text:
! ###################################################################
! Copyright (c) 2013-2022, Marc De Graef Research Group/Carnegie Mellon University
! All rights reserved.
!
! Redistribution and use in source and binary forms, with or without modification, are
! permitted provided that the following conditions are met:
!
!     - Redistributions of source code must retain the above copyright notice, this list
!        of conditions and the following disclaimer.
!     - Redistributions in binary form must reproduce the above copyright notice, this
!        list of conditions and the following disclaimer in the documentation and/or
!        other materials provided with the distribution.
!     - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
!        of its contributors may be used to endorse or promote products derived from
!        this software without specific prior written permission.
!
! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
! USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
! ###################################################################

module mod_quaternions
  !! author: MDG
  !! version: 1.0
  !! date: 01/03/20
  !!
  !! Quaternion and Quaternion Array arithmetic class
  !!
  !! Quaternions are defined with the scalar part in position 1, and the vector part in positions 2:4.
  !!
  !! There are two class definitions in this file, one for single quaternions, the other for
  !! quaternion array operations (some using OpenMP threads). The program MODQuaternionsTest.f90
  !! can be used as part of ctest to run a test program on this module.

use mod_global
use mod_kinds
use, intrinsic :: iso_fortran_env, only : stdin=>input_unit, &
                                          stdout=>output_unit, &
                                          stderr=>error_unit

IMPLICIT NONE
  private

! following are used to define the quaternion symmetry operators
    real(kind=dbl), public, parameter  :: sq22=0.7071067811865475244D0 ! sqrt(2)/2
    real(kind=dbl), public, parameter  :: sq32=0.8660254037844386467D0 ! sqrt(3)/2
    real(kind=dbl), public, parameter  :: half=0.5D0                   ! 1/2

! We define the rotational crystal symmetry operators in terms of quaternions (q0, q1,q2,q3) with q0 the scalar part;
! these are used in the dictmod EBSD dictionary indexing module, and are defined with respect to the standard cartesian
! reference frame.  Note that these are not defined as Quaternion_T type, just as arrays of 4-component doubles.
    real(kind=dbl), public, dimension(4,152) :: SYM_Qsymop = reshape( (/ &
                      1.D0, 0.D0, 0.D0, 0.D0, &       ! 1: identity operator
                      0.D0, 1.D0, 0.D0, 0.D0, &       ! 2: 180@[100]
                      0.D0, 0.D0, 1.D0, 0.D0, &       ! 3: 180@[010]
                      0.D0, 0.D0, 0.D0, 1.D0, &       ! 4: 180@[001]
                      sq22, sq22, 0.D0, 0.D0, &       ! 5: 90@[100]
                      sq22, 0.D0, sq22, 0.D0, &       ! 6: 90@[010]
                      sq22, 0.D0, 0.D0, sq22, &       ! 7: 90@[001]
                      sq22,-sq22, 0.D0, 0.D0, &       ! 8: 270@[100]
                      sq22, 0.D0,-sq22, 0.D0, &       ! 9: 270@[010]
                      sq22, 0.D0, 0.D0,-sq22, &       !10: 270@[001]
                      0.D0, sq22, sq22, 0.D0, &       !11: 180@[110]
                      0.D0,-sq22, sq22, 0.D0, &       !12: 180@[-110]
                      0.D0, 0.D0, sq22, sq22, &       !13: 180@[011]
                      0.D0, 0.D0,-sq22, sq22, &       !14: 180@[0-11]
                      0.D0, sq22, 0.D0, sq22, &       !15: 180@[101]
                      0.D0,-sq22, 0.D0, sq22, &       !16: 180@[-101]
                      half, half, half, half, &       !17: 120@[111]
                      half,-half,-half,-half, &       !18: 120@[-1-1-1]
                      half, half,-half, half, &       !19: 120@[1-11]
                      half,-half, half,-half, &       !20: 120@[-11-1]
                      half,-half, half, half, &       !21: 120@[-111]
                      half, half,-half,-half, &       !22: 120@[1-1-1]
                      half,-half,-half, half, &       !23: 120@[-1-11]
                      half, half, half,-half, &       !24: 120@[11-1]
                      sq32, 0.D0, 0.D0, half, &       !25:  60@[001] (hexagonal/trigonal operators start here)
                      half, 0.D0, 0.D0, sq32, &       !26: 120@[001]
                      0.D0, 0.D0, 0.D0, 1.D0, &       !27: 180@[001] (duplicate from above, but useful to keep it here)
                     -half, 0.D0, 0.D0, sq32, &       !28: 240@[001]
                     -sq32, 0.D0, 0.D0, half, &       !29: 300@[001]
                      0.D0, 1.D0, 0.D0, 0.D0, &       !30: 180@[100]
                      0.D0, sq32, half, 0.D0, &       !31: 180@[xxx]
                      0.D0, half, sq32, 0.D0, &       !32: 180@[xxx]
                      0.D0, 0.D0, 1.D0, 0.D0, &       !33: 180@[010]
                      0.D0,-half, sq32, 0.D0, &       !34: 180@[xxx]
                      0.D0,-sq32, half, 0.D0, &       !35: 180@[xxx]
                      1.0000000000000000D0, 0.00000000000000000D0, 0.00000000000000000D0, 0.00000000000000000D0, & ! icosahedral operators
                      0.0000000000000000D0, 0.68819093704223555D0, 0.50000000000000000D0, 0.52573108673095648D0, &
                      0.0000000000000000D0,-0.26286554336547824D0, 0.80901700258254916D0, 0.52573108673095648D0, &
                      0.0000000000000000D0,-0.85065078735351463D0, 0.00000000000000000D0, 0.52573108673095648D0, &
                      0.0000000000000000D0,-0.26286554336547824D0,-0.80901700258254916D0, 0.52573108673095648D0, &
                      0.0000000000000000D0, 0.68819093704223555D0,-0.50000000000000000D0, 0.52573108673095648D0, &
                      0.0000000000000000D0, 0.52573108673095648D0, 0.00000000000000000D0, 0.85065078735351463D0, &
                      0.0000000000000000D0, 0.16245985031127913D0, 0.50000000000000000D0, 0.85065078735351463D0, &
                      0.0000000000000000D0,-0.42532539367675731D0, 0.30901700258254972D0, 0.85065078735351463D0, &
                      0.0000000000000000D0,-0.42532539367675731D0,-0.30901700258254972D0, 0.85065078735351463D0, &
                      0.0000000000000000D0, 0.16245985031127913D0,-0.50000000000000000D0, 0.85065078735351463D0, &
                      0.0000000000000000D0, 0.95105654001235851D0,-0.30901700258254972D0, 0.00000000000000000D0, &
                      0.0000000000000000D0, 0.95105654001235851D0, 0.30901700258254972D0, 0.00000000000000000D0, &
                      0.0000000000000000D0, 0.58778524398803644D0, 0.80901700258254916D0, 0.00000000000000000D0, &
                      0.0000000000000000D0, 0.00000000000000000D0, 1.00000000000000000D0, 0.00000000000000000D0, &
                      0.0000000000000000D0,-0.58778524398803644D0, 0.80901700258254916D0, 0.00000000000000000D0, &
                     0.50000000000000000D0, 0.42532540417601997D0, 0.30901699437494742D0, 0.68819096193209561D0, &
                     0.50000000000000000D0,-0.42532540417601997D0,-0.30901699437494742D0,-0.68819096193209561D0, &
                     0.50000000000000000D0,-0.16245984737382999D0, 0.50000000000000000D0, 0.68819096193209561D0, &
                     0.50000000000000000D0, 0.16245984737382999D0,-0.50000000000000000D0,-0.68819096193209561D0, &
                     0.50000000000000000D0,-0.52573108874869778D0, 0.00000000000000000D0, 0.68819096193209561D0, &
                     0.50000000000000000D0, 0.52573108874869778D0, 0.00000000000000000D0,-0.68819096193209561D0, &
                     0.50000000000000000D0,-0.16245984737382999D0,-0.50000000000000000D0, 0.68819096193209561D0, &
                     0.50000000000000000D0, 0.16245984737382999D0, 0.50000000000000000D0,-0.68819096193209561D0, &
                     0.50000000000000000D0, 0.42532539174817890D0,-0.30901700049082287D0, 0.68819096193209561D0, &
                     0.50000000000000000D0,-0.42532539174817890D0, 0.30901700049082287D0,-0.68819096193209561D0, &
                     0.50000000000000000D0,-0.85065078349635781D0, 0.00000000000000000D0, 0.16245984737382999D0, &
                     0.50000000000000000D0, 0.85065078349635781D0, 0.00000000000000000D0,-0.16245984737382999D0, &
                     0.50000000000000000D0,-0.68819096193209561D0,-0.50000000000000000D0,-0.16245984737382999D0, &
                     0.50000000000000000D0, 0.68819096193209561D0, 0.50000000000000000D0, 0.16245984737382999D0, &
                     0.50000000000000000D0,-0.26286554437434889D0,-0.80901695670145712D0, 0.16245984737382999D0, &
                     0.50000000000000000D0, 0.26286554437434889D0, 0.80901695670145712D0,-0.16245984737382999D0, &
                     0.50000000000000000D0, 0.26286554437434889D0,-0.80901695670145712D0,-0.16245984737382999D0, &
                     0.50000000000000000D0,-0.26286554437434889D0, 0.80901695670145712D0, 0.16245984737382999D0, &
                     0.50000000000000000D0, 0.68819096193209561D0,-0.50000000000000000D0, 0.16245984737382999D0, &
                     0.50000000000000000D0,-0.68819096193209561D0, 0.50000000000000000D0,-0.16245984737382999D0, &
                     0.80901700537708732D0, 0.00000000000000000D0, 0.00000000000000000D0, 0.58778523714932640D0, &
                     0.30901702997862029D0, 0.00000000000000000D0, 0.00000000000000000D0, 0.95105650472681824D0, &
                     0.80901700537708732D0, 0.00000000000000000D0, 0.00000000000000000D0,-0.58778523714932640D0, &
                     0.30901702997862029D0, 0.00000000000000000D0, 0.00000000000000000D0,-0.95105650472681824D0, &
                     0.80901700537708732D0, 0.52573109227969150D0, 0.00000000000000000D0, 0.26286554613984575D0, &
                     0.30901702997862029D0, 0.85065078781948245D0, 0.00000000000000000D0, 0.42532539390974122D0, &
                     0.80901700537708732D0,-0.52573109227969150D0, 0.00000000000000000D0,-0.26286554613984575D0, &
                     0.30901702997862029D0,-0.85065078781948245D0, 0.00000000000000000D0,-0.42532539390974122D0, &
                     0.80901700537708732D0, 0.16245984550474032D0, 0.50000000000000000D0, 0.26286554613984575D0, &
                     0.30901702997862029D0, 0.26286555540853851D0, 0.80901696456355054D0, 0.42532539390974122D0, &
                     0.80901700537708732D0,-0.16245984550474032D0,-0.50000000000000000D0,-0.26286554613984575D0, &
                     0.30901702997862029D0,-0.26286555540853851D0,-0.80901696456355054D0,-0.42532539390974122D0, &
                     0.80901700537708732D0,-0.42532540916195122D0, 0.30901697149092866D0, 0.26286554613984575D0, &
                     0.30901702997862029D0,-0.68819097766197224D0, 0.50000000000000000D0, 0.42532539390974122D0, &
                     0.80901700537708732D0, 0.42532540916195122D0,-0.30901697149092866D0,-0.26286554613984575D0, &
                     0.30901702997862029D0, 0.68819097766197224D0,-0.50000000000000000D0,-0.42532539390974122D0, &
                     0.80901700537708732D0,-0.42532540916195122D0,-0.30901697149092866D0, 0.26286554613984575D0, &
                     0.30901702997862029D0,-0.68819097766197224D0,-0.50000000000000000D0, 0.42532539390974122D0, &
                     0.80901700537708732D0, 0.42532540916195122D0, 0.30901697149092866D0,-0.26286554613984575D0, &
                     0.30901702997862029D0, 0.68819097766197224D0, 0.50000000000000000D0,-0.42532539390974122D0, &
                     0.80901700537708732D0, 0.16245984550474032D0,-0.50000000000000000D0, 0.26286554613984575D0, &
                     0.30901702997862029D0, 0.26286555540853851D0,-0.80901696456355054D0, 0.42532539390974122D0, &
                     0.80901700537708732D0,-0.16245984550474032D0, 0.50000000000000000D0,-0.26286554613984575D0, &
                     0.30901702997862029D0,-0.26286555540853851D0, 0.80901696456355054D0,-0.42532539390974122D0, &

