115 lines
3.9 KiB
Fortran
115 lines
3.9 KiB
Fortran
module callback
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implicit none
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contains
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subroutine fortran_callback(lmp, timestep, nlocal, ids, c_pos, c_fext) &
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& bind(C, name='f_callback')
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use, intrinsic :: ISO_C_binding
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use LAMMPS
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implicit none
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type (C_ptr), value :: lmp
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integer(C_int64_t), intent(in), value :: timestep
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integer(C_int), intent(in), value :: nlocal
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real (C_double), dimension(:,:), pointer :: x
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type(c_ptr) :: c_pos, c_fext, c_ids
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double precision, pointer :: fext(:,:), pos(:,:)
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integer, intent(in) :: ids(nlocal)
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real (C_double), dimension(:), pointer :: virial => NULL()
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real (C_double) :: etot
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real(C_double), pointer :: ts_lmp
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double precision :: stress(3,3), ts_dftb
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integer :: natom , i
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real (C_double), parameter :: econv = 627.4947284155114 ! converts from Ha to
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double precision, parameter :: fconv = 1185.793095983065 ! converts from Ha/bohr to
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double precision, parameter :: autoatm = 2.9037166638E8
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double precision lx, ly, lz
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real (C_double), pointer :: boxxlo, boxxhi
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real (C_double), pointer :: boxylo, boxyhi
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real (C_double), pointer :: boxzlo, boxzhi
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double precision, parameter :: nktv2p = 68568.4149999999935972
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double precision :: volume
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type (C_ptr) :: Cptr
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type (C_ptr), pointer, dimension(:) :: Catom
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call c_f_pointer(c_pos, pos, [3,nlocal])
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call c_f_pointer(c_fext, fext, [3,nlocal])
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call lammps_extract_global(boxxlo, lmp, 'boxxlo')
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call lammps_extract_global(boxxhi, lmp, 'boxxhi')
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call lammps_extract_global(boxylo, lmp, 'boxylo')
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call lammps_extract_global(boxyhi, lmp, 'boxyhi')
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call lammps_extract_global(boxzlo, lmp, 'boxzlo')
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call lammps_extract_global(boxzhi, lmp, 'boxzhi')
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lx = boxxhi - boxxlo
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ly = boxyhi - boxylo
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lz = boxzhi - boxzlo
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volume = lx*ly*lz
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open (unit = 10, status = 'replace', action = 'write', file='lammps.gen')
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write(10,*)nlocal,"S"
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write(10,*) "C"
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do i = 1, nlocal
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write(10,'(2I,3F15.6)')i,1,pos(:,ids(i))
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enddo
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write(10,*)"0.0 0.0 0.0"
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write(10,*)lx,0,0
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write(10,*)0,ly,0
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write(10,*)0,0,lz
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close(10)
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call system("./dftb+ > dftb.out")
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open (unit = 10, status = 'old', file = 'results.out')
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read(10,*)etot
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read(10,*)ts_dftb
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do i = 1, 3
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read(10,*)stress(i,:)
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enddo
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stress (:,:) = stress(:,:)*autoatm
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etot = etot*econv
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call lammps_extract_global(ts_lmp, lmp, 'TS_dftb')
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ts_lmp = ts_dftb
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do i = 1, nlocal
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read(10,*)fext(:,ids(i))
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fext(:,ids(i)) = fext(:,ids(i))*fconv
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enddo
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close(10)
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call lammps_set_user_energy (lmp, etot)
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call lammps_extract_atom (virial, lmp, 'virial')
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if (.not. associated(virial)) then
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print*,'virial pointer not associated.'
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STOP
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endif
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virial(1) = stress(1,1)/(nktv2p/volume)
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virial(2) = stress(2,2)/(nktv2p/volume)
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virial(3) = stress(3,3)/(nktv2p/volume)
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virial(4) = stress(1,2)/(nktv2p/volume)
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virial(5) = stress(1,3)/(nktv2p/volume)
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virial(6) = stress(2,3)/(nktv2p/volume)
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end subroutine
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end module callback
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program simple_fortran_callback
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use MPI
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use LAMMPS
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use callback
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use, intrinsic :: ISO_C_binding, only : C_double, C_ptr, C_int, C_FUNPTR
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implicit none
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type (C_ptr) :: lmp
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integer :: error, narg, me, nprocs
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call MPI_Init (error)
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call MPI_Comm_rank (MPI_COMM_WORLD, me, error)
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call MPI_Comm_size (MPI_COMM_WORLD, nprocs, error)
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call lammps_open_no_mpi ('lmp -log log.simple', lmp)
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call lammps_file (lmp, 'in.simple')
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call lammps_set_callback(lmp)
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call lammps_command (lmp, 'run 10')
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call lammps_close (lmp)
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call MPI_Finalize (error)
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end program simple_fortran_callback
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