!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2018  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
MODULE constraint
   USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                              get_atomic_kind
   USE cell_types,                      ONLY: cell_type
   USE colvar_types,                    ONLY: colvar_counters
   USE constraint_3x3,                  ONLY: rattle_3x3_ext,&
                                              rattle_3x3_int,&
                                              rattle_roll_3x3_ext,&
                                              rattle_roll_3x3_int,&
                                              shake_3x3_ext,&
                                              shake_3x3_int,&
                                              shake_roll_3x3_ext,&
                                              shake_roll_3x3_int
   USE constraint_4x6,                  ONLY: rattle_4x6_ext,&
                                              rattle_4x6_int,&
                                              rattle_roll_4x6_ext,&
                                              rattle_roll_4x6_int,&
                                              shake_4x6_ext,&
                                              shake_4x6_int,&
                                              shake_roll_4x6_ext,&
                                              shake_roll_4x6_int
   USE constraint_clv,                  ONLY: &
        rattle_colv_ext, rattle_colv_int, rattle_roll_colv_ext, rattle_roll_colv_int, &
        shake_colv_ext, shake_colv_int, shake_roll_colv_ext, shake_roll_colv_int, &
        shake_update_colv_ext, shake_update_colv_int
   USE constraint_util,                 ONLY: check_tol,&
                                              get_roll_matrix,&
                                              restore_temporary_set,&
                                              update_temporary_set
   USE constraint_vsite,                ONLY: shake_vsite_ext,&
                                              shake_vsite_int
   USE cp_log_handling,                 ONLY: cp_to_string
   USE cp_para_types,                   ONLY: cp_para_env_type
   USE distribution_1d_types,           ONLY: distribution_1d_type
   USE input_constants,                 ONLY: npt_f_ensemble,&
                                              npt_i_ensemble
   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                              section_vals_type
   USE kinds,                           ONLY: default_string_length,&
                                              dp
   USE memory_utilities,                ONLY: reallocate
   USE message_passing,                 ONLY: mp_sum
   USE molecule_kind_types,             ONLY: get_molecule_kind,&
                                              get_molecule_kind_set,&
                                              molecule_kind_type
   USE molecule_types,                  ONLY: global_constraint_type,&
                                              molecule_type
   USE particle_types,                  ONLY: particle_type
   USE simpar_types,                    ONLY: simpar_type
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE
   PUBLIC :: shake_control, &
             rattle_control, &
             shake_roll_control, &
             rattle_roll_control, &
             shake_update_targets

   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint'
   INTEGER, PARAMETER, PRIVATE :: Max_Shake_Iter = 1000

CONTAINS

! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param shake_tol ...
!> \param log_unit ...
!> \param lagrange_mult ...
!> \param dump_lm ...
!> \param cell ...
!> \param group ...
!> \param local_particles ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
   SUBROUTINE shake_control(gci, local_molecules, molecule_set, molecule_kind_set, &
                            particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, &
                            cell, group, local_particles)

      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      TYPE(particle_type), POINTER                       :: particle_set(:)
      REAL(KIND=dp), INTENT(INOUT)                       :: pos(:, :), vel(:, :)
      REAL(kind=dp), INTENT(in)                          :: dt, shake_tol
      INTEGER, INTENT(in)                                :: log_unit, lagrange_mult
      LOGICAL, INTENT(IN)                                :: dump_lm
      TYPE(cell_type), POINTER                           :: cell
      INTEGER, INTENT(in)                                :: group
      TYPE(distribution_1d_type), POINTER                :: local_particles

      CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_control', routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, i, ikind, imol, ishake_ext, &
                                                            ishake_int, k, n3x3con, n4x6con, &
                                                            nconstraint, nkind, nmol_per_kind, &
                                                            nvsitecon
      LOGICAL                                            :: do_ext_constraint
      REAL(KIND=dp)                                      :: int_max_sigma, mass, max_sigma
      REAL(KIND=dp), DIMENSION(SIZE(pos, 2))             :: imass
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule

