!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief   Program to Map on grid the hills spawned during a metadynamics run
!> \author Teodoro Laino [tlaino] - 06.2009
!> \par History
!>     03.2006 created [tlaino]
!>     teodoro.laino .at. gmail.com
!>     11.2007 - tlaino (University of Zurich): Periodic COLVAR - cleaning.
!>
!> \par Note
!>     Please report any bug to the author
! **************************************************************************************************
PROGRAM graph

   USE cp_files,                        ONLY: close_file,&
                                              open_file
   USE graph_methods,                   ONLY: fes_compute_low,&
                                              fes_cube_write,&
                                              fes_min,&
                                              fes_only_write,&
                                              fes_path,&
                                              fes_write
   USE graph_utils,                     ONLY: get_val_res,&
                                              mep_input_data_type
   USE kinds,                           ONLY: default_string_length,&
                                              dp
   USE mathconstants,                   ONLY: pi
#include "../base/base_uses.f90"

   IMPLICIT NONE

   CHARACTER(LEN=80)                        :: file, out1, out2, out3, wq_char, &
                                               path_file, out3_stride
   CHARACTER(LEN=480)                       :: a, b
   CHARACTER(LEN=default_string_length)     :: active_label, per_label
   INTEGER                                  :: istat, coor, i, id, ip, &
                                               it, iw, ix, j, ncount, ndim, &
                                               ndw, nf, nfes, ngauss, nh, &
                                               nprd, nt, nt_p, nwr, p, q, &
                                               stat, unit_nr, unit_nr2
   INTEGER, POINTER                         :: i_map(:), idw(:), ind(:), &
                                               inds(:), iperd(:), iprd(:), &
                                               ngrid(:), nn(:, :), nn_max(:), &
                                               tmp(:)
   LOGICAL                                  :: fix, l_cp2k, l_cpmd, &
                                               l_dp, l_fes_int, l_fmin, &
                                               l_grid, l_math, l_orac, &
                                               l_pmin, lstride, l_popt, l_int, &
                                               l_cube
   REAL(KIND=dp)                            :: delta_s_glob, diff, dp2, dum, &
                                               eps_cut, sc, ss, x0w(3), &
                                               xfw(3)
   REAL(KIND=dp), POINTER :: delta_s(:, :), dp_cut(:), dp_grid(:), fes(:), &
                             gauss(:, :), ss0(:, :), tmpr(:), ww(:), x0(:), xf(:)
   TYPE(mep_input_data_type)                :: mep_input_data

   ! Initialize variables
   nprd = 0
   ndim = 1
   ndw = 1
   nt_p = 9999999
   eps_cut = 1e-6
   file = 'HILLS'
   out1 = 'fes.dat'
   out2 = 'fes_int.dat'
   fix = .FALSE.
   l_fes_int = .FALSE.
   lstride = .FALSE.
   l_grid = .FALSE.
   l_dp = .FALSE.
   l_orac = .FALSE.
   l_cp2k = .FALSE.
   l_cpmd = .FALSE.
   l_math = .FALSE.
   l_cube = .FALSE.
   l_fmin = .FALSE.
   l_pmin = .FALSE.
   l_popt = .FALSE.
   l_int = .FALSE.
   iw = 6