                     ! octagonal QC group 822
                     0.923879532511287D0, 0.D0, 0.D0, 0.38268343236509D0, &       ! 45@[001]
                     0.707106781186547D0, 0.D0, 0.D0, 0.707106781186547D0, &      ! 90@[001]
                     0.38268343236509D0, 0.D0, 0.D0, 0.923879532511287D0, &       ! 135@[001]
                     0.D0, 0.D0, 0.D0, 1.D0, &                                    ! 180@[001]
                    -0.382683432365090D0, 0.D0, 0.D0, 0.923879532511287D0, &     ! 225@[001]
                    -0.707106781186547D0, 0.0D0, 0.0D0, 0.707106781186548D0, &   ! 270@[001]
                    -0.923879532511287D0, 0.0D0, 0.0D0, 0.382683432365090D0, &   ! 315@[001]
                     ! all 2 fold rotation axes
                     0.D0, 1.D0, 0.D0, 0.D0, &                                    ! 180@[100]
                     0.D0, 0.923879532511287D0, 0.38268343236509D0, 0.D0, &       ! 180@[cos(pi/8) sin(pi/8) 0]
                     0.0D0, 0.923879532511287D0, -0.382683432365090D0, 0.0D0, &
                     0.0D0, 0.707106781186548D0, -0.707106781186547D0, 0.0D0, &
                     0.0D0, 0.382683432365090D0, -0.923879532511287D0, 0.0D0, &
                     0.0D0, 0.0D0, -1.0D0, 0.0D0, &
                     0.0D0, -0.382683432365090D0, -0.923879532511287D0, 0.0D0, &
                     0.0D0, -0.707106781186547D0, -0.707106781186548D0, 0.0D0, &