      CALL timeset(routineN, handle)
      nkind = SIZE(molecule_kind_set)
      DO k = 1, SIZE(pos, 2)
         atomic_kind => particle_set(k)%atomic_kind
         CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
         imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
      END DO
      do_ext_constraint = (gci%ntot /= 0)
      ishake_ext = 0
      max_sigma = -1.0E+10_dp
      Shake_Inter_Loop: DO WHILE ((ABS(max_sigma) >= shake_tol) .AND. (ishake_ext <= Max_Shake_Iter))
         max_sigma = 0.0_dp
         ishake_ext = ishake_ext+1
         ! Intramolecular Constraints
         MOL: DO ikind = 1, nkind
            nmol_per_kind = local_molecules%n_el(ikind)
            DO imol = 1, nmol_per_kind
               i = local_molecules%list(ikind)%array(imol)
               molecule => molecule_set(i)
               molecule_kind => molecule%molecule_kind
               CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
                                      ng3x3=n3x3con, ng4x6=n4x6con, &
                                      nconstraint=nconstraint, nvsite=nvsitecon)
               IF (nconstraint == 0) CYCLE
               ishake_int = 0
               int_max_sigma = -1.0E+10_dp
               Shake_Intra_Loop: DO WHILE ((ABS(int_max_sigma) >= shake_tol) .AND. (ishake_int <= Max_Shake_Iter))
                  int_max_sigma = 0.0_dp
                  ishake_int = ishake_int+1
                  ! 3x3
                  IF (n3x3con /= 0) &
                     CALL shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake_int, &
                                        int_max_sigma)
                  ! 4x6
                  IF (n4x6con /= 0) &
                     CALL shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake_int, &
                                        int_max_sigma)
                  ! Collective Variables
                  IF (ncolv%ntot /= 0) &
                     CALL shake_colv_int(molecule, particle_set, pos, vel, dt, ishake_int, &
                                         cell, imass, int_max_sigma)
               END DO Shake_Intra_Loop
               max_sigma = MAX(max_sigma, int_max_sigma)
               CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
               ! Virtual Site
               IF (nvsitecon /= 0) &
                  CALL shake_vsite_int(molecule, pos)
            END DO
         END DO MOL
         ! Intermolecular constraints
         IF (do_ext_constraint) THEN
            CALL update_temporary_set(group, pos=pos, vel=vel)
            ! 3x3
            IF (gci%ng3x3 /= 0) &
               CALL shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
                                  max_sigma)
            ! 4x6
            IF (gci%ng4x6 /= 0) &
               CALL shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
                                  max_sigma)
            ! Collective Variables
            IF (gci%ncolv%ntot /= 0) &
               CALL shake_colv_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
                                   cell, imass, max_sigma)
            ! Virtual Site
            IF (gci%nvsite /= 0) &
               CALL shake_vsite_ext(gci, pos)
            CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
         END IF
         CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
      END DO Shake_Inter_Loop
      CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
                              molecule_kind_set, group, "S")

      CALL timestop(handle)
   END SUBROUTINE shake_control

! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param rattle_tol ...
!> \param log_unit ...
!> \param lagrange_mult ...
!> \param dump_lm ...
!> \param cell ...
!> \param group ...
!> \param local_particles ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
   SUBROUTINE rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, &
                             particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, &
                             local_particles)

      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      TYPE(particle_type), POINTER                       :: particle_set(:)
      REAL(KIND=dp), INTENT(INOUT)                       :: vel(:, :)
      REAL(kind=dp), INTENT(in)                          :: dt, rattle_tol
      INTEGER, INTENT(in)                                :: log_unit, lagrange_mult
      LOGICAL, INTENT(IN)                                :: dump_lm
      TYPE(cell_type), POINTER                           :: cell
      INTEGER, INTENT(in)                                :: group
      TYPE(distribution_1d_type), POINTER                :: local_particles

      CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_control', routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, i, ikind, imol, irattle_ext, &
                                                            irattle_int, k, n3x3con, n4x6con, &
                                                            nconstraint, nkind, nmol_per_kind
      LOGICAL                                            :: do_ext_constraint
      REAL(KIND=dp)                                      :: int_max_sigma, mass, max_sigma
      REAL(KIND=dp), DIMENSION(SIZE(vel, 2))             :: imass
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule

      CALL timeset(routineN, handle)
      nkind = SIZE(molecule_kind_set)
      DO k = 1, SIZE(vel, 2)
         atomic_kind => particle_set(k)%atomic_kind
         CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
         imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
      END DO
      do_ext_constraint = (gci%ntot /= 0)
      irattle_ext = 0
      max_sigma = -1.0E+10_dp
      Rattle_Inter_Loop: DO WHILE (ABS(max_sigma) >= rattle_tol)
         max_sigma = 0.0_dp
         irattle_ext = irattle_ext+1
         ! Intramolecular Constraints
         MOL: DO ikind = 1, nkind
            nmol_per_kind = local_molecules%n_el(ikind)
            DO imol = 1, nmol_per_kind
               i = local_molecules%list(ikind)%array(imol)
               molecule => molecule_set(i)
               molecule_kind => molecule%molecule_kind
               CALL get_molecule_kind(molecule_kind, ncolv=ncolv, ng3x3=n3x3con, &
                                      ng4x6=n4x6con, nconstraint=nconstraint)
               IF (nconstraint == 0) CYCLE
               irattle_int = 0
               int_max_sigma = -1.0E+10_dp
               Rattle_Intra_Loop: DO WHILE (ABS(int_max_sigma) >= rattle_tol)
                  int_max_sigma = 0.0_dp
                  irattle_int = irattle_int+1
                  ! 3x3
                  IF (n3x3con /= 0) &
                     CALL rattle_3x3_int(molecule, particle_set, vel, dt)
                  ! 4x6
                  IF (n4x6con /= 0) &
                     CALL rattle_4x6_int(molecule, particle_set, vel, dt)
                  ! Collective Variables
                  IF (ncolv%ntot /= 0) &
                     CALL rattle_colv_int(molecule, particle_set, vel, dt, &
                                          irattle_int, cell, imass, int_max_sigma)
               END DO Rattle_Intra_Loop
               max_sigma = MAX(max_sigma, int_max_sigma)
               CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
            END DO
         END DO MOL
         ! Intermolecular Constraints
         IF (do_ext_constraint) THEN
            CALL update_temporary_set(group, vel=vel)
            ! 3x3
            IF (gci%ng3x3 /= 0) &
               CALL rattle_3x3_ext(gci, particle_set, vel, dt)
            ! 4x6
            IF (gci%ng4x6 /= 0) &
               CALL rattle_4x6_ext(gci, particle_set, vel, dt)
            ! Collective Variables
            IF (gci%ncolv%ntot /= 0) &
               CALL rattle_colv_ext(gci, particle_set, vel, dt, &
                                    irattle_ext, cell, imass, max_sigma)
            CALL restore_temporary_set(particle_set, local_particles, vel=vel)
         END IF
         CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
      END DO Rattle_Inter_Loop
      CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
                              molecule_kind_set, group, "R")
      CALL timestop(handle)

   END SUBROUTINE rattle_control

! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param simpar ...
!> \param roll_tol ...
!> \param iroll ...
!> \param vector_r ...
!> \param vector_v ...
!> \param group ...
!> \param u ...
!> \param cell ...
!> \param local_particles ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
   SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
                                 molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, &
                                 vector_r, vector_v, group, u, cell, local_particles)

      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      TYPE(particle_type), POINTER                       :: particle_set(:)
      REAL(KIND=dp), INTENT(INOUT)                       :: pos(:, :), vel(:, :)
      REAL(KIND=dp), INTENT(IN)                          :: dt
      TYPE(simpar_type), INTENT(IN)                      :: simpar
      REAL(KIND=dp), INTENT(OUT)                         :: roll_tol
      INTEGER, INTENT(INOUT)                             :: iroll
      REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: vector_r, vector_v
      INTEGER, INTENT(IN)                                :: group
      REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
         OPTIONAL                                        :: u
      TYPE(cell_type), POINTER                           :: cell
      TYPE(distribution_1d_type), POINTER                :: local_particles

      CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_roll_control', &
         routineP = moduleN//':'//routineN

      INTEGER :: handle, i, ikind, imol, ishake_ext, ishake_int, k, lagrange_mult, log_unit, &
         n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind, nvsitecon
      LOGICAL                                            :: do_ext_constraint, dump_lm
      REAL(KIND=dp)                                      :: int_max_sigma, mass, max_sigma, shake_tol
      REAL(KIND=dp), DIMENSION(3, 3)                     :: r_shake, v_shake
      REAL(KIND=dp), DIMENSION(SIZE(pos, 2))             :: imass
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule

      CALL timeset(routineN, handle)
      nkind = SIZE(molecule_kind_set)
      shake_tol = simpar%shake_tol
      log_unit = simpar%info_constraint
      lagrange_mult = simpar%lagrange_multipliers
      dump_lm = simpar%dump_lm
      ! setting up for roll
      IF (simpar%ensemble == npt_i_ensemble) THEN
         CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
      ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
         CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
      END IF
      DO k = 1, SIZE(pos, 2)
         atomic_kind => particle_set(k)%atomic_kind
         CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
         imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
      END DO
      do_ext_constraint = (gci%ntot /= 0)
      ishake_ext = 0
      max_sigma = -1.0E+10_dp
      Shake_Inter_Loop: DO WHILE (ABS(max_sigma) >= shake_tol)
         max_sigma = 0.0_dp
         ishake_ext = ishake_ext+1
         ! Intramolecular Constraints
         MOL: DO ikind = 1, nkind
            nmol_per_kind = local_molecules%n_el(ikind)
            DO imol = 1, nmol_per_kind
               i = local_molecules%list(ikind)%array(imol)
               molecule => molecule_set(i)
               molecule_kind => molecule%molecule_kind
               CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
                                      ng3x3=n3x3con, ng4x6=n4x6con, &
                                      nconstraint=nconstraint, nvsite=nvsitecon)
               IF (nconstraint == 0) CYCLE
               ishake_int = 0
               int_max_sigma = -1.0E+10_dp
               Shake_Roll_Intra_Loop: DO WHILE (ABS(int_max_sigma) >= shake_tol)
                  int_max_sigma = 0.0_dp
                  ishake_int = ishake_int+1
                  ! 3x3
                  IF (n3x3con /= 0) &
                     CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, &
                                             v_shake, dt, ishake_int, int_max_sigma)
                  ! 4x6
                  IF (n4x6con /= 0) &
                     CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, &
                                             dt, ishake_int, int_max_sigma)
                  ! Collective Variables
                  IF (ncolv%ntot /= 0) &
                     CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, &
                                              v_shake, dt, ishake_int, cell, imass, int_max_sigma)
               END DO Shake_Roll_Intra_Loop
               max_sigma = MAX(max_sigma, int_max_sigma)
               CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
               ! Virtual Site
               IF (nvsitecon /= 0) THEN
                  CPABORT("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
               END IF
            END DO
         END DO MOL
         ! Intermolecular constraints
         IF (do_ext_constraint) THEN
            CALL update_temporary_set(group, pos=pos, vel=vel)
            ! 3x3
            IF (gci%ng3x3 /= 0) &
               CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, &
                                       v_shake, dt, ishake_ext, max_sigma)
            ! 4x6
            IF (gci%ng4x6 /= 0) &
               CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, &
                                       dt, ishake_ext, max_sigma)
            ! Collective Variables
            IF (gci%ncolv%ntot /= 0) &
               CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, &
                                        v_shake, dt, ishake_ext, cell, imass, max_sigma)
            ! Virtual Site
            IF (gci%nvsite /= 0) &
               CPABORT("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
            CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
         END IF
         CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
      END DO Shake_Inter_Loop
      CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
                              molecule_kind_set, group, "S")
      CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
      CALL timestop(handle)