   IF (COMMAND_ARGUMENT_COUNT() == 0) THEN
      WRITE (iw, *) 'USAGE:'
      WRITE (iw, *) 'graf  '
      WRITE (iw, *) '[-ngrid  50 .. ..]   (Mesh dimension. Default :: 100)'
      WRITE (iw, *) '[-dp   0.05 .. ..]   (Alternative to -ngrid, allows the specification of the mesh dx)'
      WRITE (iw, *) '[-ndim  3        ]   (Number of collective variables NCV)'
      WRITE (iw, *) '[-ndw  1 3  ..   ]   (CVs for the free energy surface)'
      WRITE (iw, *) '[-periodic 2 3 ..]   (CVs with periodic boundary conditions (-pi,pi] )'
      WRITE (iw, *) '[-stride 10      ]   (How often the FES is written)'
      WRITE (iw, *) '[-fix   1.1 .. ..]   (Define the region for the FES)'
      WRITE (iw, *) '                     (If omitted this is automatically calculated)'
      WRITE (iw, *) '[-cutoff 2.      ]   (The hills are cutoffed at 2)'
      WRITE (iw, *) '[-file   filename]'
      WRITE (iw, *) '[-out    filename]'
      WRITE (iw, *) '[-integrated_fes]    (When projecting the FES print the integrated value, '
      WRITE (iw, *) '                      rather then the minimum value (minimum value is default))'
      WRITE (iw, *) '[-orac]              (If energies are written in orac intern units)'
      WRITE (iw, *) '[-cp2k]              (Specify if a CP2K restart file is provided)'
      WRITE (iw, *) '[-cpmd]              (Specify if CPMD colvar_mtd and parvar_mtd are provided)'
      WRITE (iw, *) '                     (With CPMD you do not need to specify -file, parvar_mtd and'
      WRITE (iw, *) '                      colvar_mtd are expected to be present in the working directory)'
      WRITE (iw, *) '[-mathlab]           (File storing FES in Mathlab format. Default format Gnuplot)'
      WRITE (iw, *) '[-cube]              (File storing FES in GAUSSIAN CUBE format. Default format Gnuplot)'
      WRITE (iw, *) '[-find-minima]       (Tries to finds all minima in the computed FES)'
      WRITE (iw, *) '[-find-path]         (Finds MEP between all minima (found) in the computed FES)'
      WRITE (iw, *) '[-point-a]           (Specifies point (a) when using -find-path option)'
      WRITE (iw, *) '[-point-b]           (Specifies point (b) when using -find-path option)'
      WRITE (iw, *) '[-opt-path filename] (Optimize initial MEP of mep-nreplica points in the same format as mep.data)'
      WRITE (iw, *) '[-mep-kb]            (Specifies the value of the force constant for the MEP: default 0.1_dp)'
      WRITE (iw, *) '[-mep-nreplica]      (Specifies the number of replica points used in the MEP: default 8)'
      WRITE (iw, *) '[-mep-iter]          (Specifies the maximum number of iterations used in the MEP: default 10000)'
      WRITE (iw, *) ''
      WRITE (iw, *) 'DEFAULT OUTPUT: fes.dat'
      WRITE (iw, *) ''
      CPABORT("Please provide arguments to run FES!")
   END IF

   DO i = 1, COMMAND_ARGUMENT_COUNT()
      CALL GET_COMMAND_ARGUMENT(i, wq_char, status=istat)
      CPASSERT(istat == 0)

      IF (INDEX(wq_char, '-file') .NE. 0) THEN
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) file
      END IF

      IF (INDEX(wq_char, '-out') .NE. 0) THEN
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) out1
         ! we read only 1 filename. If none is specified we differentiate between fes.dat and fes_int.dat
         ! otherwise we use the one provided by the user
         out2 = out1
      END IF

      IF (INDEX(wq_char, '-ndim') .NE. 0) THEN
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) ndim
      END IF

      IF (INDEX(wq_char, '-stride') .NE. 0) THEN
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) nt_p
         lstride = .TRUE.
      END IF

      IF (INDEX(wq_char, '-cutoff') .NE. 0) THEN
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) eps_cut
      END IF

      IF (INDEX(wq_char, '-integrated_fes') .NE. 0) THEN
         l_fes_int = .TRUE.
      END IF

      IF (INDEX(wq_char, '-orac') .NE. 0) THEN
         l_orac = .TRUE.
      END IF

      IF (INDEX(wq_char, '-cp2k') .NE. 0) THEN
         l_cp2k = .TRUE.
      END IF

      IF (INDEX(wq_char, '-cpmd') .NE. 0) THEN
         l_cpmd = .TRUE.
      END IF

      IF (INDEX(wq_char, '-find-minima') .NE. 0) THEN
         l_fmin = .TRUE.
      END IF

      IF (INDEX(wq_char, '-find-path') .NE. 0) THEN
         l_pmin = .TRUE.
      END IF

      IF (INDEX(wq_char, '-mathlab') .NE. 0) THEN
         l_math = .TRUE.
      END IF

      IF (INDEX(wq_char, '-cube') .NE. 0) THEN
         l_cube = .TRUE.
      END IF

      IF (INDEX(wq_char, '-opt-path') .NE. 0) THEN
         l_popt = .TRUE.
         CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
         CPASSERT(istat == 0)
         READ (wq_char, *) path_file
      END IF

   END DO
   IF (COUNT((/l_orac, l_cp2k, l_cpmd/)) /= 1) &
      CPABORT("Error! You've to specify either ORAC, CP2K or CPMD!")