                     ! decagonal QC group 1022
                     0.951056516295154D0, 0.0D0, 0.0D0, 0.309016994374947D0, &    ! 36@[001]
                     0.809016994374947D0, 0.0D0, 0.0D0, 0.587785252292473D0, &    ! 72@[001]
                     0.587785252292473D0, 0.0D0, 0.0D0, 0.809016994374947D0, &    ! 108@[001]
                     0.309016994374947D0, 0.0D0, 0.0D0, 0.951056516295154D0, &    ! 144@[001]
                     0.0D0, 0.0D0, 0.0D0, 1.0D0, &                                ! 180@[001]
                    -0.309016994374947D0, 0.0D0, 0.0D0, 0.951056516295154D0, &    ! 216@[001]
                    -0.587785252292473D0, 0.0D0, 0.0D0, 0.809016994374947D0, &    ! 252@[001]
                    -0.809016994374947D0, 0.0D0, 0.0D0, 0.587785252292473D0, &    ! 288@[001]
                    -0.951056516295154D0, 0.0D0, 0.0D0, 0.309016994374948D0, &    ! 324@[001]
                    ! all 2-fold rotation axis
                     0.D0, 1.D0, 0.D0, 0.D0, &                                    ! 180@[100]
                     0.D0, 0.951056516295154D0, 0.309016994374947D0, 0.D0,   &    ! 180@[cos(pi/10) sin(pi/10) 0]
                     0.0D0, 0.951056516295154D0, -0.309016994374947D0, 0.0D0, &
                     0.0D0, 0.809016994374947D0, -0.587785252292473D0, 0.0D0, &
                     0.0D0, 0.587785252292473D0, -0.809016994374947D0, 0.0D0, &
                     0.0D0, 0.309016994374947D0, -0.951056516295154D0, 0.0D0, &
                     0.0D0, 0.0D0, -1.0D0, 0.0D0, &
                     0.0D0, -0.309016994374947D0, -0.951056516295154D0, 0.0D0, &
                     0.0D0, -0.587785252292473D0, -0.809016994374947D0, 0.0D0, &
                     0.0D0, -0.809016994374947D0, -0.587785252292473D0, 0.0D0, &

                     ! dodecagonal QC group 1222
                     0.965925826289068D0, 0.0D0, 0.0D0, 0.258819045102521D0, &    ! 30@[001]
                     0.866025403784439D0, 0.0D0, 0.0D0, 0.5D0, &                  ! 60@[001]
                     0.707106781186548D0, 0.0D0, 0.0D0, 0.707106781186547D0, &    ! 90@[001]
                     0.5D0, 0.0D0, 0.0D0, 0.866025403784439D0, &                  ! 120@[001]
                     0.258819045102521D0, 0.0D0, 0.0D0, 0.965925826289068D0, &    ! 150@[001]
                     0.0D0, 0.0D0, 0.0D0, 1.0D0, &                                    ! 180@[001]
                    -0.258819045102521D0, 0.0D0, 0.0D0, 0.965925826289068D0, &      ! 210@[001]
                    -0.5D0, 0.0D0, 0.0D0, 0.866025403784439D0, &                  ! 240@[001]
                    -0.707106781186547D0, 0.0D0, 0.0D0, 0.707106781186548D0, &    ! 270@[001]
                    -0.866025403784439D0, 0.0D0, 0.0D0, 0.5D0, &                  ! 300@[001]
                    -0.965925826289068D0, 0.0D0, 0.0D0, 0.258819045102521D0, &    ! 330@[001]
                    ! all 2-fold rotation axes
                    0.0D0, 1.0D0, 0.0D0, 0.0D0, &                                    ! 180@[100]
                    0.0D0, 0.965925826289068D0, 0.258819045102521D0, 0.0D0, &      ! 180@[cos(pi/12) sin(pi/12) 0]
                    0.0D0, 0.965925826289068D0, -0.258819045102521D0, 0.0D0, &
                    0.0D0, 0.866025403784439D0, -0.5D0, 0.0D0, &
                    0.0D0, 0.707106781186548D0, -0.707106781186547D0, 0.0D0, &
                    0.0D0, 0.5D0, -0.866025403784439D0, 0.0D0, &
                    0.0D0, 0.258819045102521D0, -0.965925826289068D0, 0.0D0, &
                    0.0D0, 0.0D0, -1.0D0, 0.0D0, &
                    0.0D0, -0.258819045102521D0, -0.965925826289068D0, 0.0D0, &
                    0.0D0, -0.5D0, -0.866025403784439D0, 0.0D0, &
                    0.0D0, -0.707106781186547D0, -0.707106781186548D0, 0.0D0, &
                    0.0D0, -0.866025403784439D0, -0.5D0, 0.0D0 &
                    /), (/4,152/) )
!DEC$ ATTRIBUTES DLLEXPORT :: SYM_Qsymop

! we overload the conjg, cabs, and .eq. intrinsics
    intrinsic :: conjg, cabs
    public :: conjg, cabs

    interface conjg
      procedure quatconjg
      procedure quatarrayconjg
    end interface conjg

    interface cabs
      procedure quatnorm
      procedure quatarraynorm
    end interface cabs

    interface operator(.eq.)
      procedure quatsequal
    end interface

! definition of the quaternion class
  type, public :: Quaternion_T
    !! Quaternion Class definition
    private
      real(kind=sgl), dimension(4) :: q
       !! single precision quaternion
      real(kind=dbl), dimension(4) :: qd
       !! double precision quaternion
      character(1)                 :: s
       !! precision indicator ('s' or 'd')
      real(kind=sgl), dimension(3,3)  :: mu
       !! simplectic transformation array single precision
      real(kind=dbl), dimension(3,3)  :: mud
       !! simplectic transformation array double precision

    contains
    private
! quaternion IO routines
      procedure, pass(self) :: quatprint
      procedure, pass(self) :: getquats
      procedure, pass(self) :: getquatd
      procedure, pass(self) :: setquats
      procedure, pass(self) :: setquatd
      procedure, pass(self) :: setsimplectics
      procedure, pass(self) :: setsimplecticd
! quaternion arithmetic routines
      procedure, pass(self) :: quatflip
      procedure, pass(self) :: quatpos
      procedure, pass(self) :: quatadd
      procedure, pass(self) :: quatsubtract
      procedure, pass(self) :: quatmult
      procedure, pass(self) :: quatsmult
      procedure, pass(self) :: quatsmultd
      procedure, pass(self) :: quatdiv
      procedure, pass(self) :: quatsdiv
      procedure, pass(self) :: quatsdivd
      procedure, pass(self) :: quatconjg
      procedure, pass(self) :: quatnorm
      procedure, pass(self) :: quatnormalize
! quaternion-based transformations
      procedure, pass(self) :: quatLp
      procedure, pass(self) :: quatLpd
      procedure, pass(self) :: quatLp_vecarray
      procedure, pass(self) :: quatLpd_vecarray
      procedure, pass(self) :: quat2simplectic
      procedure, pass(self) :: quat2simplecticd
      procedure, pass(self) :: simplectic2quat
      procedure, pass(self) :: simplectic2quatd
! routines with two or more input quaternions
      procedure, pass(self) :: quatinnerproduct
      procedure, pass(self) :: quatangle
      procedure, pass(self) :: quatslerp
! miscellaneous routines
      procedure, pass(self), public :: quatsequal

