!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2017  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief Module performing a mdoe selective vibrational analysis
!> \note
!>      Numerical accuracy for parallel runs:
!>       Each replica starts the SCF run from the one optimized
!>       in a previous run. It may happen then energies and derivatives
!>       of a serial run and a parallel run could be slightly different
!>       'cause of a different starting density matrix.
!>       Exact results are obtained using:
!>          EXTRAPOLATION USE_GUESS in QS section (Teo 08.2006)
!> \author Florian Schiffmann 08.2006
! **************************************************************************************************
MODULE mode_selective
   USE cp_files,                        ONLY: close_file,&
                                              open_file
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_get_default_io_unit,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
                                              cp_print_key_unit_nr
   USE cp_para_types,                   ONLY: cp_para_env_type
   USE cp_result_methods,               ONLY: get_results
   USE global_types,                    ONLY: global_environment_type
   USE input_constants,                 ONLY: ms_guess_atomic,&
                                              ms_guess_bfgs,&
                                              ms_guess_molden,&
                                              ms_guess_restart,&
                                              ms_guess_restart_vec
   USE input_section_types,             ONLY: section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp,&
                                              max_line_length
   USE mathlib,                         ONLY: diamat_all
   USE message_passing,                 ONLY: mp_bcast
   USE molden_utils,                    ONLY: write_vibrations_molden
   USE parallel_rng_types,              ONLY: next_random_number
   USE particle_types,                  ONLY: particle_type
   USE physcon,                         ONLY: massunit,&
                                              vibfac
   USE replica_methods,                 ONLY: rep_env_calc_e_f
   USE replica_types,                   ONLY: replica_env_type
   USE util,                            ONLY: sort
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mode_selective'
   LOGICAL, PARAMETER                   :: debug_this_module = .FALSE.

   TYPE ms_vib_type
      INTEGER                                  :: mat_size
      INTEGER                                  :: select_id
      INTEGER, DIMENSION(:), POINTER           :: inv_atoms
      REAL(KIND=dp)                            :: eps(2)
      REAL(KIND=dp)                            :: sel_freq
      REAL(KIND=dp)                            :: low_freq
      REAL(KIND=dp), POINTER, DIMENSION(:, :)    :: b_vec
      REAL(KIND=dp), POINTER, DIMENSION(:, :)    :: delta_vec
      REAL(KIND=dp), POINTER, DIMENSION(:, :)    :: ms_force
      REAL(KIND=dp), DIMENSION(:), POINTER     :: eig_bfgs
      REAL(KIND=dp), DIMENSION(:), POINTER     :: f_range
      REAL(KIND=dp), DIMENSION(:), POINTER     :: inv_range
      REAL(KIND=dp), POINTER, DIMENSION(:)     :: step_b
      REAL(KIND=dp), POINTER, DIMENSION(:)     :: step_r
      REAL(KIND=dp), DIMENSION(:, :), POINTER  :: b_mat
      REAL(KIND=dp), DIMENSION(:, :), POINTER  :: dip_deriv
      REAL(KIND=dp), DIMENSION(:, :), POINTER  :: hes_bfgs
      REAL(KIND=dp), DIMENSION(:, :), POINTER  :: s_mat
      INTEGER                                  :: initial_guess
   END TYPE ms_vib_type

   PUBLIC :: ms_vb_anal

CONTAINS
! **************************************************************************************************
!> \brief Module performing a vibrational analysis
!> \param input ...
!> \param rep_env ...
!> \param para_env ...
!> \param globenv ...
!> \param particles ...
!> \param nrep ...
!> \param calc_intens ...
!> \param dx ...
!> \param output_unit ...
!> \param logger ...
!> \author Teodoro Laino 08.2006
! **************************************************************************************************
   SUBROUTINE ms_vb_anal(input, rep_env, para_env, globenv, particles, &
                         nrep, calc_intens, dx, output_unit, logger)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(replica_env_type), POINTER                    :: rep_env
      TYPE(cp_para_env_type), POINTER                    :: para_env
      TYPE(global_environment_type), POINTER             :: globenv
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles
      INTEGER                                            :: nrep
      LOGICAL                                            :: calc_intens
      REAL(KIND=dp)                                      :: dx
      INTEGER                                            :: output_unit
      TYPE(cp_logger_type), POINTER                      :: logger

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

      CHARACTER(LEN=default_string_length)               :: description
      INTEGER                                            :: handle, i, ip1, j, natoms, ncoord
      LOGICAL                                            :: converged
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: mass, pos0
      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: tmp_deriv
      REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: tmp_dip
      TYPE(ms_vib_type)                                  :: ms_vib

      CALL timeset(routineN, handle)
      converged = .FALSE.
      natoms = SIZE(particles)
      ncoord = 3*natoms
      ALLOCATE (mass(3*natoms))
      DO i = 1, natoms
         DO j = 1, 3
            mass((i-1)*3+j) = particles(i)%atomic_kind%mass
            mass((i-1)*3+j) = SQRT(mass((i-1)*3+j))
         END DO
      END DO
      ! Allocate working arrays
      ALLOCATE (ms_vib%delta_vec(ncoord, nrep))
      ALLOCATE (ms_vib%b_vec(ncoord, nrep))
      ALLOCATE (ms_vib%step_r(nrep))
      ALLOCATE (ms_vib%step_b(nrep))
      IF (calc_intens) THEN
         description = '[DIPOLE]'
         ALLOCATE (tmp_dip(nrep, 3, 2))
         ALLOCATE (ms_vib%dip_deriv(3, nrep))
      END IF
      CALL MS_initial_moves(para_env, nrep, input, globenv, ms_vib, &
                            particles, &
                            mass, &
                            dx, &
                            calc_intens, logger)
      ncoord = 3*natoms
      ALLOCATE (pos0(ncoord))
      ALLOCATE (ms_vib%ms_force(ncoord, nrep))
      DO i = 1, natoms
         DO j = 1, 3
            pos0((i-1)*3+j) = particles((i))%r(j)
         END DO
      END DO
      ncoord = 3*natoms
      DO
         ms_vib%ms_force = HUGE(0.0_dp)
         DO i = 1, nrep
            DO j = 1, ncoord
               rep_env%r(j, i) = pos0(j)+ms_vib%step_r(i)*ms_vib%delta_vec(j, i)
            END DO
         END DO
         CALL rep_env_calc_e_f(rep_env, calc_f=.TRUE.)

         DO i = 1, nrep
            IF (calc_intens) THEN
               CALL get_results(results=rep_env%results(i)%results, &
                                description=description, &
                                n_rep=ip1)
               CALL get_results(results=rep_env%results(i)%results, &
                                description=description, &
                                values=tmp_dip(i, :, 1), &
                                nval=ip1)
            END IF
            DO j = 1, ncoord
               ms_vib%ms_force(j, i) = rep_env%f(j, i)
            END DO
         END DO
         DO i = 1, nrep
            DO j = 1, ncoord
               rep_env%r(j, i) = pos0(j)-ms_vib%step_r(i)*ms_vib%delta_vec(j, i)
            END DO
         END DO
         CALL rep_env_calc_e_f(rep_env, calc_f=.TRUE.)
         IF (calc_intens) THEN
            DO i = 1, nrep
               CALL get_results(results=rep_env%results(i)%results, &
                                description=description, &
                                n_rep=ip1)
               CALL get_results(results=rep_env%results(i)%results, &
                                description=description, &
                                values=tmp_dip(i, :, 2), &
                                nval=ip1)
               ms_vib%dip_deriv(:, ms_vib%mat_size+i) = (tmp_dip(i, :, 1)-tmp_dip(i, :, 2))/(2*ms_vib%step_b(i))
            END DO
         END IF