   ! For CPMD move filename to colvar_mtd
   IF (l_cpmd) THEN
      file = "colvar_mtd"
   END IF

   ! Initializing random numbers
   CALL RANDOM_SEED()
   CALL RANDOM_NUMBER(dum)

   ! Basic Allocation
   ndw = ndim
   ALLOCATE (ngrid(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (dp_grid(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (idw(ndw), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (iperd(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (iprd(nprd), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   DO i = 1, ndim
      idw(i) = i
      iperd(i) = 0
   END DO

   DO i = 1, COMMAND_ARGUMENT_COUNT()
      CALL GET_COMMAND_ARGUMENT(i, wq_char, status=istat)
      CPASSERT(istat == 0)

      IF (INDEX(wq_char, '-ndw') .NE. 0) THEN
         DEALLOCATE (idw)

         ndw = 0
         ndw_loop: DO ix = i + 1, COMMAND_ARGUMENT_COUNT()
            CALL GET_COMMAND_ARGUMENT(ix, wq_char, status=istat)
            CPASSERT(istat == 0)
            IF (INDEX(wq_char, '-') .EQ. 0) THEN
               ndw = ndw + 1
            ELSE
               EXIT ndw_loop
            END IF
         END DO ndw_loop

         ALLOCATE (idw(ndw), stat=stat)
         IF (stat /= 0) CPABORT("Allocation Error")

         DO id = 1, ndw
            CALL GET_COMMAND_ARGUMENT(i + id, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) idw(id)
         END DO
      END IF

      IF (INDEX(wq_char, '-periodic') .NE. 0) THEN
         nprd = 0
         nprd_loop: DO ix = i + 1, COMMAND_ARGUMENT_COUNT()
            CALL GET_COMMAND_ARGUMENT(ix, wq_char, status=istat)
            CPASSERT(istat == 0)
            IF (INDEX(wq_char, '-') .EQ. 0) THEN
               nprd = nprd + 1
            ELSE
               EXIT nprd_loop
            END IF
         END DO nprd_loop

         DEALLOCATE (iprd)
         ALLOCATE (iprd(nprd), stat=stat)
         IF (stat /= 0) CPABORT("Allocation Error")

         DO id = 1, nprd
            CALL GET_COMMAND_ARGUMENT(i + id, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) iprd(id)
         END DO
      END IF

      IF (INDEX(wq_char, '-ngrid') .NE. 0) THEN
         DO ix = 1, ndim
            CALL GET_COMMAND_ARGUMENT(i + ix, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) ngrid(ix)
            l_grid = .TRUE.
         END DO
      END IF

      IF (INDEX(wq_char, '-dp') .NE. 0) THEN
         l_dp = .TRUE.
         l_grid = .FALSE.
         DO ix = 1, ndim
            CALL GET_COMMAND_ARGUMENT(i + ix, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) dp_grid(ix)
         END DO
      END IF

      IF (INDEX(wq_char, '-fix') .NE. 0) THEN
         fix = .TRUE.
         DO id = 1, ndw
            CALL GET_COMMAND_ARGUMENT(i + 2*(id - 1) + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) x0w(id)
            CALL GET_COMMAND_ARGUMENT(i + 2*(id - 1) + 2, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) xfw(id)
         END DO
      END IF
   END DO

   IF (l_pmin) THEN
      ALLOCATE (mep_input_data%minima(ndw, 2))
      mep_input_data%minima = HUGE(0.0_dp)
      mep_input_data%max_iter = 10000
      mep_input_data%kb = 0.1_dp
      mep_input_data%nreplica = 8
      ! Read for starting point (a) and (b)
      DO i = 1, COMMAND_ARGUMENT_COUNT()
         CALL GET_COMMAND_ARGUMENT(i, wq_char, status=istat)
         CPASSERT(istat == 0)