      generic, public :: quat_print => quatprint
      generic, public :: quat_flip => quatflip
      generic, public :: quat_pos => quatpos
      generic, public :: get_quats => getquats
      generic, public :: get_quatd => getquatd
      generic, public :: set_quats => setquats
      generic, public :: set_quatd => setquatd
      generic, public :: set_simplectic => setsimplectics, setsimplecticd
      generic, public :: quat_norm => quatnorm
      generic, public :: operator(+) => quatadd
      generic, public :: operator(-) => quatsubtract
      generic, public :: operator(*) => quatmult
      generic, public :: operator(*) => quatsmult, quatsmultd
      generic, public :: operator(/) => quatdiv
      generic, public :: operator(/) => quatsdiv, quatsdivd
      generic, public :: quat_normalize => quatnormalize
      generic, public :: quat_Lp => quatLp, quatLpd
      generic, public :: quat_Lp_vecarray => quatLp_vecarray, quatLpd_vecarray
      generic, public :: quat_to_simplectic => quat2simplectic, quat2simplecticd
      generic, public :: simplectic_to_quat => simplectic2quat, simplectic2quatd
      generic, public :: quat_innerproduct => quatinnerproduct
      generic, public :: quat_angle => quatangle
      generic, public :: quat_slerp => quatslerp

  end type Quaternion_T

! next we define the quaternion array class
  type, public :: QuaternionArray_T
    !! Quaternion Class definition
    private
      integer(kind=irg)            :: n
      integer(kind=irg)            :: nthreads
      real(kind=sgl), allocatable  :: q(:,:)
       !! single precision quaternion
      real(kind=dbl), allocatable  :: qd(:,:)
       !! double precision quaternion
      character(1)                 :: s
       !! precision indicator ('s' or 'd')

    contains
    private
! quaternion IO routines
      procedure, pass(self) :: quatarrayprint
! quaternion arithmetic routines
      procedure, pass(self) :: quatarrayadd
      procedure, pass(self) :: quatarraysubtract
      procedure, pass(self) :: quatarraymult
      procedure, pass(self) :: quatarraysmult
      procedure, pass(self) :: quatarraysmultd
      procedure, pass(self) :: quatarraydiv
      procedure, pass(self) :: quatarraysdiv
      procedure, pass(self) :: quatarrayconjg
      procedure, pass(self) :: quatarraynorm
      procedure, pass(self) :: quatarraynormalize
! quaternion-based transformations
      procedure, pass(self) :: quatarrayLp
      procedure, pass(self) :: quatarrayLpd
! routines with two or more input quaternion arrays
      procedure, pass(self) :: quatarrayinnerproduct
      procedure, pass(self) :: quatarrayangle
! miscellaneous routines
      procedure, pass(self) :: extractfromQuaternionArray
      procedure, pass(self) :: insertQuatintoArray
      procedure, pass(self) :: QSym_Init_
      procedure, pass(self) :: getQnumber_
      procedure, pass(self) :: deleteArray_

! generics
      generic, public :: quat_print => quatarrayprint
      generic, public :: operator(+) => quatarrayadd
      generic, public :: operator(-) => quatarraysubtract
      generic, public :: operator(*) => quatarraymult
      generic, public :: operator(*) => quatarraysmult, quatarraysmultd
      generic, public :: operator(/) => quatarraydiv
      generic, public :: operator(/) => quatarraysdiv
      generic, public :: quat_normalize => quatarraynormalize
      generic, public :: quat_Lp => quatarrayLp, quatarrayLpd
      generic, public :: quat_innerproduct => quatarrayinnerproduct
      generic, public :: quat_angle => quatarrayangle
      generic, public :: getQuatfromArray => extractfromQuaternionArray
      generic, public :: insertQuatinArray => insertQuatintoArray
      generic, public :: QSym_Init => QSym_Init_
      generic, public :: getQnumber => getQnumber_
      generic, public :: deleteArray => deleteArray_

  end type QuaternionArray_T

! next we define the quaternion 3D array class; this doesn't need as many methods
! as the regular one, just inserting in and extracting from the array
! this type is used in microstructure descriptions when there is an orientation
! for each voxel
  type, public :: Quaternion3DArray_T
    !! Quaternion3D Class definition
    private
      integer(kind=irg)            :: n(3)
      integer(kind=irg)            :: nthreads
      real(kind=sgl), allocatable  :: q(:,:,:,:)
       !! single precision quaternion
      real(kind=dbl), allocatable  :: qd(:,:,:,:)
       !! double precision quaternion
      character(1)                 :: s
       !! precision indicator ('s' or 'd')

    contains
    private
! miscellaneous routines
      procedure, pass(self) :: extractfromQuaternion3DArray
      procedure, pass(self) :: insertQuatinto3DArray
      procedure, pass(self) :: get3DQnumber_

! generics
      generic, public :: getQuatfrom3DArray => extractfromQuaternion3DArray
      generic, public :: insertQuatin3DArray => insertQuatinto3DArray
      generic, public :: getQnumber => get3DQnumber_

  end type Quaternion3DArray_T

! the constructor routines for these classes
  interface Quaternion_T
    module procedure Quaternion_constructor
  end interface Quaternion_T

  interface QuaternionArray_T
    module procedure QuaternionArray_constructor
  end interface QuaternionArray_T

  interface Quaternion3DArray_T
    module procedure Quaternion3DArray_constructor
  end interface Quaternion3DArray_T

  public :: quat_randomArray
  interface quat_randomArray
    module procedure generateRandomArray
  end interface

  private :: quat_Marsaglia

contains

!--------------------------------------------------------------------------
!--------------------------------------------------------------------------
! We begin with the functions/subroutines that are public in the
! two classes and pair up functions for individual and quaternion
! arrays for easier module maintenance.
!--------------------------------------------------------------------------
!--------------------------------------------------------------------------

!--------------------------------------------------------------------------
type(Quaternion_T) function Quaternion_constructor( q, qd ) result(Quat)
!DEC$ ATTRIBUTES DLLEXPORT :: Quaternion_constructor
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! constructor for the Quaternion Class

IMPLICIT NONE

  real(kind=sgl), INTENT(IN), OPTIONAL      :: q(4)
  real(kind=dbl), INTENT(IN), OPTIONAL      :: qd(4)

! fill in one or the other quaternion
  if ((.not.present(q)).and.(.not.present(qd))) then
    Quat % q = (/ 0.0, 0.0, 0.0, 0.0 /)
    Quat % qd = (/ 0.D0, 0.D0, 0.D0, 0.D0 /)
    Quat % s = 's'
  else
      if (present(q)) then
        Quat % q = q
        Quat % qd = (/ 0.D0, 0.D0, 0.D0, 0.D0 /)
        Quat % s = 's'
      end if

      if (present(qd)) then
        Quat % q = (/ 0.0, 0.0, 0.0, 0.0 /)
        Quat % qd = qd
        Quat % s = 'd'
      end if
  end if

end function Quaternion_constructor

!--------------------------------------------------------------------------
subroutine Quaternion_destructor(self)
!DEC$ ATTRIBUTES DLLEXPORT :: Quaternion_destructor
!! author: MDG
!! version: 1.0
!! date: 02/02/20
!!
!! destructor for the Quaternion_T Class