         CALL evaluate_H_update_b(rep_env, ms_vib, input, nrep, &
                                  particles, &
                                  mass, &
                                  converged, &
                                  dx, calc_intens, &
                                  output_unit, logger)
         IF (converged) EXIT
         IF (calc_intens) THEN
            ALLOCATE (tmp_deriv(3, ms_vib%mat_size))
            tmp_deriv = ms_vib%dip_deriv
            DEALLOCATE (ms_vib%dip_deriv)
            ALLOCATE (ms_vib%dip_deriv(3, ms_vib%mat_size+nrep))
            ms_vib%dip_deriv(:, 1:ms_vib%mat_size) = tmp_deriv(:, 1:ms_vib%mat_size)
            DEALLOCATE (tmp_deriv)
         END IF
      END DO
      DEALLOCATE (ms_vib%ms_force)
      DEALLOCATE (pos0)
      DEALLOCATE (ms_vib%step_r)
      DEALLOCATE (ms_vib%step_b)
      DEALLOCATE (ms_vib%b_vec)
      DEALLOCATE (ms_vib%delta_vec)
      DEALLOCATE (mass)
      DEALLOCATE (ms_vib%b_mat)
      DEALLOCATE (ms_vib%s_mat)
      IF (ms_vib%select_id == 3) THEN
         DEALLOCATE (ms_vib%inv_atoms)
      END IF
      IF (ASSOCIATED(ms_vib%eig_bfgs)) THEN
         DEALLOCATE (ms_vib%eig_bfgs)
      END IF
      IF (ASSOCIATED(ms_vib%hes_bfgs)) THEN
         DEALLOCATE (ms_vib%hes_bfgs)
      END IF
      IF (calc_intens) THEN
         DEALLOCATE (ms_vib%dip_deriv)
         DEALLOCATE (tmp_dip)
      END IF
      CALL timestop(handle)
   END SUBROUTINE ms_vb_anal
! **************************************************************************************************
!> \brief Generates the first displacement vector for a mode selctive vibrational
!>      analysis. At the moment this is a random number for selected atoms
!> \param para_env ...
!> \param nrep ...
!> \param input ...
!> \param globenv ...
!> \param ms_vib ...
!> \param particles ...
!> \param mass ...
!> \param dx ...
!> \param calc_intens ...
!> \param logger ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE MS_initial_moves(para_env, nrep, input, globenv, ms_vib, particles, &
                               mass, dx, &
                               calc_intens, logger)
      TYPE(cp_para_env_type), POINTER                    :: para_env
      INTEGER                                            :: nrep
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(global_environment_type), POINTER             :: globenv
      TYPE(ms_vib_type)                                  :: ms_vib
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      REAL(KIND=dp)                                      :: dx
      LOGICAL                                            :: calc_intens
      TYPE(cp_logger_type), POINTER                      :: logger

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

      INTEGER                                            :: guess, handle, i, j, jj, k, m, &
                                                            n_rep_val, natoms, ncoord
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: map_atoms
      INTEGER, DIMENSION(:), POINTER                     :: tmplist
      LOGICAL                                            :: do_involved_atoms, ionode
      REAL(KIND=dp)                                      :: my_val, norm
      TYPE(section_vals_type), POINTER                   :: involved_at_section, ms_vib_section

      CALL timeset(routineN, handle)
      NULLIFY (ms_vib%eig_bfgs, ms_vib%f_range, ms_vib%hes_bfgs, ms_vib%inv_range)
      ms_vib_section => section_vals_get_subs_vals(input, "VIBRATIONAL_ANALYSIS%MODE_SELECTIVE")
      CALL section_vals_val_get(ms_vib_section, "INITIAL_GUESS", i_val=guess)
      CALL section_vals_val_get(ms_vib_section, "EPS_MAX_VAL", r_val=ms_vib%eps(1))
      CALL section_vals_val_get(ms_vib_section, "EPS_NORM", r_val=ms_vib%eps(2))
      CALL section_vals_val_get(ms_vib_section, "RANGE", n_rep_val=n_rep_val)
      ms_vib%select_id = 0
      IF (n_rep_val .NE. 0) THEN
         CALL section_vals_val_get(ms_vib_section, "RANGE", r_vals=ms_vib%f_range)
         IF (ms_vib%f_range(1) .GT. ms_vib%f_range(2)) THEN
            my_val = ms_vib%f_range(2)
            ms_vib%f_range(2) = ms_vib%f_range(1)
            ms_vib%f_range(1) = my_val
         END IF
         ms_vib%select_id = 2
      END IF
      CALL section_vals_val_get(ms_vib_section, "FREQUENCY", r_val=ms_vib%sel_freq)
      CALL section_vals_val_get(ms_vib_section, "LOWEST_FREQUENCY", r_val=ms_vib%low_freq)
      IF (ms_vib%sel_freq .GT. 0._dp) ms_vib%select_id = 1
      involved_at_section => section_vals_get_subs_vals(ms_vib_section, "INVOLVED_ATOMS")
      CALL section_vals_get(involved_at_section, explicit=do_involved_atoms)
      IF (do_involved_atoms) THEN
         CALL section_vals_val_get(involved_at_section, "INVOLVED_ATOMS", n_rep_val=n_rep_val)
         jj = 0
         DO k = 1, n_rep_val
            CALL section_vals_val_get(involved_at_section, "INVOLVED_ATOMS", i_rep_val=k, i_vals=tmplist)
            DO j = 1, SIZE(tmplist)
               jj = jj+1
            END DO
         END DO
         IF (jj .GE. 1) THEN
            natoms = jj
            ALLOCATE (ms_vib%inv_atoms(natoms))
            jj = 0
            DO m = 1, n_rep_val
               CALL section_vals_val_get(involved_at_section, "INVOLVED_ATOMS", i_rep_val=m, i_vals=tmplist)
               DO j = 1, SIZE(tmplist)
                  ms_vib%inv_atoms(j) = tmplist(j)
               END DO
            END DO
            ms_vib%select_id = 3
         END IF
         CALL section_vals_val_get(involved_at_section, "RANGE", n_rep_val=n_rep_val)
         IF (n_rep_val .NE. 0) THEN
            CALL section_vals_val_get(involved_at_section, "RANGE", r_vals=ms_vib%inv_range)
            IF (ms_vib%inv_range(1) .GT. ms_vib%inv_range(2)) THEN
               ms_vib%inv_range(2) = my_val
               ms_vib%inv_range(2) = ms_vib%inv_range(1)
               ms_vib%inv_range(1) = my_val
            END IF
         END IF
      END IF
      IF (ms_vib%select_id == 0) &
         CPABORT("no frequency, range or involved atoms specified ")
      ionode = para_env%mepos == para_env%source
      SELECT CASE (guess)
      CASE (ms_guess_atomic)
         ms_vib%initial_guess = 1
         CALL section_vals_val_get(ms_vib_section, "ATOMS", n_rep_val=n_rep_val)
         jj = 0
         DO k = 1, n_rep_val
            CALL section_vals_val_get(ms_vib_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
            DO j = 1, SIZE(tmplist)
               jj = jj+1
            END DO
         END DO
         IF (jj < 1) THEN
            natoms = SIZE(particles)
            ALLOCATE (map_atoms(natoms))
            DO j = 1, natoms
               map_atoms(j) = j
            END DO
         ELSE
            natoms = jj
            ALLOCATE (map_atoms(natoms))
            jj = 0
            DO m = 1, n_rep_val
               CALL section_vals_val_get(ms_vib_section, "ATOMS", i_rep_val=m, i_vals=tmplist)
               DO j = 1, SIZE(tmplist)
                  map_atoms(j) = tmplist(j)
               END DO
            END DO
         END IF