         IF (INDEX(wq_char, '-point-a') .NE. 0) THEN
            DO id = 1, ndw
               CALL GET_COMMAND_ARGUMENT(i + id, wq_char, status=istat)
               CPASSERT(istat == 0)
               READ (wq_char, *) mep_input_data%minima(id, 1)
            END DO
         END IF

         IF (INDEX(wq_char, '-point-b') .NE. 0) THEN
            DO id = 1, ndw
               CALL GET_COMMAND_ARGUMENT(i + id, wq_char, status=istat)
               CPASSERT(istat == 0)
               READ (wq_char, *) mep_input_data%minima(id, 2)
            END DO
         END IF

         IF (INDEX(wq_char, '-mep-iter') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%max_iter
         END IF

         IF (INDEX(wq_char, '-mep-kb') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%kb
         END IF

         IF (INDEX(wq_char, '-mep-nreplica') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%nreplica
         END IF

      END DO
      IF (ANY(mep_input_data%minima == HUGE(0.0_dp))) &
         CPABORT("-find-path requires the specification of -point-a and -point-b !")
   ELSE
      ALLOCATE (mep_input_data%minima(0, 0))
   END IF

! Read parameters for Path_optimization
   IF (l_popt) THEN
      mep_input_data%nreplica = 0
      mep_input_data%max_iter = 10000
      mep_input_data%kb = 0.1_dp

      DO i = 1, COMMAND_ARGUMENT_COUNT()
         CALL GET_COMMAND_ARGUMENT(i, wq_char, status=istat)
         CPASSERT(istat == 0)

         IF (INDEX(wq_char, '-mep-kb') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%kb
         END IF

         IF (INDEX(wq_char, '-mep-iter') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%max_iter
         END IF

         IF (INDEX(wq_char, '-mep-nreplica') .NE. 0) THEN
            CALL GET_COMMAND_ARGUMENT(i + 1, wq_char, status=istat)
            CPASSERT(istat == 0)
            READ (wq_char, *) mep_input_data%nreplica
         END IF
      END DO

      ALLOCATE (mep_input_data%minima(ndw, mep_input_data%nreplica))

      CALL open_file(unit_number=unit_nr, file_name=path_file, file_status="OLD")
      DO id = 1, mep_input_data%nreplica
         READ (unit_nr, *) j, mep_input_data%minima(:, id)
      END DO
      CALL close_file(unit_nr)

      DO id = 1, mep_input_data%nreplica
         WRITE (*, *) mep_input_data%minima(:, id)
      END DO
   END IF

   !  Defines the order of the collectiv var.: first the "wanted" ones, then the others
   ALLOCATE (i_map(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   i_map = 0

   DO id = 1, ndw
      i_map(idw(id)) = id
   END DO
   ix = ndw
   DO id = 1, ndim
      IF (i_map(id) == 0) THEN
         ix = ix + 1
         i_map(id) = ix
      END IF
   END DO

   ! Revert the order so we can perform averages (when projecting FES) more
   ! efficiently
   i_map = ndim - i_map + 1

   ! Tag the periodic COLVAR according the new internal order
   DO id = 1, nprd
      iperd(i_map(iprd(id))) = 1
   END DO

   ! Grid size
   IF (l_grid) THEN
      ALLOCATE (tmp(ndim), stat=stat)
      IF (stat /= 0) CPABORT("Allocation Error")
      tmp = ngrid
      DO i = 1, ndim
         ngrid(i_map(i)) = tmp(i)
      END DO
      DEALLOCATE (tmp)
   ELSE
      ngrid = 100
   END IF

   WRITE (iw, '(/,70("*"))')
   WRITE (iw, '("FES|",T7,A,/)') "Parsing file:   <"//TRIM(file)//">"