   END SUBROUTINE shake_roll_control

! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param simpar ...
!> \param vector ...
!> \param veps ...
!> \param roll_tol ...
!> \param iroll ...
!> \param para_env ...
!> \param u ...
!> \param cell ...
!> \param local_particles ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
   SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
                                  molecule_kind_set, particle_set, vel, dt, simpar, vector, &
                                  veps, roll_tol, iroll, para_env, u, cell, local_particles)

      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      TYPE(particle_type), POINTER                       :: particle_set(:)
      REAL(KIND=dp), INTENT(INOUT)                       :: vel(:, :)
      REAL(KIND=dp), INTENT(IN)                          :: dt
      TYPE(simpar_type), INTENT(IN)                      :: simpar
      REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: vector
      REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT)      :: veps
      REAL(KIND=dp), INTENT(OUT)                         :: roll_tol
      INTEGER, INTENT(INOUT)                             :: iroll
      TYPE(cp_para_env_type), INTENT(IN)                 :: para_env
      REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
         OPTIONAL                                        :: u
      TYPE(cell_type), POINTER                           :: cell
      TYPE(distribution_1d_type), POINTER                :: local_particles

      CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_roll_control', &
         routineP = moduleN//':'//routineN

      INTEGER :: handle, i, ikind, imol, irattle_ext, irattle_int, k, lagrange_mult, log_unit, &
         n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind
      LOGICAL                                            :: do_ext_constraint, dump_lm
      REAL(KIND=dp)                                      :: int_max_sigma, mass, max_sigma, &
                                                            rattle_tol
      REAL(KIND=dp), DIMENSION(3, 3)                     :: r_rattle
      REAL(KIND=dp), DIMENSION(SIZE(vel, 2))             :: imass
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule

      CALL timeset(routineN, handle)
      ! initialize locals
      nkind = SIZE(molecule_kind_set)
      rattle_tol = simpar%shake_tol
      log_unit = simpar%info_constraint
      lagrange_mult = simpar%lagrange_multipliers
      dump_lm = simpar%dump_lm
      ! setting up for roll
      IF (simpar%ensemble == npt_i_ensemble) THEN
         CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
      ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
         CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)
      END IF
      DO k = 1, SIZE(vel, 2)
         atomic_kind => particle_set(k)%atomic_kind
         CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
         imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
      END DO
      do_ext_constraint = (gci%ntot /= 0)
      irattle_ext = 0
      max_sigma = -1.0E+10_dp
      Rattle_Inter_Loop: DO WHILE (ABS(max_sigma) >= rattle_tol)
         max_sigma = 0.0_dp
         irattle_ext = irattle_ext+1
         ! Intramolecular Constraints
         MOL: DO ikind = 1, nkind
            nmol_per_kind = local_molecules%n_el(ikind)
            DO imol = 1, nmol_per_kind
               i = local_molecules%list(ikind)%array(imol)
               molecule => molecule_set(i)
               molecule_kind => molecule%molecule_kind
               CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
                                      ng3x3=n3x3con, ng4x6=n4x6con, &
                                      nconstraint=nconstraint)
               IF (nconstraint == 0) CYCLE
               int_max_sigma = -1.0E+10_dp
               irattle_int = 0
               Rattle_Roll_Intramolecular: DO WHILE (ABS(int_max_sigma) >= rattle_tol)
                  int_max_sigma = 0.0_dp
                  irattle_int = irattle_int+1
                  ! 3x3
                  IF (n3x3con /= 0) &
                     CALL rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, &
                                              veps)
                  ! 4x6
                  IF (n4x6con /= 0) &
                     CALL rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, &
                                              veps)
                  ! Collective Variables
                  IF (ncolv%ntot /= 0) &
                     CALL rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, &
                                               irattle_int, veps, cell, imass, int_max_sigma)
               END DO Rattle_Roll_Intramolecular
               max_sigma = MAX(max_sigma, int_max_sigma)
               CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
            END DO
         END DO MOL
         ! Intermolecular Constraints
         IF (do_ext_constraint) THEN
            CALL update_temporary_set(para_env%group, vel=vel)
            ! 3x3
            IF (gci%ng3x3 /= 0) &
               CALL rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, &
                                        veps)
            ! 4x6
            IF (gci%ng4x6 /= 0) &
               CALL rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, &
                                        veps)
            ! Collective Variables
            IF (gci%ncolv%ntot /= 0) &
               CALL rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, &
                                         irattle_ext, veps, cell, imass, max_sigma)
            CALL restore_temporary_set(particle_set, local_particles, vel=vel)
         END IF
         CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
      END DO Rattle_Inter_Loop
      CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
                              molecule_kind_set, para_env%group, "R")
      CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
      CALL timestop(handle)
   END SUBROUTINE rattle_roll_control