         ! apply random displacement along the mass weighted nuclear cartesian coordinates
         ms_vib%b_vec = 0._dp
         ms_vib%delta_vec = 0._dp
         jj = 0

         DO i = 1, nrep
            DO j = 1, natoms
               DO k = 1, 3
                  jj = (map_atoms(j)-1)*3+k
                  ms_vib%b_vec(jj, i) = ABS(next_random_number(globenv%gaussian_rng_stream))
               END DO
            END DO
            norm = SQRT(DOT_PRODUCT(ms_vib%b_vec(:, i), ms_vib%b_vec(:, i)))
            ms_vib%b_vec(:, i) = ms_vib%b_vec(:, i)/norm
         END DO

         IF (nrep .GT. 1) THEN
            DO k = 1, 10
               DO j = 1, nrep
                  DO i = 1, nrep
                     IF (i .NE. j) THEN
                        ms_vib%b_vec(:, j) = &
                           ms_vib%b_vec(:, j)-DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, i))*ms_vib%b_vec(:, i)
                        ms_vib%b_vec(:, j) = &
                           ms_vib%b_vec(:, j)/SQRT(DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, j)))
                     END IF
                  END DO
               END DO
            END DO
         END IF

         ms_vib%mat_size = 0
         DO i = 1, SIZE(ms_vib%b_vec, 1)
            ms_vib%delta_vec(i, :) = ms_vib%b_vec(i, :)/mass(i)
         END DO
      CASE (ms_guess_bfgs)

         ms_vib%initial_guess = 2
         CALL bfgs_guess(ms_vib_section, ms_vib, particles, mass, para_env, nrep)
         ms_vib%mat_size = 0

      CASE (ms_guess_restart_vec)

         ms_vib%initial_guess = 3
         ncoord = 3*SIZE(particles)
         CALL rest_guess(ms_vib_section, para_env, ms_vib, mass, ionode, particles, nrep, calc_intens)

         ms_vib%mat_size = 0
      CASE (ms_guess_restart)
         ms_vib%initial_guess = 4
         ncoord = 3*SIZE(particles)
         CALL rest_guess(ms_vib_section, para_env, ms_vib, mass, ionode, particles, nrep, calc_intens)

      CASE (ms_guess_molden)
         ms_vib%initial_guess = 5
         ncoord = 3*SIZE(particles)
         CALL molden_guess(ms_vib_section, input, para_env, ms_vib, mass, ncoord, nrep, logger)
         ms_vib%mat_size = 0
      END SELECT
      CALL mp_bcast(ms_vib%b_vec, para_env%source, para_env%group)
      CALL mp_bcast(ms_vib%delta_vec, para_env%source, para_env%group)
      DO i = 1, nrep
         ms_vib%step_r(i) = dx/SQRT(DOT_PRODUCT(ms_vib%delta_vec(:, i), ms_vib%delta_vec(:, i)))
         ms_vib%step_b(i) = SQRT(DOT_PRODUCT(ms_vib%step_r(i)*ms_vib%b_vec(:, i), ms_vib%step_r(i)*ms_vib%b_vec(:, i)))
      END DO
      CALL timestop(handle)

   END SUBROUTINE MS_initial_moves

! **************************************************************************************************
!> \brief ...
!> \param ms_vib_section ...
!> \param ms_vib ...
!> \param particles ...
!> \param mass ...
!> \param para_env ...
!> \param nrep ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE bfgs_guess(ms_vib_section, ms_vib, particles, mass, para_env, nrep)

      TYPE(section_vals_type), POINTER                   :: ms_vib_section
      TYPE(ms_vib_type)                                  :: ms_vib
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      TYPE(cp_para_env_type), POINTER                    :: para_env
      INTEGER                                            :: nrep

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

      CHARACTER(LEN=default_path_length)                 :: hes_filename
      INTEGER                                            :: hesunit, i, j, jj, k, natoms, ncoord, &
                                                            output_unit, stat
      INTEGER, DIMENSION(:), POINTER                     :: tmplist
      REAL(KIND=dp)                                      :: my_val, norm
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: tmp
      TYPE(cp_logger_type), POINTER                      :: logger

      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)

      natoms = SIZE(particles)
      ncoord = 3*natoms

      ALLOCATE (ms_vib%hes_bfgs(ncoord, ncoord))
      ALLOCATE (ms_vib%eig_bfgs(ncoord))

      IF (para_env%mepos == para_env%source) THEN
         CALL section_vals_val_get(ms_vib_section, "RESTART_FILE_NAME", c_val=hes_filename)
         IF (hes_filename == "") hes_filename = "HESSIAN"
         CALL open_file(file_name=hes_filename, file_status="OLD", &
                        file_form="UNFORMATTED", file_action="READ", unit_number=hesunit)
         ALLOCATE (tmp(ncoord))
         ALLOCATE (tmplist(ncoord))

         ! should use the cp_fm_read_unformatted...
         DO i = 1, ncoord
            READ (UNIT=hesunit, IOSTAT=stat) ms_vib%hes_bfgs(:, i)
         ENDDO
         CALL close_file(hesunit)
         IF (output_unit > 0) THEN
            IF (stat /= 0) THEN
               WRITE (output_unit, FMT="(/,T2,A)") "**  Error while reading HESSIAN **"
            ELSE
               WRITE (output_unit, FMT="(/,T2,A)") &
                  "*** Initial Hessian has been read successfully ***"
            END IF
         END IF
         DO i = 1, ncoord
            DO j = 1, ncoord
               ms_vib%hes_bfgs(i, j) = ms_vib%hes_bfgs(i, j)/(mass(i)*mass(j))
            END DO
         END DO

         CALL diamat_all(ms_vib%hes_bfgs, ms_vib%eig_bfgs)
         tmp(:) = 0._dp
         IF (ms_vib%select_id == 1) my_val = (ms_vib%sel_freq/vibfac)**2/massunit
         IF (ms_vib%select_id == 2) my_val = (((ms_vib%f_range(2)+ms_vib%f_range(1))*0.5_dp)/vibfac)**2/massunit
         IF (ms_vib%select_id == 1 .OR. ms_vib%select_id == 2) THEN
            DO i = 1, ncoord
               tmp(i) = ABS(my_val-ms_vib%eig_bfgs(i))
            END DO
         ELSE IF (ms_vib%select_id == 3) THEN
            DO i = 1, ncoord
               DO j = 1, SIZE(ms_vib%inv_atoms)
                  DO k = 1, 3
                     jj = (ms_vib%inv_atoms(j)-1)*3+k
                     tmp(i) = tmp(i)+SQRT(ms_vib%hes_bfgs(jj, i)**2)
                  END DO
               END DO
               IF ((SIGN(1._dp, ms_vib%eig_bfgs(i))*SQRT(ABS(ms_vib%eig_bfgs(i))*massunit)*vibfac) .LE. 400._dp) tmp(i) = 0._dp
            END DO
            tmp(:) = -tmp(:)
         END IF
         CALL sort(tmp, ncoord, tmplist)
         DO i = 1, nrep
            ms_vib%b_vec(:, i) = ms_vib%hes_bfgs(:, tmplist(i))
            norm = SQRT(DOT_PRODUCT(ms_vib%b_vec(:, i), ms_vib%b_vec(:, i)))
            ms_vib%b_vec(:, i) = ms_vib%b_vec(:, i)/norm
         END DO
         DO i = 1, SIZE(ms_vib%b_vec, 1)
            ms_vib%delta_vec(i, :) = ms_vib%b_vec(i, :)/mass(i)
         END DO
         DEALLOCATE (tmp)
         DEALLOCATE (tmplist)
      END IF

