COUNT")
END IF
CALL timestop(handle)
END SUBROUTINE eip_bazant
! **************************************************************************************************
!> \brief Interface routine of Goedecker's Lenosky force field to CP2K
!> \param eip_env ...
!> \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 ([email protected])
! **************************************************************************************************
SUBROUTINE eip_lenosky(eip_env)
TYPE(eip_environment_type), POINTER :: eip_env
CHARACTER(len=*), PARAMETER :: routineN = 'eip_lenosky'
INTEGER :: handle, i, iparticle, iparticle_kind, &
iparticle_local, iw, natom, &
nparticle_kind, nparticle_local
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(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: eip_section
! ------------------------------------------------------------------------
CALL timeset(routineN, handle)
NULLIFY (cell, particle_set, eip_section, logger, atomic_kinds, &
atomic_kind, local_particles, subsys, atomic_kind_set, para_env)
ekin = 0.0_dp
logger => cp_get_default_logger()
CPASSERT(ASSOCIATED(eip_env))
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)
CALL get_cell(cell=cell, abc=abc)
eip_section => section_vals_get_subs_vals(eip_env%force_env_input, "EIP")
natom = SIZE(particle_set)
!natom = local_particles%n_el(1)
ALLOCATE (rxyz(3, natom))
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)
CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds)
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 cp_subsys_get(subsys=subsys, para_env=para_env)
CALL para_env%sum(ekin)
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)
! Print
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%ENERGIES"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES", &
extension=".mmLog")
CALL eip_print_energies(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%ENERGIES")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%ENERGIES_VAR"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%ENERGIES_VAR", &
extension=".mmLog")
CALL eip_print_energy_var(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%ENERGIES_VAR")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%FORCES"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%FORCES", &
extension=".mmLog")
CALL eip_print_forces(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%FORCES")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COORD_AVG"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_AVG", &
extension=".mmLog")
CALL eip_print_coord_avg(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COORD_AVG")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COORD_VAR"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COORD_VAR", &
extension=".mmLog")
CALL eip_print_coord_var(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COORD_VAR")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
eip_section, "PRINT%COUNT"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, eip_section, "PRINT%COUNT", &
extension=".mmLog")
CALL eip_print_count(eip_env=eip_env, output_unit=iw)
CALL cp_print_key_finished_output(iw, logger, eip_section, &
"PRINT%COUNT")
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
!> \note
!> As usual the EIP energies differ from the DFT energies!
!> Only the relative energy differences are correctly reproduced.
! **************************************************************************************************
SUBROUTINE eip_print_energies(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
! ------------------------------------------------------------------------
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_print_energy_var(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_print_forces(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
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)
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_print_coord_avg(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_print_coord_var(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
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
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_print_count(eip_env, output_unit)
TYPE(eip_environment_type), POINTER :: eip_env
INTEGER, INTENT(IN) :: output_unit
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 ([email protected])
! **************************************************************************************************
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) CPABORT("alat(1) too small")
ll2 = INT(alat(2)/cut)
IF (ll2 .LT. 1) CPABORT("alat(2) too small")
ll3 = INT(alat(3)/cut)
IF (ll3 .LT. 1) CPABORT("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()
!$OMP END PARALLEL
! linear scaling calculation of verlet list
IF (npr .LE. 1) THEN !serial if too few processors to gain by parallelizing
! set ncx for serial case, ncx for parallel case set below
ncx = 16
loop_ncx_s: DO
ALLOCATE (icell(0:ncx, -1:ll1, -1:ll2, -1:ll3))
icell(0, -1:ll1, -1:ll2, -1:ll3) = 0
rlc1i = ll1/alat(1)
rlc2i = ll2/alat(2)
rlc3i = ll3/alat(3)
loop_iat_s: DO iat = 1, nat
rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
rxyz0(3, iat) = MODULO(MODULO(rxyz0(3, iat), alat(3)), alat(3))
l1 = INT(rxyz0(1, iat)*rlc1i)
l2 = INT(rxyz0(2, iat)*rlc2i)
l3 = INT(rxyz0(3, iat)*rlc3i)
ii = icell(0, l1, l2, l3)
ii = ii + 1
icell(0, l1, l2, l3) = ii
IF (ii .GT. ncx) THEN
WRITE (10, *) count, 'NCX too small', ncx
DEALLOCATE (icell)
ncx = ncx*2
CYCLE loop_ncx_s
END IF
icell(ii, l1, l2, l3) = iat
END DO loop_iat_s
EXIT loop_ncx_s
END DO loop_ncx_s
ELSE ! parallel case
! periodization of particles can be done in parallel
!$OMP PARALLEL DO SHARED (alat,nat,rxyz0) PRIVATE(iat) DEFAULT(NONE)
DO 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))
END DO
!$OMP END PARALLEL DO
! assignment to cell is done serially
! set ncx for parallel case, ncx for serial case set above
ncx = 16
loop_ncx_p: DO
ALLOCATE (icell(0:ncx, -1:ll1, -1:ll2, -1:ll3))
icell(0, -1:ll1, -1:ll2, -1:ll3) = 0
rlc1i = ll1/alat(1)
rlc2i = ll2/alat(2)
rlc3i = ll3/alat(3)
loop_iat_p: DO 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)
ncx = ncx*2
CYCLE loop_ncx_p
END IF
icell(ii, l1, l2, l3) = iat
END DO loop_iat_p
EXIT loop_ncx_p
END DO loop_ncx_p
END IF
! 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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
END DO
END DO
! 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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
END DO
END DO
! 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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
END DO
END DO
! 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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
END DO
! 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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
END DO
! 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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("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)
END DO
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) CPABORT("enlarge laymx")
lay(il) = i
icell(ii, -1, -1, l3) = il
rxyz(1, il) = rxyz(1, i) - alat(1)