! **************************************************************************************************
!> \brief ...
!> \param dump_lm ...
!> \param log_unit ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param gci ...
!> \param molecule_kind_set ...
!> \param group ...
!> \param id_type ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers
! **************************************************************************************************
   SUBROUTINE dump_lagrange_mult(dump_lm, log_unit, local_molecules, molecule_set, gci, &
                                 molecule_kind_set, group, id_type)
      LOGICAL, INTENT(IN)                                :: dump_lm
      INTEGER, INTENT(IN)                                :: log_unit
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      INTEGER, INTENT(IN)                                :: group
      CHARACTER(LEN=1), INTENT(IN)                       :: id_type

      CHARACTER(LEN=*), PARAMETER :: routineN = 'dump_lagrange_mult', &
         routineP = moduleN//':'//routineN

      CHARACTER(LEN=default_string_length)               :: label
      INTEGER                                            :: handle, i, ikind, imol, j, my_index, &
                                                            n3x3con, n4x6con, nconstraint, nkind
      LOGICAL                                            :: do_ext_constraint, do_int_constraint
      REAL(KIND=dp), DIMENSION(:), POINTER               :: lagr
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule

      CALL timeset(routineN, handle)
      ! Total number of intramolecular constraints (distributed)
      CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
                                 nconstraint=nconstraint)
      do_int_constraint = (nconstraint > 0)
      do_ext_constraint = (gci%ntot > 0)
      IF (dump_lm .AND. (do_int_constraint .OR. do_ext_constraint)) THEN
         nkind = SIZE(molecule_kind_set)
         ALLOCATE (lagr(nconstraint))
         lagr = 0.0_dp
         ! Dump lagrange multipliers for Intramolecular Constraints
         my_index = 0
         IF (do_int_constraint) THEN
            MOL: DO ikind = 1, nkind
               molecule_kind => molecule_kind_set(ikind)
               CALL get_molecule_kind(molecule_kind, &
                                      ncolv=ncolv, &
                                      ng3x3=n3x3con, &
                                      ng4x6=n4x6con)
               DO imol = 1, molecule_kind%nmolecule
                  i = molecule_kind%molecule_list(imol)
                  IF (ANY(local_molecules%list(ikind)%array == i)) THEN
                     molecule => molecule_set(i)
                     ! Collective Variables
                     DO j = 1, ncolv%ntot
                        lagr(my_index+1) = molecule%lci%lcolv(j)%lambda
                        my_index = my_index+1
                     END DO
                     ! 3x3
                     DO j = 1, n3x3con
                        lagr(my_index+1:my_index+3) = molecule%lci%lg3x3(j)%lambda(:)
                        my_index = my_index+3
                     END DO
                     ! 4x6
                     DO j = 1, n4x6con
                        lagr(my_index+1:my_index+6) = molecule%lci%lg4x6(j)%lambda(:)
                        my_index = my_index+6
                     END DO
                  ELSE
                     my_index = my_index+ncolv%ntot+3*n3x3con+6*n4x6con
                  END IF
               END DO
            END DO MOL
            CALL mp_sum(lagr, group)
         END IF
         ! Intermolecular constraints
         IF (do_ext_constraint) THEN
            CALL reallocate(lagr, 1, SIZE(lagr)+gci%ntot)
            ! Collective Variables
            DO j = 1, gci%ncolv%ntot
               lagr(my_index+1) = gci%lcolv(j)%lambda
               my_index = my_index+1
            END DO
            ! 3x3
            DO j = 1, gci%ng3x3
               lagr(my_index+1:my_index+3) = gci%lg3x3(j)%lambda(:)
               my_index = my_index+3
            END DO
            ! 4x6
            DO j = 1, gci%ng4x6
               lagr(my_index+1:my_index+6) = gci%lg4x6(j)%lambda(:)
               my_index = my_index+6
            END DO
         END IF
         IF (log_unit > 0) THEN
            IF (id_type == "S") THEN
               label = "Shake  Lagrangian Multipliers:"
            ELSEIF (id_type == "R") THEN
               label = "Rattle Lagrangian Multipliers:"
            ELSE
               CPABORT("")
            END IF
            WRITE (log_unit, FMT='(A,T40,4F15.9)') TRIM(label), lagr(1:MIN(4, SIZE(lagr)))
            DO j = 5, SIZE(lagr), 4
               WRITE (log_unit, FMT='(T40,4F15.9)') lagr(j:MIN(j+3, SIZE(lagr)))
            END DO
         END IF
         DEALLOCATE (lagr)
      END IF
      CALL timestop(handle)