      CALL mp_bcast(ms_vib%b_vec, para_env%source, para_env%group)
      CALL mp_bcast(ms_vib%delta_vec, para_env%source, para_env%group)

      DEALLOCATE (ms_vib%hes_bfgs)
      DEALLOCATE (ms_vib%eig_bfgs)
      ms_vib%mat_size = 0

   END SUBROUTINE bfgs_guess

! **************************************************************************************************
!> \brief ...
!> \param ms_vib_section ...
!> \param para_env ...
!> \param ms_vib ...
!> \param mass ...
!> \param ionode ...
!> \param particles ...
!> \param nrep ...
!> \param calc_intens ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE rest_guess(ms_vib_section, para_env, ms_vib, mass, ionode, particles, nrep, calc_intens)

      TYPE(section_vals_type), POINTER                   :: ms_vib_section
      TYPE(cp_para_env_type), POINTER                    :: para_env
      TYPE(ms_vib_type)                                  :: ms_vib
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      LOGICAL                                            :: ionode
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles
      INTEGER                                            :: nrep
      LOGICAL                                            :: calc_intens

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

      CHARACTER(LEN=default_path_length)                 :: ms_filename
      INTEGER                                            :: hesunit, i, j, mat, natoms, ncoord, &
                                                            output_unit, stat, statint
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ind
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: eigenval
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: approx_H
      TYPE(cp_logger_type), POINTER                      :: logger

      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)

      natoms = SIZE(particles)
      ncoord = 3*natoms
      IF (calc_intens) THEN
         DEALLOCATE (ms_vib%dip_deriv)
      END IF

      IF (ionode) THEN

         CALL section_vals_val_get(ms_vib_section, "RESTART_FILE_NAME", c_val=ms_filename)
         IF (ms_filename == "") ms_filename = "MS_RESTART"
         CALL open_file(file_name=ms_filename, &
                        file_status="UNKNOWN", &
                        file_form="UNFORMATTED", &
                        file_action="READ", &
                        unit_number=hesunit)
         READ (UNIT=hesunit, IOSTAT=stat) mat
         CPASSERT(stat == 0)
         ms_vib%mat_size = mat
      END IF
      CALL mp_bcast(ms_vib%mat_size, para_env%source, para_env%group)
      ALLOCATE (ms_vib%b_mat(ncoord, ms_vib%mat_size))
      ALLOCATE (ms_vib%s_mat(ncoord, ms_vib%mat_size))
      IF (calc_intens) THEN
         ALLOCATE (ms_vib%dip_deriv(3, ms_vib%mat_size+nrep))
      END IF
      IF (ionode) THEN
         statint = 0
         READ (UNIT=hesunit, IOSTAT=stat) ms_vib%b_mat
         READ (UNIT=hesunit, IOSTAT=stat) ms_vib%s_mat
         IF (calc_intens) READ (UNIT=hesunit, IOSTAT=statint) ms_vib%dip_deriv(:, 1:ms_vib%mat_size)
         IF (statint /= 0 .AND. output_unit > 0) WRITE (output_unit, FMT="(/,T2,A)") "**  Error while reading MS_RESTART,", &
            "intensities are requested but not present in restart file **"
         CALL close_file(hesunit)
         IF (output_unit > 0) THEN
            IF (stat /= 0) THEN
               WRITE (output_unit, FMT="(/,T2,A)") "**  Error while reading MS_RESTART **"
            ELSE
               WRITE (output_unit, FMT="(/,T2,A)") "*** RESTART has been read successfully ***"
            END IF
         END IF
      END IF
      CALL mp_bcast(ms_vib%b_mat, para_env%source, para_env%group)
      CALL mp_bcast(ms_vib%s_mat, para_env%source, para_env%group)
      IF (calc_intens) CALL mp_bcast(ms_vib%dip_deriv, para_env%source, para_env%group)
      ALLOCATE (approx_H(ms_vib%mat_size, ms_vib%mat_size))
      ALLOCATE (eigenval(ms_vib%mat_size))
      ALLOCATE (ind(ms_vib%mat_size))

      CALL dgemm('T', 'N', ms_vib%mat_size, ms_vib%mat_size, SIZE(ms_vib%s_mat, 1), 1._dp, ms_vib%b_mat, SIZE(ms_vib%b_mat, 1), &
                 ms_vib%s_mat, SIZE(ms_vib%s_mat, 1), 0._dp, approx_H, ms_vib%mat_size)
      CALL diamat_all(approx_H, eigenval)

      CALL select_vector(ms_vib, nrep, mass, ncoord, approx_H, eigenval, ind, ms_vib%b_vec)
      IF (ms_vib%initial_guess .NE. 4) THEN

         ms_vib%b_vec = 0._dp
         DO i = 1, nrep
            DO j = 1, ms_vib%mat_size
               ms_vib%b_vec(:, i) = ms_vib%b_vec(:, i)+approx_H(j, ind(i))*ms_vib%b_mat(:, j)
            END DO
            ms_vib%b_vec(:, i) = ms_vib%b_vec(:, i)/SQRT(DOT_PRODUCT(ms_vib%b_vec(:, i), ms_vib%b_vec(:, i)))
         END DO

         DEALLOCATE (ms_vib%s_mat)
         DEALLOCATE (ms_vib%b_mat)
         IF (calc_intens) THEN
            DEALLOCATE (ms_vib%dip_deriv)
            ALLOCATE (ms_vib%dip_deriv(3, nrep))
         END IF
      END IF
      DEALLOCATE (approx_H)
      DEALLOCATE (eigenval)
      DEALLOCATE (ind)
      DO i = 1, nrep
         ms_vib%delta_vec(:, i) = ms_vib%b_vec(:, i)/mass(:)
      END DO

   END SUBROUTINE rest_guess

! **************************************************************************************************
!> \brief ...
!> \param ms_vib_section ...
!> \param input ...
!> \param para_env ...
!> \param ms_vib ...
!> \param mass ...
!> \param ncoord ...
!> \param nrep ...
!> \param logger ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE molden_guess(ms_vib_section, input, para_env, ms_vib, mass, ncoord, nrep, logger)
      TYPE(section_vals_type), POINTER                   :: ms_vib_section, input
      TYPE(cp_para_env_type), POINTER                    :: para_env
      TYPE(ms_vib_type)                                  :: ms_vib
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      INTEGER                                            :: ncoord, nrep
      TYPE(cp_logger_type), POINTER                      :: logger

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

      CHARACTER(LEN=2)                                   :: at_name
      CHARACTER(LEN=default_path_length)                 :: ms_filename
      CHARACTER(LEN=max_line_length)                     :: info
      INTEGER                                            :: i, istat, iw, j, jj, k, nvibs, &
                                                            output_molden, output_unit, stat
      INTEGER, DIMENSION(:), POINTER                     :: tmplist
      REAL(KIND=dp)                                      :: my_val, norm
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: freq, tmp
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: modes
      REAL(KIND=dp), DIMENSION(3, ncoord/3)              :: pos

      output_unit = cp_logger_get_default_io_unit(logger)