   CALL open_file(unit_number=unit_nr, file_name=file, file_status="OLD")
   IF (l_cp2k) THEN
      CALL get_val_res(unit=unit_nr, section="&METADYN", keyword="NHILLS_START_VAL", i_val=nt)
      ! These sections may not necessarily be present.. if not the values will be HUGE and negative..
      ! If sc>0 but p and q are not defined, it fails miserably
      CALL get_val_res(unit=unit_nr, section="&METADYN", keyword="HILL_TAIL_CUTOFF", r_val=sc)
      CALL get_val_res(unit=unit_nr, section="&METADYN", keyword="P_EXPONENT", i_val=p)
      CALL get_val_res(unit=unit_nr, section="&METADYN", keyword="Q_EXPONENT", i_val=q)
   ELSE IF (l_orac .OR. l_cpmd) THEN
      nt = 0
      DO WHILE (.TRUE.)
         READ (unit_nr, *, END=100, ERR=100) dum
         nt = nt + 1
      END DO
100   REWIND (unit_nr)
   END IF

   ALLOCATE (x0(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (xf(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (ss0(ndim, nt), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (delta_s(ndim, nt), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (ww(nt), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (ind(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (inds(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (nn(ndim, nt), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (nn_max(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")
   ALLOCATE (dp_cut(ndim), stat=stat)
   IF (stat /= 0) CPABORT("Allocation Error")

   IF (l_cp2k) THEN
      CALL get_val_res(unit=unit_nr, section="&METADYN", subsection="&SPAWNED_HILLS_POS")
      DO i = 1, nt
         READ (unit_nr, '(A120)') a
         DO WHILE (a(LEN_TRIM(a):LEN_TRIM(a)) == '\\')
            READ (unit_nr, '(A120)') b
            a = a(1:LEN_TRIM(a) - 1)//b(1:LEN_TRIM(b))
         END DO
         READ (a, *) (ss0(i_map(id), i), id=1, ndim)
      END DO
      CALL get_val_res(unit=unit_nr, section="&METADYN", subsection="&SPAWNED_HILLS_SCALE")
      DO i = 1, nt
         READ (unit_nr, '(A120)') a
         DO WHILE (a(LEN_TRIM(a):LEN_TRIM(a)) == '\\')
            READ (unit_nr, '(A120)') b
            a = a(1:LEN_TRIM(a) - 1)//b(1:LEN_TRIM(b))
         END DO
         READ (a, *) (delta_s(i_map(id), i), id=1, ndim)
      END DO
      CALL get_val_res(unit=unit_nr, section="&METADYN", subsection="&SPAWNED_HILLS_HEIGHT")
      DO i = 1, nt
         READ (unit_nr, *) ww(i)
      END DO
   ELSE IF (l_orac) THEN
      DO i = 1, nt
         READ (unit_nr, *) dum, (ss0(i_map(id), i), id=1, ndim), (delta_s(i_map(id), i), id=1, ndim), ww(i)
      END DO
   ELSE IF (l_cpmd) THEN
      CALL open_file(unit_number=unit_nr2, file_name="parvar_mtd", file_status="OLD")
      DO i = 1, nt
         READ (unit_nr, *) dum, (ss0(i_map(id), i), id=1, ndim), (delta_s(id, i), id=1, ndim)
         READ (unit_nr2, *) dum, dum, delta_s_glob, ww(i)
         delta_s(1:ndim, i) = delta_s_glob*delta_s(1:ndim, i)
      END DO
      CALL close_file(unit_nr2)
   END IF
   CALL close_file(unit_nr)

   ! ORAC conversion factor
   IF (l_orac) ww = ww*10000._dp/4.187_dp

   ! Setting up the limit of definitions for the several colvars
   DO id = 1, ndim
      x0(id) = HUGE(1.0_dp)
      xf(id) = -HUGE(1.0_dp)
   END DO
   IF (fix) THEN
      DO it = 1, nt
         DO id = 1, ndim - ndw
            x0(id) = MIN(x0(id), ss0(id, it) - 3.*delta_s(id, it))
            xf(id) = MAX(xf(id), ss0(id, it) + 3.*delta_s(id, it))
         END DO
      END DO
      it = 0
      DO id = ndim, ndim - ndw + 1, -1
         it = it + 1
         x0(id) = x0w(it)
         xf(id) = xfw(it)
      END DO
   ELSE
      DO it = 1, nt
         DO id = ndim, 1, -1
            IF (iperd(id) == 1) THEN
               x0(id) = -pi
               xf(id) = pi
            ELSE
               x0(id) = MIN(x0(id), ss0(id, it) - 3.*delta_s(id, it))
               xf(id) = MAX(xf(id), ss0(id, it) + 3.*delta_s(id, it))
            END IF
         END DO
      END DO
   END IF