IMPLICIT NONE

type(Quaternion_T), INTENT(INOUT)     :: self

call reportDestructor('Quaternion_T')

end subroutine Quaternion_destructor

!--------------------------------------------------------------------------
type(QuaternionArray_T) function QuaternionArray_constructor( n, nthreads, q, qd, s ) result(QuatArray)
!DEC$ ATTRIBUTES DLLEXPORT :: QuaternionArray_constructor
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! constructor for the QuaternionArray Class
  !!
  !! either call with parameters n and s
  !! or with n and either one of q or qd

IMPLICIT NONE

  integer(kind=irg), INTENT(IN)             :: n
  integer(kind=irg), INTENT(IN), OPTIONAL   :: nthreads
  real(kind=sgl), INTENT(IN), OPTIONAL      :: q(4,n)
  real(kind=dbl), INTENT(IN), OPTIONAL      :: qd(4,n)
  character(1), INTENT(IN), OPTIONAL        :: s

! OpenMP threads
  QuatArray % nthreads = 0
  if (present(nthreads)) QuatArray % nthreads = nthreads

! are we declaring just an empty variable with no entries, but with a given precision ?
  if ( present(s) .and. (.not.present(q)) .and. (.not.present(qd)) ) then
    QuatArray % n = n
    QuatArray % s = s
    if (s.eq.'s') then
      allocate(QuatArray % q(4,n))
      QuatArray % q = 0.0
    else
      allocate(QuatArray % qd(4,n))
      QuatArray % qd = 0.D0
    end if
    return
  end if

! single precision
  if (present(q)) then
    allocate(QuatArray % q(4,n))
    QuatArray % n = n
    QuatArray % q = q
    QuatArray % s = 's'
  end if

! double precision
  if (present(qd)) then
    allocate(QuatArray % qd(4,n))
    QuatArray % n = n
    QuatArray % qd = qd
    QuatArray % s = 'd'
  end if

end function QuaternionArray_constructor

!--------------------------------------------------------------------------
subroutine QuaternionArray_destructor(self)
!DEC$ ATTRIBUTES DLLEXPORT :: QuaternionArray_destructor
!! author: MDG
!! version: 1.0
!! date: 02/02/20
!!
!! destructor for the QuaternionArray_T Class

IMPLICIT NONE

type(QuaternionArray_T), INTENT(INOUT)     :: self

call reportDestructor('QuaternionArray_T')

if (allocated(self%q)) deallocate(self%q)
if (allocated(self%qd)) deallocate(self%qd)

end subroutine QuaternionArray_destructor

!--------------------------------------------------------------------------
type(Quaternion3DArray_T) function Quaternion3DArray_constructor( n, nthreads, q, qd, s ) result(Quat3DArray)
!DEC$ ATTRIBUTES DLLEXPORT :: Quaternion3DArray_constructor
  !! author: MDG
  !! version: 1.0
  !! date: 06/03/21
  !!
  !! constructor for the Quaternion3DArray Class
  !!
  !! either call with parameters n and s
  !! or with n and either one of q or qd

IMPLICIT NONE

  integer(kind=irg), INTENT(IN)             :: n(3)
  integer(kind=irg), INTENT(IN), OPTIONAL   :: nthreads
  real(kind=sgl), INTENT(IN), OPTIONAL      :: q(4,n(1),n(2),n(3))
  real(kind=dbl), INTENT(IN), OPTIONAL      :: qd(4,n(1),n(2),n(3))
  character(1), INTENT(IN), OPTIONAL        :: s

! OpenMP threads
  Quat3DArray % nthreads = 0
  if (present(nthreads)) Quat3DArray % nthreads = nthreads

! are we declaring just an empty variable with no entries, but with a given precision ?
  if ( present(s) .and. (.not.present(q)) .and. (.not.present(qd)) ) then
    Quat3DArray % n = n
    Quat3DArray % s = s
    if (s.eq.'s') then
      allocate(Quat3DArray % q(4,n(1),n(2),n(3)))
      Quat3DArray % q = 0.0
    else
      allocate(Quat3DArray % qd(4,n(1),n(2),n(3)))
      Quat3DArray % qd = 0.D0
    end if
    return
  end if

! single precision
  if (present(q)) then
    allocate(Quat3DArray % q(4,n(1),n(2),n(3)))
    Quat3DArray % n = n
    Quat3DArray % q = q
    Quat3DArray % s = 's'
  end if

! double precision
  if (present(qd)) then
    allocate(Quat3DArray % qd(4,n(1),n(2),n(3)))
    Quat3DArray % n = n
    Quat3DArray % qd = qd
    Quat3DArray % s = 'd'
  end if

end function Quaternion3DArray_constructor

!--------------------------------------------------------------------------
subroutine Quaternion3DArray_destructor(self)
!DEC$ ATTRIBUTES DLLEXPORT :: Quaternion3DArray_destructor
!! author: MDG
!! version: 1.0
!! date: 06/03/21
!!
!! destructor for the Quaternion3DArray_T Class

IMPLICIT NONE

type(Quaternion3DArray_T), INTENT(INOUT)     :: self

call reportDestructor('Quaternion3DArray_T')

if (allocated(self%q)) deallocate(self%q)
if (allocated(self%qd)) deallocate(self%qd)

end subroutine Quaternion3DArray_destructor

!--------------------------------------------------------------------------
recursive subroutine quatprint(self)
!DEC$ ATTRIBUTES DLLEXPORT :: quatprint
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! print a quaternion

use mod_io

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion

  type(IO_T)                        :: Message

  if (self%s.eq.'s') then
    call Message % WriteValue('', self%q, 4, frm="('(',4f12.6,'); precision: '$)")
    call Message % WriteValue('',self%s)
  else
    call Message % WriteValue('', self%qd, 4, frm="('(',4f20.14,'); precision: '$)")
    call Message % WriteValue('',self%s)
  end if

end subroutine quatprint

!--------------------------------------------------------------------------
recursive function getquats(self) result(qs)
!DEC$ ATTRIBUTES DLLEXPORT :: getquats
  !! author: MDG
  !! version: 1.0
  !! date: 01/22/20
  !!
  !! return a quaternion

IMPLICIT NONE

class(Quaternion_T),intent(in)    :: self
 !! input quaternion
real(kind=sgl)                    :: qs(4)

qs = self%q

end function getquats

!--------------------------------------------------------------------------
recursive function getquatd(self) result(qd)
!DEC$ ATTRIBUTES DLLEXPORT :: getquatd
  !! author: MDG
  !! version: 1.0
  !! date: 01/22/20
  !!
  !! return a quaternion

IMPLICIT NONE

class(Quaternion_T),intent(in)    :: self
 !! input quaternion
real(kind=dbl)                    :: qd(4)

qd = self%qd

end function getquatd

!--------------------------------------------------------------------------
recursive subroutine setquats(self, qs)
!DEC$ ATTRIBUTES DLLEXPORT :: setquats
  !! author: MDG
  !! version: 1.0
  !! date: 02/18/20
  !!
  !! set a quaternion