      CALL section_vals_val_get(ms_vib_section, "RESTART_FILE_NAME", c_val=ms_filename)
      IF (ms_filename == "") output_molden = &
         cp_print_key_unit_nr(logger, input, "VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB", &
                              extension=".mol", file_status='UNKNOWN', &
                              file_action="READ")
      IF (para_env%mepos == para_env%source) THEN

         IF (ms_filename == "") THEN
            iw = output_molden
         ELSE
            CALL open_file(file_name=TRIM(ms_filename), &
                           file_status="UNKNOWN", &
                           file_form="FORMATTED", &
                           file_action="READ", &
                           unit_number=iw)
         END IF
         info = ""
         READ (iw, *, IOSTAT=stat) info
         READ (iw, *, IOSTAT=stat) info
         istat = 0
         nvibs = 0
         DO
            READ (iw, *, IOSTAT=stat) info
            istat = istat+stat
            IF (TRIM(ADJUSTL(info)) == "[FR-COORD]") EXIT

            CPASSERT(stat == 0)

            nvibs = nvibs+1
         END DO
         REWIND (iw)
         istat = 0
         READ (iw, *, IOSTAT=stat) info
         istat = istat+stat
         READ (iw, *, IOSTAT=stat) info
         istat = istat+stat

         ALLOCATE (freq(nvibs))
         ALLOCATE (modes(ncoord, nvibs))

         DO i = 1, nvibs
            READ (iw, *, IOSTAT=stat) freq(i)
            istat = istat+stat
         END DO
         READ (iw, *) info
         DO i = 1, ncoord/3
            READ (iw, *, IOSTAT=stat) at_name, pos(:, i)
            istat = istat+stat
         END DO
         READ (iw, *) info
         DO i = 1, nvibs
            READ (iw, *) info
            istat = istat+stat
            DO j = 1, ncoord/3
               k = (j-1)*3+1
               READ (iw, *, IOSTAT=stat) modes(k:k+2, i)
               istat = istat+stat
            END DO
         END DO
         IF (ms_filename .NE. "") CALL close_file(iw)
         IF (output_unit > 0) THEN
            IF (istat /= 0) THEN
               WRITE (output_unit, FMT="(/,T2,A)") "**  Error while reading MOLDEN file **"
            ELSE
               WRITE (output_unit, FMT="(/,T2,A)") "*** MOLDEN file has been read successfully ***"
            END IF
         END IF
         !!!!!!!    select modes     !!!!!!
         ALLOCATE (tmp(nvibs))
         tmp(:) = 0.0_dp
         ALLOCATE (tmplist(nvibs))
         IF (ms_vib%select_id == 1) my_val = ms_vib%sel_freq
         IF (ms_vib%select_id == 2) my_val = (ms_vib%f_range(2)+ms_vib%f_range(1))*0.5_dp
         IF (ms_vib%select_id == 1 .OR. ms_vib%select_id == 2) THEN
            DO i = 1, nvibs
               tmp(i) = ABS(my_val-freq(i))
            END DO
         ELSE IF (ms_vib%select_id == 3) THEN
            DO i = 1, nvibs
               DO j = 1, SIZE(ms_vib%inv_atoms)
                  DO k = 1, 3
                     jj = (ms_vib%inv_atoms(j)-1)*3+k
                     tmp(i) = tmp(i)+SQRT(modes(jj, i)**2)
                  END DO
               END DO
               IF (freq(i) .LE. 400._dp) tmp(i) = 0._dp
            END DO
            tmp(:) = -tmp(:)
         END IF
         CALL sort(tmp, nvibs, tmplist)
         DO i = 1, nrep
            ms_vib%b_vec(:, i) = modes(:, tmplist(i))*mass(:)
            norm = SQRT(DOT_PRODUCT(ms_vib%b_vec(:, i), ms_vib%b_vec(:, i)))
            ms_vib%b_vec(:, i) = ms_vib%b_vec(:, i)/norm
         END DO
         DO i = 1, nrep
            ms_vib%delta_vec(:, i) = ms_vib%b_vec(:, i)/mass(:)
         END DO

         DEALLOCATE (freq)
         DEALLOCATE (modes)
         DEALLOCATE (tmp)
         DEALLOCATE (tmplist)

      END IF
      CALL mp_bcast(ms_vib%b_vec, para_env%source, para_env%group)
      CALL mp_bcast(ms_vib%delta_vec, para_env%source, para_env%group)

      IF (ms_filename == "") CALL cp_print_key_finished_output(output_molden, logger, input, &
                                                               "VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB")
   END SUBROUTINE molden_guess

! **************************************************************************************************
!> \brief Davidson algorithm for to generate a approximate Hessian for mode
!>      selective vibrational analysis
!> \param rep_env ...
!> \param ms_vib ...
!> \param input ...
!> \param nrep ...
!> \param particles ...
!> \param mass ...
!> \param converged ...
!> \param dx ...
!> \param calc_intens ...
!> \param output_unit_ms ...
!> \param logger ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE evaluate_H_update_b(rep_env, ms_vib, input, nrep, &
                                  particles, &
                                  mass, &
                                  converged, dx, &
                                  calc_intens, output_unit_ms, logger)
      TYPE(replica_env_type), POINTER                    :: rep_env
      TYPE(ms_vib_type)                                  :: ms_vib
      TYPE(section_vals_type), POINTER                   :: input
      INTEGER                                            :: nrep
      TYPE(particle_type), DIMENSION(:), POINTER         :: particles
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      LOGICAL                                            :: converged
      REAL(KIND=dp)                                      :: dx
      LOGICAL                                            :: calc_intens
      INTEGER                                            :: output_unit_ms
      TYPE(cp_logger_type), POINTER                      :: logger

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

      INTEGER                                            :: i, j, jj, k, natoms, ncoord
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ind
      LOGICAL                                            :: dump_only_positive
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: eigenval, freq
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: approx_H, H_save, residuum, tmp_b, tmp_s
      REAL(KIND=dp), DIMENSION(2, nrep)                  :: criteria
      REAL(Kind=dp), DIMENSION(:), POINTER               :: intensities

      natoms = SIZE(particles)
      ncoord = 3*natoms
      nrep = SIZE(rep_env%f, 2)

      !!!!!!!!   reallocate and update the davidson matrices   !!!!!!!!!!
      IF (ms_vib%mat_size .NE. 0) THEN

         ALLOCATE (tmp_b(3*natoms, ms_vib%mat_size))
         ALLOCATE (tmp_s(3*natoms, ms_vib%mat_size))

         tmp_b(:, :) = ms_vib%b_mat
         tmp_s(:, :) = ms_vib%s_mat

         DEALLOCATE (ms_vib%b_mat)
         DEALLOCATE (ms_vib%s_mat)
      ENDIF

      ALLOCATE (ms_vib%b_mat(3*natoms, ms_vib%mat_size+nrep))
      ALLOCATE (ms_vib%s_mat(3*natoms, ms_vib%mat_size+nrep))

      ms_vib%s_mat = 0.0_dp

      DO i = 1, 3*natoms
         IF (ms_vib%mat_size .NE. 0) THEN
            DO j = 1, ms_vib%mat_size
               ms_vib%b_mat(i, j) = tmp_b(i, j)
               ms_vib%s_mat(i, j) = tmp_s(i, j)
            END DO
         END IF
         DO j = 1, nrep
            ms_vib%b_mat(i, ms_vib%mat_size+j) = ms_vib%b_vec(i, j)
         END DO
      END DO