   IF (l_dp) THEN
      ALLOCATE (tmpr(ndim))
      tmpr = dp_grid
      DO i = 1, ndim
         dp_grid(i_map(i)) = tmpr(i)
      END DO
      DEALLOCATE (tmpr)
      ngrid = INT((xf - x0)/dp_grid) + 1
   ELSE
      dp_grid = (xf - x0)/REAL(ngrid - 1, KIND=dp)
   END IF

   WRITE (iw, '(70("*"))')
   WRITE (iw, '("FES|",T7,A,/)') "Parameters for FES:"
   WRITE (iw, '("FES|",T7,A15,5x,i7)') "NDIM         ::", ndim
   WRITE (iw, '("FES|",T7,A15,5x,i7)') "NWD          ::", ndw
   WRITE (iw, '("FES|",T7,A15,5x,i7)') "HILLS        ::", nt
   it = 0
   DO i = ndim, 1, -1
      it = it + 1
      per_label = ""
      active_label = "(NO MAPPED)"
      IF (iperd(i) /= 0) per_label = "(PERIODIC)"
      IF (it <= ndw) active_label = "(   MAPPED)"
      j = MINLOC((i_map - i)**2, 1)
      WRITE (iw, '("FES|",T7,"COLVAR # ",i3," ::",5x,"(",f7.3," ,",f7.3,")",T48,A,T60,A)') &
         j, x0(i), xf(i), TRIM(per_label), TRIM(active_label)
   END DO
   WRITE (iw, '("FES|",T7,a15,5x,7i7)') "NGRID        ::", (ngrid(id), id=ndim, ndim - ndw + 1, -1)
   WRITE (iw, '("FES|",T7,a15,5x,5f7.3)') "DX           ::", (dp_grid(id), id=ndim, ndim - ndw + 1, -1)
   WRITE (iw, '("FES|",T7,a15,5x,g10.5)') "CUTOFF       ::", eps_cut
   WRITE (iw, '(70("*"),/)')

   nn_max = 0
   DO i = 1, nt
      dp_cut = SQRT(LOG(ABS(ww(i))/eps_cut))*2.0_dp*delta_s(:, i)
      nn(:, i) = INT(dp_cut/dp_grid)
      ww(i) = ww(i)**(1.0_dp/REAL(ndim, KIND=dp))
   END DO

   nn_max = MAXVAL(nn, DIM=2)
   ngauss = MAXVAL(nn_max)*2 + 1
   nfes = PRODUCT(ngrid)

   ALLOCATE (gauss(-MAXVAL(nn_max):MAXVAL(nn_max), ndim))
   ALLOCATE (fes(nfes))
   fes = 0.0_dp

   nh = 1
   nf = MIN(nh + nt_p - 1, nt)

   IF (lstride) THEN
      nwr = nt_p
   ELSE
      nwr = INT(nt/10) + 1
   END IF

   ncount = 0
   WRITE (iw, '(/,"FES|",T7,A)') "Computing Free Energy Surface"

   Stride: DO WHILE (nh <= nt)
      Hills: DO it = nh, nf
         ind = INT((ss0(:, it) - x0)/dp_grid) + 1
         gauss = 0.0_dp

         DO i = 1, ndim
            coor = ind(i) - nn(i, it) - 1
            ss = x0(i) + coor*dp_grid(i) - dp_grid(i)
            DO ip = -nn(i, it), nn(i, it)
               coor = coor + 1
               ss = ss + dp_grid(i)
               IF (iperd(i) == 0) THEN
                  IF (coor .GT. ngrid(i)) CYCLE
                  IF (coor .LT. 1) CYCLE
               END IF
               diff = ss - ss0(i, it)
               dp2 = (diff/delta_s(i, it))**2
               gauss(ip, i) = ww(it)*EXP(-0.5_dp*dp2)
               IF (sc > 0.0_dp .AND. p > 0.0_dp .AND. q > 0.0_dp .AND. q > p) THEN
                  gauss(ip, i) = gauss(ip, i)*(1 - (diff/sc*delta_s(i, it))**p)/(1 - (diff/sc*delta_s(i, it))**q)
               END IF
            END DO
         END DO
         inds = ind
         CALL fes_compute_low(ndim, nn(:, it), fes, gauss, ind, inds, nfes, ndim, ngauss, ngrid, iperd)