IMPLICIT NONE

class(Quaternion_T),intent(inout)    :: self
real(kind=sgl),intent(in)            :: qs(4)
 !! input quaternion

self%q = qs
self%s = 's'

end subroutine setquats

!--------------------------------------------------------------------------
recursive subroutine setquatd(self, qd)
!DEC$ ATTRIBUTES DLLEXPORT :: setquatd
  !! author: MDG
  !! version: 1.0
  !! date: 01/22/20
  !!
  !! set a quaternion

IMPLICIT NONE

class(Quaternion_T),intent(inout)    :: self
real(kind=dbl),intent(in)            :: qd(4)
 !! input quaternion

self%qd = qd
self%s = 'd'

end subroutine setquatd

!--------------------------------------------------------------------------
recursive subroutine setsimplectics(self, mu1, mu2, mu3)
!DEC$ ATTRIBUTES DLLEXPORT :: setsimplectics
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! set the simplectic transformation array

IMPLICIT NONE

class(Quaternion_T),intent(inout)    :: self
real(kind=sgl),intent(in)            :: mu1(3)
real(kind=sgl),intent(in)            :: mu2(3)
real(kind=sgl),intent(in)            :: mu3(3)

self%mu(1,1:3) = mu1
self%mu(2,1:3) = mu2
self%mu(3,1:3) = mu3

end subroutine setsimplectics

!--------------------------------------------------------------------------
recursive subroutine setsimplecticd(self, mu1, mu2, mu3)
!DEC$ ATTRIBUTES DLLEXPORT :: setsimplecticd
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! set the simplectic transformation array

IMPLICIT NONE

class(Quaternion_T),intent(inout)    :: self
real(kind=dbl),intent(in)            :: mu1(3)
real(kind=dbl),intent(in)            :: mu2(3)
real(kind=dbl),intent(in)            :: mu3(3)

self%mud(1,1:3) = mu1
self%mud(2,1:3) = mu2
self%mud(3,1:3) = mu3

end subroutine setsimplecticd

!--------------------------------------------------------------------------
recursive subroutine quatarrayprint(self, listN)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayprint
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! print an array of quaternions

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)   :: self
   !! input quaternion
  integer(kind=irg),INTENT(IN),OPTIONAL :: listN

  type(IO_T)                            :: Message
  integer(kind=irg)                     :: i, n

  if (present(listN)) then
    n = listN
  else
    n = self%n
  end if
  if (self%s.eq.'s') then
    do i=1,n
      call Message % WriteValue('', self%q(:,i), 4, frm="('(',4f12.6,')')")
    end do
  else
    do i=1,n
      call Message % WriteValue('', self%qd(:,i), 4, frm="('(',4f20.14,')')")
    end do
  end if

end subroutine quatarrayprint

!--------------------------------------------------------------------------
pure recursive subroutine quatflip(self)
!DEC$ ATTRIBUTES DLLEXPORT :: quatflip
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! change the sign of the complete quaternion

IMPLICIT NONE

class(Quaternion_T),intent(inout) :: self

if (self%s.eq.'s') then
  self%q = -self%q
else
  self%qd = -self%qd
end if

end subroutine quatflip

!--------------------------------------------------------------------------
pure recursive subroutine quatpos(self)
!DEC$ ATTRIBUTES DLLEXPORT :: quatpos
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! convert a quaternion to one with a positive scalar part, if it is negative

IMPLICIT NONE

class(Quaternion_T),intent(inout) :: self

if (self%s.eq.'s') then
  if (self%q(1).lt.0.0) self%q = -self%q
else
  if (self%qd(1).lt.0.D0) self%qd = -self%qd
end if

end subroutine quatpos

!--------------------------------------------------------------------------
pure recursive function quatadd(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatadd
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion addition (single/double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in) :: self, y
  type(Quaternion_T)             :: qres

  if (self%s.eq.'s') then
    qres%q = self%q + y%q
    qres%s = 's'
  else
    qres%qd = self%qd + y%qd
    qres%s = 'd'
  end if

end function quatadd

!--------------------------------------------------------------------------
recursive function quatarrayadd(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayadd
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array addition (single/double precision)

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in) :: self, y
  type(QuaternionArray_T)             :: qres

  type(IO_T)                          :: Message
  integer(kind=irg)                   :: sz(2)

! test to make sure that both arrays have the same number of quaternions
  if (self%n.ne.y%n) then
    call Message%printError('quatarrayadd','input arrays must have the same number of quaternions')
  end if

  if (self%s.ne.y%s) then
    call Message%printError('quatarrayadd','input arrays must have the same precision')
  end if

  qres%n = self%n
  qres%s = self%s
  qres%nthreads = self%nthreads

  if (self%s.eq.'s') then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%q)) then
      sz = shape(qres%q)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%q)
    end if
    allocate(qres%q(4,self%n))
    qres%q = self%q + y%q
  else
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%qd)) then
      sz = shape(qres%qd)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%qd)
    end if
    allocate(qres%qd(4,self%n))
    qres%qd = self%qd + y%qd
  end if

end function quatarrayadd

!--------------------------------------------------------------------------
recursive function quatsubtract(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsubtract
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion subtraction (single/double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in) :: self, y
  type(Quaternion_T)             :: qres

  if (self%s.eq.'s') then
    qres%q = self%q - y%q
    qres%s = 's'
  else
    qres%qd = self%qd - y%qd
    qres%s = 'd'
  end if

end function quatsubtract

!--------------------------------------------------------------------------
recursive function quatarraysubtract(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraysubtract
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array subtraction (single/double precision)

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in) :: self, y
  type(QuaternionArray_T)             :: qres

  type(IO_T)                          :: Message
  integer(kind=irg)                   :: sz(2)

! test to make sure that both arrays have the same number of quaternions
  if (self%n.ne.y%n) then
    call Message%printError('quatarrayadd','input arrays must have the same number of quaternions')
  end if

  if (self%s.ne.y%s) then
    call Message%printError('quatarrayadd','input arrays must have the same precision')
  end if

  qres%n = self%n
  qres%s = self%s
  qres%nthreads = self%nthreads

   if (self%s.eq.'s') then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%q)) then
      sz = shape(qres%q)
      if ( (sz(1).ne.4).or.(sz(2).ne.self%n) ) deallocate(qres%q)
    end if
    allocate(qres%q(4,self%n))
    qres%q = self%q - y%q
  else
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%qd)) then
      sz = shape(qres%qd)
      if ( (sz(1).ne.4).or.(sz(2).ne.self%n) ) deallocate(qres%qd)
    end if
    allocate(qres%qd(4,self%n))
    qres%qd = self%qd - y%qd
  end if

end function quatarraysubtract

!--------------------------------------------------------------------------
pure recursive function quatmult(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatmult
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion multiplication   (single/double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in) :: self, y
   !! input quaternions
  type(Quaternion_T)             :: qres
   !! output quaternion