   END SUBROUTINE dump_lagrange_mult

! **************************************************************************************************
!> \brief Dumps convergence info about shake - intramolecular constraint loop
!> \param log_unit ...
!> \param i ...
!> \param ishake_int ...
!> \param max_sigma ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
   SUBROUTINE shake_int_info(log_unit, i, ishake_int, max_sigma)
      INTEGER, INTENT(IN)                                :: log_unit, i, ishake_int
      REAL(KIND=dp), INTENT(IN)                          :: max_sigma

      CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_int_info', routineP = moduleN//':'//routineN

      IF (log_unit > 0) THEN
         ! Dump info if requested
         WRITE (log_unit, '("SHAKE_INFO|",2X,2(A,I6),A,F15.9)') &
            "Molecule Nr.:", i, " Nr. Iterations:", ishake_int, " Max. Err.:", max_sigma
      END IF
      ! Notify a not converged SHAKE
      IF (ishake_int > Max_Shake_Iter) &
         CALL cp_warn(__LOCATION__, &
                      "Shake NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
                      " intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
                      ". CP2K continues but results could be meaningless. ")
   END SUBROUTINE shake_int_info

! **************************************************************************************************
!> \brief Dumps convergence info about shake - intermolecular constraint loop
!> \param log_unit ...
!> \param ishake_ext ...
!> \param max_sigma ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
   SUBROUTINE shake_ext_info(log_unit, ishake_ext, max_sigma)
      INTEGER, INTENT(IN)                                :: log_unit, ishake_ext
      REAL(KIND=dp), INTENT(IN)                          :: max_sigma

      CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_ext_info', routineP = moduleN//':'//routineN

      IF (log_unit > 0) THEN
         ! Dump info if requested
         WRITE (log_unit, '("SHAKE_INFO|",2X,A,I6,A,F15.9)') &
            "External Shake      Nr. Iterations:", ishake_ext, &
            " Max. Err.:", max_sigma
      END IF
      ! Notify a not converged SHAKE
      IF (ishake_ext > Max_Shake_Iter) &
         CALL cp_warn(__LOCATION__, &
                      "Shake NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
                      " intermolecular constraint. CP2K continues but results could be meaningless. ")
   END SUBROUTINE shake_ext_info

! **************************************************************************************************
!> \brief Dumps convergence info about rattle - intramolecular constraint loop
!> \param log_unit ...
!> \param i ...
!> \param irattle_int ...
!> \param max_sigma ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
   SUBROUTINE rattle_int_info(log_unit, i, irattle_int, max_sigma)
      INTEGER, INTENT(IN)                                :: log_unit, i, irattle_int
      REAL(KIND=dp), INTENT(IN)                          :: max_sigma

      CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_int_info', &
         routineP = moduleN//':'//routineN

      IF (log_unit > 0) THEN
         ! Dump info if requested
         WRITE (log_unit, '("RATTLE_INFO|",1X,2(A,I6),A,F15.9)') &
            "Molecule Nr.:", i, " Nr. Iterations:", irattle_int, " Max. Err.:", max_sigma
      END IF
      ! Notify a not converged RATTLE
      IF (irattle_int > Max_shake_Iter) &
         CALL cp_warn(__LOCATION__, &
                      "Rattle NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
                      " intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
                      ". CP2K continues but results could be meaningless. ")
   END SUBROUTINE rattle_int_info

! **************************************************************************************************
!> \brief Dumps convergence info about rattle - intermolecular constraint loop
!> \param log_unit ...
!> \param irattle_ext ...
!> \param max_sigma ...
!> \par History
!>      Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
   SUBROUTINE rattle_ext_info(log_unit, irattle_ext, max_sigma)
      INTEGER, INTENT(IN)                                :: log_unit, irattle_ext
      REAL(KIND=dp), INTENT(IN)                          :: max_sigma

      CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_ext_info', &
         routineP = moduleN//':'//routineN

      IF (log_unit > 0) THEN
         ! Dump info if requested
         WRITE (log_unit, '("RATTLE_INFO|",1X,A,I6,A,F15.9)') &
            "External Rattle     Nr. Iterations:", irattle_ext, &
            " Max. Err.:", max_sigma
      END IF
      ! Notify a not converged RATTLE
      IF (irattle_ext > Max_shake_Iter) &
         CALL cp_warn(__LOCATION__, &
                      "Rattle NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
                      " intermolecular constraint. CP2K continues but results could be meaningless. ")
   END SUBROUTINE rattle_ext_info

! **************************************************************************************************
!> \brief Updates the TARGET of the COLLECTIVE constraints if the growth speed
!>        is different from zero.
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param dt ...
!> \param root_section ...
!> \date    02.2008
!> \author  Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
   SUBROUTINE shake_update_targets(gci, local_molecules, molecule_set, &
                                   molecule_kind_set, dt, root_section)

      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(distribution_1d_type), POINTER                :: local_molecules
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      REAL(kind=dp), INTENT(in)                          :: dt
      TYPE(section_vals_type), POINTER                   :: root_section

      CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_update_targets', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, i, ikind, imol, nkind, &
                                                            nmol_per_kind
      LOGICAL                                            :: do_ext_constraint
      TYPE(colvar_counters)                              :: ncolv
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(molecule_type), POINTER                       :: molecule
      TYPE(section_vals_type), POINTER                   :: motion_section

      CALL timeset(routineN, handle)
      motion_section => section_vals_get_subs_vals(root_section, "MOTION")
      nkind = SIZE(molecule_kind_set)
      do_ext_constraint = (gci%ntot /= 0)
      ! Intramolecular Constraints
      MOL: DO ikind = 1, nkind
         nmol_per_kind = local_molecules%n_el(ikind)
         DO imol = 1, nmol_per_kind
            i = local_molecules%list(ikind)%array(imol)
            molecule => molecule_set(i)
            molecule_kind => molecule%molecule_kind
            CALL get_molecule_kind(molecule_kind, ncolv=ncolv)

            ! Updating TARGETS for Collective Variables only
            IF (ncolv%ntot /= 0) CALL shake_update_colv_int(molecule, dt, motion_section)
         END DO
      END DO MOL
      ! Intermolecular constraints
      IF (do_ext_constraint) THEN
         ! Collective Variables
         IF (gci%ncolv%ntot /= 0) CALL shake_update_colv_ext(gci, dt, motion_section)
      END IF
      CALL timestop(handle)
   END SUBROUTINE shake_update_targets

END MODULE constraint