      IF (ms_vib%mat_size .NE. 0) THEN
         DEALLOCATE (tmp_s)
         DEALLOCATE (tmp_b)
      END IF

      ms_vib%mat_size = ms_vib%mat_size+nrep

      ALLOCATE (approx_H(ms_vib%mat_size, ms_vib%mat_size))
      ALLOCATE (H_save(ms_vib%mat_size, ms_vib%mat_size))
      ALLOCATE (eigenval(ms_vib%mat_size))

      !!!!!!!!!!!!  calculate the new derivativ and the approximate hessian

      DO i = 1, nrep
         DO j = 1, 3*natoms
            ms_vib%s_mat(j, ms_vib%mat_size-nrep+i) = -(ms_vib%ms_force(j, i)-rep_env%f(j, i))/(2*ms_vib%step_b(i)*mass(j))
         END DO
      END DO

      CALL dgemm('T', 'N', ms_vib%mat_size, ms_vib%mat_size, SIZE(ms_vib%s_mat, 1), 1._dp, ms_vib%b_mat, SIZE(ms_vib%b_mat, 1), &
                 ms_vib%s_mat, SIZE(ms_vib%s_mat, 1), 0._dp, approx_H, ms_vib%mat_size)
      H_save(:, :) = approx_H

      CALL diamat_all(approx_H, eigenval)

      !!!!!!!!!!!! select eigenvalue(s) and vector(s) and calculate the new displacement vector
      ALLOCATE (ind(ms_vib%mat_size))
      ALLOCATE (residuum(SIZE(ms_vib%s_mat, 1), nrep))

      CALL select_vector(ms_vib, nrep, mass, ncoord, approx_H, eigenval, ind, residuum, criteria)

      DO i = 1, nrep
         DO j = 1, natoms
            DO k = 1, 3
               jj = (j-1)*3+k
               ms_vib%delta_vec(jj, i) = ms_vib%b_vec(jj, i)/mass(jj)
            END DO
         END DO
      END DO

      DO i = 1, nrep
         ms_vib%step_r(i) = dx/SQRT(DOT_PRODUCT(ms_vib%delta_vec(:, i), ms_vib%delta_vec(:, i)))
         ms_vib%step_b(i) = SQRT(DOT_PRODUCT(ms_vib%step_r(i)*ms_vib%b_vec(:, i), ms_vib%step_r(i)*ms_vib%b_vec(:, i)))
      END DO
      converged = .FALSE.
      IF (MAXVAL(criteria(1, :)) .LE. ms_vib%eps(1) .AND. MAXVAL(criteria(2, :)) &
          .LE. ms_vib%eps(2) .OR. ms_vib%mat_size .GE. ncoord) converged = .TRUE.
      ALLOCATE (freq(nrep))
      DO i = 1, nrep
         freq(i) = SQRT(ABS(eigenval(ind(i)))*massunit)*vibfac
      END DO

      !!!   write information and output   !!!
      IF (converged) THEN
         eigenval(:) = SIGN(1._dp, eigenval(:))*SQRT(ABS(eigenval(:))*massunit)*vibfac
         ALLOCATE (tmp_b(ncoord, ms_vib%mat_size))
         tmp_b = 0._dp
         ALLOCATE (tmp_s(3, ms_vib%mat_size))
         tmp_s = 0._dp
         IF (calc_intens) THEN
            ALLOCATE (intensities(ms_vib%mat_size))
            intensities = 0._dp
         END IF
         DO i = 1, ms_vib%mat_size
            DO j = 1, ms_vib%mat_size
               tmp_b(:, i) = tmp_b(:, i)+approx_H(j, i)*ms_vib%b_mat(:, j)/mass(:)
            END DO
            tmp_b(:, i) = tmp_b(:, i)/SQRT(DOT_PRODUCT(tmp_b(:, i), tmp_b(:, i)))
         END DO
         IF (calc_intens) THEN
            DO i = 1, ms_vib%mat_size
               DO j = 1, ms_vib%mat_size
                  tmp_s(:, i) = tmp_s(:, i)+ms_vib%dip_deriv(:, j)*approx_H(j, i)
               END DO
               IF (calc_intens) intensities(i) = SQRT(DOT_PRODUCT(tmp_s(:, i), tmp_s(:, i)))
            END DO
         END IF
         IF (calc_intens) THEN
            CALL ms_out(output_unit_ms, converged, freq, criteria, ms_vib, &
                        input, nrep, approx_H, eigenval, calc_intens, &
                        intensities=intensities, logger=logger)
         ELSE
            CALL ms_out(output_unit_ms, converged, freq, criteria, ms_vib, &
                        input, nrep, approx_H, eigenval, calc_intens, logger=logger)
         ENDIF
         dump_only_positive = ms_vib%low_freq .GT. 0.0_dp
         CALL write_vibrations_molden(input, particles, eigenval, tmp_b, intensities, calc_intens, &
                                      dump_only_positive=dump_only_positive, logger=logger)
         IF (calc_intens) THEN
            DEALLOCATE (intensities)
         END IF
         DEALLOCATE (tmp_b)
         DEALLOCATE (tmp_s)
      ENDIF

      IF (.NOT. converged) CALL ms_out(output_unit_ms, converged, freq, criteria, &
                                       ms_vib, input, nrep, approx_H, eigenval, calc_intens, logger=logger)

      DEALLOCATE (freq)
      DEALLOCATE (approx_H)
      DEALLOCATE (eigenval)
      DEALLOCATE (residuum)
      DEALLOCATE (ind)

   END SUBROUTINE evaluate_H_update_b

! **************************************************************************************************
!> \brief writes the output for a mode tracking calculation
!> \param ms_vib ...
!> \param nrep ...
!> \param mass ...
!> \param ncoord ...
!> \param approx_H ...
!> \param eigenval ...
!> \param ind ...
!> \param residuum ...
!> \param criteria ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE select_vector(ms_vib, nrep, mass, ncoord, approx_H, eigenval, ind, residuum, criteria)

      TYPE(ms_vib_type)                                  :: ms_vib
      INTEGER                                            :: nrep
      REAL(Kind=dp), DIMENSION(:)                        :: mass
      INTEGER                                            :: ncoord
      REAL(KIND=dp), DIMENSION(:, :)                     :: approx_H
      REAL(Kind=dp), DIMENSION(:)                        :: eigenval
      INTEGER, DIMENSION(:)                              :: ind
      REAL(KIND=dp), DIMENSION(:, :)                     :: residuum
      REAL(KIND=dp), DIMENSION(2, nrep), OPTIONAL        :: criteria

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

      INTEGER                                            :: i, j, jj, k
      REAL(KIND=dp)                                      :: my_val, norm
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: tmp
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: tmp_b

      ALLOCATE (tmp(ms_vib%mat_size))

      SELECT CASE (ms_vib%select_id)
      CASE (1)
         my_val = (ms_vib%sel_freq/(vibfac))**2/massunit
         DO i = 1, ms_vib%mat_size
            tmp(i) = ABS(my_val-eigenval(i))
         END DO
         CALL sort(tmp, (ms_vib%mat_size), ind)
         residuum = 0._dp
         DO j = 1, nrep
            DO i = 1, ms_vib%mat_size
               residuum(:, j) = residuum(:, j)+approx_H(i, ind(j))*(ms_vib%s_mat(:, i)-eigenval(ind(j))*ms_vib%b_mat(:, i))
            END DO
         END DO
      CASE (2)
         CALL get_vibs_in_range(ms_vib, approx_H, eigenval, residuum, nrep, ind)
      CASE (3)