! the following is a way to reduce the number of multiplications
! needs to be tested and merged with epsijk approach
!
! QuatMul(QUAT *q1, QUAT *q2, QUAT *res){
! float A, B, C, D, E, F, G, H;
! A = (q1->w + q1->x)*(q2->w + q2->x);
! B = (q1->z - q1->y)*(q2->y - q2->z);
! C = (q1->w - q1->x)*(q2->y + q2->z);
! D = (q1->y + q1->z)*(q2->w - q2->x);
! E = (q1->x + q1->z)*(q2->x + q2->y);
! F = (q1->x - q1->z)*(q2->x - q2->y);
! G = (q1->w + q1->y)*(q2->w - q2->z);
! H = (q1->w - q1->y)*(q2->w + q2->z);
! res->w = B + (-E - F + G + H) /2;
! res->x = A - (E + F + G + H)/2;
! res->y = C + (E - F + G - H)/2;
! res->z = D + (E - F - G + H)/2;
! }

  if (self%s.eq.'s') then
    qres%q = (/ self%q(1)*y%q(1) - self%q(2)*y%q(2) -          ( self%q(3)*y%q(3) + self%q(4)*y%q(4) ), &
                self%q(1)*y%q(2) + self%q(2)*y%q(1) + epsijk * ( self%q(3)*y%q(4) - self%q(4)*y%q(3) ), &
                self%q(1)*y%q(3) + self%q(3)*y%q(1) + epsijk * ( self%q(4)*y%q(2) - self%q(2)*y%q(4) ), &
                self%q(1)*y%q(4) + self%q(4)*y%q(1) + epsijk * ( self%q(2)*y%q(3) - self%q(3)*y%q(2) ) /)
    qres%s = 's'
  else
    qres%qd = (/ self%qd(1)*y%qd(1) - self%qd(2)*y%qd(2) -           ( self%qd(3)*y%qd(3) + self%qd(4)*y%qd(4) ), &
                 self%qd(1)*y%qd(2) + self%qd(2)*y%qd(1) + epsijkd * ( self%qd(3)*y%qd(4) - self%qd(4)*y%qd(3) ), &
                 self%qd(1)*y%qd(3) + self%qd(3)*y%qd(1) + epsijkd * ( self%qd(4)*y%qd(2) - self%qd(2)*y%qd(4) ), &
                 self%qd(1)*y%qd(4) + self%qd(4)*y%qd(1) + epsijkd * ( self%qd(2)*y%qd(3) - self%qd(3)*y%qd(2) ) /)
    qres%s = 'd'
  end if

end function quatmult

!--------------------------------------------------------------------------
recursive function quatarraymult(self, y) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraymult
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array multiplication   (single/double precision)

use mod_io
use omp_lib
use mod_OMPsupport

IMPLICIT NONE

  class(QuaternionArray_T),intent(in) :: self, y
   !! input quaternion arrays
  type(QuaternionArray_T)             :: qres
   !! output quaternion array

  type(IO_T)                          :: Message
  integer(kind=irg)                   :: i, sz(2)

! test to make sure that both arrays have the same number of quaternions
  if (self%n.ne.y%n) then
    call Message%printError('quatarrayadd','input arrays must have the same number of quaternions')
  end if

  if (self%s.ne.y%s) then
    call Message%printError('quatarrayadd','input arrays must have the same precision')
  end if

  qres%n = self%n
  qres%s = self%s
  qres%nthreads = self%nthreads

! set the number of OpenMP threads
  call OMP_setNThreads(qres%nthreads)

  if (self%s.eq.'s') then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%q)) then
      sz = shape(qres%q)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%q)
    end if
    allocate(qres%q(4,self%n))

!$OMP PARALLEL DEFAULT(shared)
!$OMP DO SCHEDULE(DYNAMIC,1)
    do i=1,self%n
      qres%q(1:4,i) = (/ &
         self%q(1,i)*y%q(1,i) - self%q(2,i)*y%q(2,i) -          ( self%q(3,i)*y%q(3,i) + self%q(4,i)*y%q(4,i) ), &
         self%q(1,i)*y%q(2,i) + self%q(2,i)*y%q(1,i) + epsijk * ( self%q(3,i)*y%q(4,i) - self%q(4,i)*y%q(3,i) ), &
         self%q(1,i)*y%q(3,i) + self%q(3,i)*y%q(1,i) + epsijk * ( self%q(4,i)*y%q(2,i) - self%q(2,i)*y%q(4,i) ), &
         self%q(1,i)*y%q(4,i) + self%q(4,i)*y%q(1,i) + epsijk * ( self%q(2,i)*y%q(3,i) - self%q(3,i)*y%q(2,i) ) /)
    end do
!$OMP END DO
!$OMP END PARALLEL
  else
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%qd)) then
      sz = shape(qres%qd)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%qd)
    end if
    allocate(qres%qd(4,self%n))

!$OMP PARALLEL DEFAULT(shared)
!$OMP DO SCHEDULE(DYNAMIC,1)
    do i=1,self%n
    qres%qd(1:4,i) = (/ &
         self%qd(1,i)*y%qd(1,i) - self%qd(2,i)*y%qd(2,i) -           ( self%qd(3,i)*y%qd(3,i) + self%qd(4,i)*y%qd(4,i) ), &
         self%qd(1,i)*y%qd(2,i) + self%qd(2,i)*y%qd(1,i) + epsijkd * ( self%qd(3,i)*y%qd(4,i) - self%qd(4,i)*y%qd(3,i) ), &
         self%qd(1,i)*y%qd(3,i) + self%qd(3,i)*y%qd(1,i) + epsijkd * ( self%qd(4,i)*y%qd(2,i) - self%qd(2,i)*y%qd(4,i) ), &
         self%qd(1,i)*y%qd(4,i) + self%qd(4,i)*y%qd(1,i) + epsijkd * ( self%qd(2,i)*y%qd(3,i) - self%qd(3,i)*y%qd(2,i) ) /)
    end do
!$OMP END DO
!$OMP END PARALLEL
  end if

end function quatarraymult

!--------------------------------------------------------------------------
pure recursive function quatsmult(self, s) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsmult
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! scalar quaternion multiplication   (single precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)   :: self
   !! input quaternion
  real(kind=sgl), INTENT(IN)       :: s
   !! scalar input
  type(Quaternion_T)               :: qres
   !! output quaternion

  qres%q = (/ s*self%q(1), s*self%q(2), s*self%q(3), s*self%q(4) /)
  qres%s = 's'

end function quatsmult

!--------------------------------------------------------------------------
pure recursive function quatarraysmult(self, s) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraysmult
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! scalar quaternion array multiplication   (single precision)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)   :: self
   !! input quaternion
  real(kind=sgl), INTENT(IN)            :: s
   !! scalar input
  type(QuaternionArray_T)               :: qres
   !! output quaternion

  integer(kind=irg)                     :: sz(2)

! if the quaternion array is already allocated, check to make sure it has the right dimensions
  if (allocated(qres%q)) then
    sz = shape(qres%q)
    if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%q)
  end if
  allocate(qres%q(4,self%n))

  qres%q = s*self%q
  qres%s = self%s
  qres%n = self%n
  qres%nthreads = self%nthreads

end function quatarraysmult

!--------------------------------------------------------------------------
pure recursive function quatsmultd(self, s) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsmultd
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! scalar quaternion multiplication   (double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)   :: self
   !! input quaternion
  real(kind=dbl), INTENT(IN)       :: s
   !! scalar input
  type(Quaternion_T)               :: qres
   !! output quaternion

  qres%qd = (/ s*self%qd(1), s*self%qd(2), s*self%qd(3), s*self%qd(4) /)
  qres%s = 'd'

end function quatsmultd

!--------------------------------------------------------------------------
pure recursive function quatarraysmultd(self, s) result(qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraysmultd
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! scalar quaternion array multiplication   (double precision)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)   :: self
   !! input quaternion
  real(kind=dbl), INTENT(IN)            :: s
   !! scalar input
  type(QuaternionArray_T)               :: qres
   !! output quaternion

  integer(kind=irg)                     :: sz(2)