         IF (.NOT. lstride .AND. MOD(it, nwr) == 0) THEN
            WRITE (iw, '("FES|",T7,a,i4,a2)') "Mapping Gaussians ::", INT(10*ANINT(10.*it/nt)), " %"
         ELSEIF (.NOT. lstride .AND. it == nt) THEN
            WRITE (iw, '("FES|",T7,a,i4,a2)') "Mapping Gaussians ::", INT(10*ANINT(10.*it/nt)), " %"
         END IF
      END DO Hills

      IF (lstride) THEN
         ncount = ncount + 1
         WRITE (iw, '("FES|",T7,a13,i5," |-| Gaussians from ",i6," to",i6)') "Done frame ::", ncount, nh, nf
         IF (l_fes_int) THEN
            out3 = out2//"."
         ELSE
            out3 = out1//"."
         END IF

         IF (ncount < 10) THEN
            WRITE (out3_stride, '(A,i1)') TRIM(out3), ncount
         ELSEIF (ncount < 100) THEN
            WRITE (out3_stride, '(A,i2)') TRIM(out3), ncount
         ELSE
            WRITE (out3_stride, '(A,i3)') TRIM(out3), ncount
         END IF
       CALL open_file(unit_number=unit_nr, file_name=out3_stride, file_action="WRITE", file_status="UNKNOWN", file_form="FORMATTED")
         ind = 1
         CALL fes_only_write(ndim, fes, ind, ndim, ngrid, dp_grid, ndw, l_fes_int, unit_nr)
         CALL close_file(unit_nr)
      END IF

      nh = nh + nt_p
      nf = MIN(nh + nt_p - 1, nt)
   END DO Stride
   DEALLOCATE (gauss)

   IF (l_fes_int) THEN
      out3 = out2
   ELSE
      out3 = out1
   END IF

   WRITE (iw, '("FES|",T7,A)') "Dumping FES structure in file: < "//TRIM(out3)//" >"
   CALL open_file(unit_number=unit_nr, file_name=out3, file_action="WRITE", file_status="UNKNOWN", file_form="FORMATTED")
   IF (l_cube) THEN
      ind = 1
      CALL fes_cube_write(ndim, fes, ind, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, file)
   ELSE
      ix = 0
      IF (l_math) WRITE (unit_nr, '(10g12.5)') (ngrid(id), id=ndim, ndim - ndw + 1, -1), ix
      ind = 1
      CALL fes_write(unit_nr, ndim, fes, ind, ndim, ngrid, dp_grid, x0, ndw, l_fes_int)
   END IF
   CALL close_file(unit_nr)

   ! If requested find minima
   IF (l_fmin) CALL fes_min(fes, ndim, iperd, ngrid, dp_grid, x0, ndw)

   ! If requested find  or opt path
   IF ((l_pmin) .AND. (l_popt)) CPABORT("USE EITHER -find-path OR -opt-path")
   IF (l_pmin) l_int = .TRUE.
   IF (l_popt) l_int = .FALSE.

   IF ((l_pmin) .OR. (l_popt)) CALL fes_path(fes, ndim, ngrid, dp_grid, iperd, x0, ndw, mep_input_data, l_int)

   ! Free memory
   DEALLOCATE (ngrid)
   DEALLOCATE (dp_grid)
   DEALLOCATE (idw)
   DEALLOCATE (iperd)
   DEALLOCATE (x0)
   DEALLOCATE (xf)
   DEALLOCATE (ss0)
   DEALLOCATE (delta_s)
   DEALLOCATE (ww)
   DEALLOCATE (ind)
   DEALLOCATE (inds)
   DEALLOCATE (nn)
   DEALLOCATE (nn_max)
   DEALLOCATE (dp_cut)
   DEALLOCATE (i_map)
   DEALLOCATE (fes)
   DEALLOCATE (iprd)
   DEALLOCATE (mep_input_data%minima)

   ! Terminate FES
   WRITE (iw, '(/,A,/)') "FES| NORMAL FES TERMINATION."

END PROGRAM graph