         ALLOCATE (tmp_b(ncoord, ms_vib%mat_size))
         tmp_b = 0._dp

         DO i = 1, ms_vib%mat_size
            DO j = 1, ms_vib%mat_size
               tmp_b(:, i) = tmp_b(:, i)+approx_H(j, i)*ms_vib%b_mat(:, j)/mass(:)
            END DO
            tmp_b(:, i) = tmp_b(:, i)/SQRT(DOT_PRODUCT(tmp_b(:, i), tmp_b(:, i)))
         END DO
         tmp = 0._dp
         DO i = 1, ms_vib%mat_size
            DO j = 1, SIZE(ms_vib%inv_atoms)
               DO k = 1, 3
                  jj = (ms_vib%inv_atoms(j)-1)*3+k
                  tmp(i) = tmp(i)+SQRT(tmp_b(jj, i)**2)
               END DO
            END DO
            IF (.NOT. ASSOCIATED(ms_vib%inv_range)) THEN
               IF ((SIGN(1._dp, eigenval(i))*SQRT(ABS(eigenval(i))*massunit)*vibfac) .LE. 400._dp) tmp(i) = 0._dp
            ELSE
               IF ((SIGN(1._dp, eigenval(i))*SQRT(ABS(eigenval(i))*massunit)*vibfac) .LE. ms_vib%inv_range(1)) tmp(i) = 0._dp
               IF ((SIGN(1._dp, eigenval(i))*SQRT(ABS(eigenval(i))*massunit)*vibfac) .GE. ms_vib%inv_range(2)) tmp(i) = 0._dp
            END IF
         END DO
         tmp(:) = -tmp(:)
         CALL sort(tmp, (ms_vib%mat_size), ind)
         residuum(:, :) = 0._dp

         DO j = 1, nrep
            DO i = 1, ms_vib%mat_size
               residuum(:, j) = residuum(:, j)+approx_H(i, ind(j))*(ms_vib%s_mat(:, i)-eigenval(ind(j))*ms_vib%b_mat(:, i))
            END DO
         END DO
         DEALLOCATE (tmp_b)
      END SELECT

      DO j = 1, nrep
         DO i = 1, ms_vib%mat_size
            residuum(:, j) = residuum(:, j)-DOT_PRODUCT(residuum(:, j), ms_vib%b_mat(:, i))*ms_vib%b_mat(:, i)
         END DO
      END DO
      IF (PRESENT(criteria)) THEN
         DO i = 1, nrep
            criteria(1, i) = MAXVAL((residuum(:, i)))
            criteria(2, i) = SQRT(DOT_PRODUCT(residuum(:, i), residuum(:, i)))
         END DO
      END IF

      DO i = 1, nrep
         norm = SQRT(DOT_PRODUCT(residuum(:, i), residuum(:, i)))
         residuum(:, i) = residuum(:, i)/norm
      END DO

      DO k = 1, 10
         DO j = 1, nrep
            DO i = 1, ms_vib%mat_size
               residuum(:, j) = residuum(:, j)-DOT_PRODUCT(residuum(:, j), ms_vib%b_mat(:, i))*ms_vib%b_mat(:, i)
               residuum(:, j) = residuum(:, j)/SQRT(DOT_PRODUCT(residuum(:, j), residuum(:, j)))
            END DO
            IF (nrep .GT. 1) THEN
               DO i = 1, nrep
                  IF (i .NE. j) THEN
                     residuum(:, j) = residuum(:, j)-DOT_PRODUCT(residuum(:, j), residuum(:, i))*residuum(:, i)
                     residuum(:, j) = residuum(:, j)/SQRT(DOT_PRODUCT(residuum(:, j), residuum(:, j)))
                  END IF
               END DO
            END IF
         END DO
      END DO
      ms_vib%b_vec = residuum
      DEALLOCATE (tmp)
   END SUBROUTINE select_vector

! **************************************************************************************************
!> \brief writes the output for a mode tracking calculation
!> \param iw ...
!> \param converged ...
!> \param freq ...
!> \param criter ...
!> \param ms_vib ...
!> \param input ...
!> \param nrep ...
!> \param approx_H ...
!> \param eigenval ...
!> \param calc_intens ...
!> \param intensities ...
!> \param logger ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE ms_out(iw, converged, freq, criter, ms_vib, input, nrep, &
                     approx_H, eigenval, calc_intens, intensities, logger)

      INTEGER                                            :: iw
      LOGICAL                                            :: converged
      REAL(KIND=dp), DIMENSION(:)                        :: freq
      REAL(KIND=dp), DIMENSION(:, :)                     :: criter
      TYPE(ms_vib_type)                                  :: ms_vib
      TYPE(section_vals_type), POINTER                   :: input
      INTEGER                                            :: nrep
      REAL(KIND=dp), DIMENSION(:, :)                     :: approx_H
      REAL(KIND=dp), DIMENSION(:)                        :: eigenval
      LOGICAL                                            :: calc_intens
      REAL(KIND=dp), DIMENSION(:), OPTIONAL              :: intensities
      TYPE(cp_logger_type), POINTER                      :: logger

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

      INTEGER                                            :: i, j, msunit, stat
      REAL(KIND=dp)                                      :: crit_a, crit_b
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: residuum
      TYPE(section_vals_type), POINTER                   :: ms_vib_section

      ms_vib_section => section_vals_get_subs_vals(input, &
                                                   "VIBRATIONAL_ANALYSIS%MODE_SELECTIVE")

      IF (converged) THEN
         IF (iw .GT. 0) THEN
            WRITE (iw, '(T2,A)') "MS| DAVIDSON ALGORITHM CONVERGED"
            DO i = 1, nrep
               WRITE (iw, '(T2,"MS| TRACKED FREQUENCY (",I0,") IS:",F12.6,3X,A)') i, freq(i), 'cm-1'
            END DO
            ALLOCATE (residuum(SIZE(ms_vib%b_mat, 1)))
            WRITE (iw, '( /, 1X, 79("-") )')
            WRITE (iw, '( 25X, A)') 'FREQUENCY AND CONVERGENCE LIST'
            IF (PRESENT(intensities)) THEN
               WRITE (iw, '(3X,5(4X, A))') 'FREQUENCY', 'INTENSITY', 'MAXVAL CRITERIA', 'NORM CRITERIA', 'CONVERGENCE'
            ELSE
               WRITE (iw, '(3X,5(4X, A))') 'FREQUENCY', 'MAXVAL CRITERIA', 'NORM CRITERIA', 'CONVERGENCE'
            ENDIF
            DO i = 1, SIZE(ms_vib%b_mat, 2)
               residuum = 0._dp
               DO j = 1, SIZE(ms_vib%b_mat, 2)
                  residuum(:) = residuum(:)+approx_H(j, i)*(ms_vib%s_mat(:, j)-eigenval(i)*ms_vib%b_mat(:, j))
               END DO
               DO j = 1, ms_vib%mat_size
                  residuum(:) = residuum(:)-DOT_PRODUCT(residuum(:), ms_vib%b_mat(:, j))*ms_vib%b_mat(:, j)
               END DO
               crit_a = MAXVAL(residuum(:))
               crit_b = SQRT(DOT_PRODUCT(residuum, residuum))
               IF (PRESENT(intensities)) THEN
                  IF (crit_a .LE. ms_vib%eps(1) .AND. crit_b .LE. ms_vib%eps(2)) THEN
                     IF (eigenval(i) .GT. ms_vib%low_freq) WRITE (iw, '(2X,A,2X,F9.3,1X,F12.6,3X,E12.3,7X,E12.3,11X,A)') &
                        'VIB|', eigenval(i), intensities(i), crit_a, crit_b, 'YES'
                  ELSE
                     IF (eigenval(i) .GT. ms_vib%low_freq) WRITE (iw, '(2X,A,2X,F9.3,1X,F12.6,3X,E12.3,7X,E12.3,11X,A)') &
                        'VIB|', eigenval(i), intensities(i), crit_a, crit_b, 'NO'
                  ENDIF
               ELSE
                  IF (crit_a .LE. ms_vib%eps(1) .AND. crit_b .LE. ms_vib%eps(2)) THEN
                     IF (eigenval(i) .GT. ms_vib%low_freq) WRITE (iw, '(2X,A,2X,F9.3,5X,E12.6,5X,E12.3,11X,A)') &
                        'VIB|', eigenval(i), crit_a, crit_b, 'YES'
                  ELSE
                     IF (eigenval(i) .GT. ms_vib%low_freq) WRITE (iw, '(2X,A,2X,F9.3,5X,E12.6,5X,E12.3,11X,A)') &
                        'VIB|', eigenval(i), crit_a, crit_b, 'NO'
                  ENDIF
               END IF
            END DO
            DEALLOCATE (residuum)

            msunit = cp_print_key_unit_nr(logger, ms_vib_section, &
                                          "PRINT%MS_RESTART", extension=".bin", middle_name="MS_RESTART", &
                                          file_status="REPLACE", file_form="UNFORMATTED", &
                                          file_action="WRITE")

            IF (msunit > 0) THEN
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%mat_size
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%b_mat
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%s_mat
               IF (calc_intens) WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%dip_deriv
            END IF

            CALL cp_print_key_finished_output(msunit, logger, ms_vib_section, &
                                              "PRINT%MS_RESTART")
         END IF
      ELSE
         IF (iw .GT. 0) THEN
            msunit = cp_print_key_unit_nr(logger, ms_vib_section, &
                                          "PRINT%MS_RESTART", extension=".bin", middle_name="MS_RESTART", &
                                          file_status="REPLACE", file_form="UNFORMATTED", &
                                          file_action="WRITE")

            IF (msunit > 0) THEN
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%mat_size
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%b_mat
               WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%s_mat
               IF (calc_intens) WRITE (UNIT=msunit, IOSTAT=stat) ms_vib%dip_deriv
            END IF

            CALL cp_print_key_finished_output(msunit, logger, ms_vib_section, &
                                              "PRINT%MS_RESTART")

            WRITE (iw, '(T2,A,3X,I6)') "MS| ITERATION STEP", ms_vib%mat_size/nrep
            DO i = 1, nrep
               IF (criter(1, i) .LE. 1E-7 .AND. (criter(2, i)) .LE. 1E-6) THEN
                  WRITE (iw, '(T2,A,3X,F12.6,A)') "MS| TRACKED MODE ", freq(i), "cm-1  IS  CONVERGED"
               ELSE
                  WRITE (iw, '(T2,A,3X,F12.6,A)') "MS| TRACKED MODE ", freq(i), "cm-1  NOT  CONVERGED"
               END IF
            END DO
         END IF
      END IF

   END SUBROUTINE ms_out

! **************************************************************************************************
!> \brief ...
!> \param ms_vib ...
!> \param approx_H ...
!> \param eigenval ...
!> \param residuum ...
!> \param nrep ...
!> \param ind ...
!> \author Florian Schiffmann 11.2007
! **************************************************************************************************
   SUBROUTINE get_vibs_in_range(ms_vib, approx_H, eigenval, residuum, nrep, ind)

      TYPE(ms_vib_type)                                  :: ms_vib
      REAL(KIND=dp), DIMENSION(:, :)                     :: approx_H
      REAL(KIND=dp), DIMENSION(:)                        :: eigenval
      REAL(KIND=dp), DIMENSION(:, :)                     :: residuum
      INTEGER                                            :: nrep
      INTEGER, DIMENSION(:)                              :: ind

      INTEGER                                            :: count1, count2, i, j
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: map2
      INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: map1
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: tmp, tmp1
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: tmp_resid
      REAL(KIND=dp), DIMENSION(2)                        :: myrange

      myrange(:) = (ms_vib%f_range(:)/(vibfac))**2/massunit
      count1 = 0
      count2 = 0
      residuum = 0.0_dp
      ms_vib%mat_size = SIZE(ms_vib%b_mat, 2)
      ALLOCATE (map1(SIZE(eigenval), 2))
      ALLOCATE (tmp(SIZE(eigenval)))
      DO i = 1, SIZE(eigenval)
         IF (ABS(eigenval(i)-myrange(1))+ABS(eigenval(i)-myrange(2)) .LE. &
             ABS(myrange(1)-myrange(2))+myrange(1)*0.001_dp) THEN
            count1 = count1+1
            map1(count1, 1) = i
         ELSE
            count2 = count2+1
            map1(count2, 2) = i
            tmp(count2) = MIN(ABS(eigenval(i)-myrange(1)), ABS(eigenval(i)-myrange(2)))
         END IF
      END DO

      IF (count1 .EQ. nrep) THEN
         DO j = 1, count1
            DO i = 1, ms_vib%mat_size
               residuum(:, j) = residuum(:, j)+approx_H(i, map1(j, 1))*(ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
               ind(j) = map1(j, 1)
            END DO
         END DO
      ELSE IF (count1 .GT. nrep) THEN
         ALLOCATE (tmp_resid(SIZE(ms_vib%b_mat, 1), count1))
         ALLOCATE (tmp1(count1))
         ALLOCATE (map2(count1))
         tmp_resid = 0._dp
         DO j = 1, count1
            DO i = 1, ms_vib%mat_size
               tmp_resid(:, j) = tmp_resid(:, j)+approx_H(i, map1(j, 1))* &
                                 (ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
            END DO
         END DO

         DO j = 1, count1
            DO i = 1, ms_vib%mat_size
               tmp_resid(:, j) = tmp_resid(:, j)-DOT_PRODUCT(tmp_resid(:, j), ms_vib%b_mat(:, i))*ms_vib%b_mat(:, i)
            END DO
            tmp(j) = MAXVAL(tmp_resid(:, j))
         END DO
         CALL sort(tmp, count1, map2)
         DO j = 1, nrep
            residuum(:, j) = tmp_resid(:, map2(count1+1-j))
            ind(j) = map1(map2(count1+1-j), 1)
         END DO
         DEALLOCATE (tmp_resid)
         DEALLOCATE (tmp1)
         DEALLOCATE (map2)
      ELSE IF (count1 .LT. nrep) THEN

         ALLOCATE (map2(count2))
         IF (count1 .NE. 0) THEN
            DO j = 1, count1
               DO i = 1, ms_vib%mat_size
                  residuum(:, j) = residuum(:, j)+approx_H(i, map1(j, 1))* &
                                   (ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
               END DO
               ind(j) = map1(j, 1)
            END DO
         END IF
         CALL sort(tmp, count2, map2)
         DO j = 1, nrep-count1
            DO i = 1, ms_vib%mat_size
               residuum(:, count1+j) = residuum(:, count1+j)+approx_H(i, map1(map2(j), 2)) &
                                       *(ms_vib%s_mat(:, i)-eigenval(map1(map2(j), 2))*ms_vib%b_mat(:, i))
            END DO
            ind(count1+j) = map1(map2(j), 2)
         END DO

         DEALLOCATE (map2)
      END IF

      DEALLOCATE (map1)
      DEALLOCATE (tmp)

   END SUBROUTINE get_vibs_in_range
END MODULE mode_selective