! if the quaternion array is already allocated, check to make sure it has the right dimensions
  if (allocated(qres%qd)) then
    sz = shape(qres%qd)
    if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%qd)
  end if
  allocate(qres%qd(4,self%n))

  qres%qd = s*self%qd
  qres%s = self%s
  qres%n = self%n
  qres%nthreads = self%nthreads

end function quatarraysmultd

!--------------------------------------------------------------------------
pure recursive function quatconjg(self) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatconjg
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion conjugation (extends intrinsic routine conjg)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion
  type(Quaternion_T)                :: qres
   !! output quaternion

  if (self%s.eq.'s') then
    qres%q = (/ self%q(1), -self%q(2), -self%q(3), -self%q(4) /)
    qres%s = 's'
  else
    qres%qd = (/ self%qd(1), -self%qd(2), -self%qd(3), -self%qd(4) /)
    qres%s = 'd'
  end if

end function quatconjg

!--------------------------------------------------------------------------
pure recursive function quatarrayconjg(self) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayconjg
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array conjugation (extends intrinsic routine conjg)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self
   !! input quaternion
  type(QuaternionArray_T)                :: qres
   !! output quaternion

  integer(kind=irg)                      :: sz(2)

  if (self%s.eq.'s') then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%q)) then
      sz = shape(qres%q)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%q)
    end if
    allocate(qres%q(4,self%n))

    qres%q(1,:)   =  self%q(1,:)
    qres%q(2:4,:) = -self%q(2:4,:)
  else
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%qd)) then
      sz = shape(qres%qd)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%qd)
    end if
    allocate(qres%qd(4,self%n))

    qres%qd(1,:)   =  self%qd(1,:)
    qres%qd(2:4,:) = -self%qd(2:4,:)
  end if

  qres%s = self%s
  qres%n = self%n
  qres%nthreads = self%nthreads

end function quatarrayconjg

!--------------------------------------------------------------------------
pure recursive function quatnorm(self) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatnorm
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion norm (extends intrinsic routine abs)

IMPLICIT NONE

  class(Quaternion_T),intent(in) :: self
   !! input quaternion
  real(kind=dbl)                 :: res
   !! output norm

  real(kind=sgl)                 :: n
  real(kind=dbl)                 :: nd, resd

  if (self%s.eq.'s') then
    n = self%q(1)**2 + self%q(2)**2 + self%q(3)**2 + self%q(4)**2
    resd = dsqrt( dble(n) )
    res = dble(sngl(resd))
  else
    nd = self%qd(1)**2 + self%qd(2)**2 + self%qd(3)**2 + self%qd(4)**2
    res = dsqrt( nd )
  end if

end function quatnorm

!--------------------------------------------------------------------------
pure recursive function quatarraynorm(self) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraynorm
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array norm (extends intrinsic routine abs)
  !!
  !! this routine requires the output array to be allocated in the calling program.

IMPLICIT NONE

  class(QuaternionArray_T),intent(in) :: self
   !! input quaternion
  real(kind=dbl)                      :: res(self%n)
   !! output norm

  real(kind=sgl),allocatable          :: n(:)
  real(kind=dbl),allocatable          :: nd(:), resd(:)

  if (self%s.eq.'s') then
    allocate(n(self%n), resd(self%n))
    n(:) = self%q(1,:)**2 + self%q(2,:)**2 + self%q(3,:)**2 + self%q(4,:)**2
    resd = dsqrt( dble(n) )
    res = dble(sngl(resd))
    deallocate(n, resd)
  else
    allocate(nd(self%n))
    nd(:) = self%qd(1,:)**2 + self%qd(2,:)**2 + self%qd(3,:)**2 + self%qd(4,:)**2
    res = dsqrt( nd )
    deallocate(nd)
  end if

end function quatarraynorm

!--------------------------------------------------------------------------
recursive subroutine quatnormalize(self)
!DEC$ ATTRIBUTES DLLEXPORT :: quatnormalize
  !! author: MDG
  !! version: 1.0
  !! date: 01/07/20
  !!
  !! normalize the input quaternion

IMPLICIT NONE

  class(Quaternion_T),intent(inout) :: self
   !! input quaternion

  type(Quaternion_T)                :: q
  real(kind=sgl)                    :: n
  real(kind=dbl)                    :: nd

  if (self%s.eq.'s') then
    n = self%q(1)**2 + self%q(2)**2 + self%q(3)**2 + self%q(4)**2
    n = sqrt( n )
    q = self%quatsdiv(n)
    self%q = q%q
  else
    nd = self%qd(1)**2 + self%qd(2)**2 + self%qd(3)**2 + self%qd(4)**2
    nd = sqrt( nd )
    q = self%quatsdivd(nd)
    self%qd = q%qd
  end if

end subroutine quatnormalize

!--------------------------------------------------------------------------
recursive subroutine quatarraynormalize(self)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraynormalize
  !! author: MDG
  !! version: 1.0
  !! date: 01/07/20
  !!
  !! normalize the input quaternion

IMPLICIT NONE

  class(QuaternionArray_T),intent(inout) :: self
   !! input quaternion

  real(kind=sgl),allocatable             :: n(:)
  real(kind=dbl),allocatable             :: nd(:)
  integer(kind=irg)                      :: i

  if (self%s.eq.'s') then
    allocate(n(self%n))
    n(:) = self%q(1,:)**2 + self%q(2,:)**2 + self%q(3,:)**2 + self%q(4,:)**2
    n = sqrt( n )
    do i=1,self%n
      self%q(:,i) = self%q(:,i)/n(i)
    end do
    deallocate(n)
  else
    allocate(nd(self%n))
    nd(:) = self%qd(1,:)**2 + self%qd(2,:)**2 + self%qd(3,:)**2 + self%qd(4,:)**2
    nd = sqrt( nd )
    do i=1,self%n
      self%qd(:,i) = self%qd(:,i)/nd(i)
    end do
    deallocate(nd)
  end if

end subroutine quatarraynormalize

!--------------------------------------------------------------------------
recursive function quatdiv(self, y) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatdiv
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion division (single/double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self, y
   !! input quaternions
  type(Quaternion_T)                :: qres
   !! output quaternion

  type(Quaternion_T)                :: p, cy
  real(kind=sgl)                    :: q
  real(kind=dbl)                    :: qd

  if (self%s.eq.'s') then
      q = quatnorm(y)
      cy = quatconjg(y)
      p = quatsdiv( cy, q*q )
      qres = quatmult(self,p)
      qres%s = 's'
  else
      qd = quatnorm(y)
      cy = quatconjg(y)
      p = quatsdivd( cy, qd*qd )
      qres = quatmult(self,p)
      qres%s = 'd'
  end if

end function quatdiv

!--------------------------------------------------------------------------
recursive function quatarraydiv(self, y) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraydiv
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion array division (single/double precision)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self, y
   !! input quaternions
  type(QuaternionArray_T)                :: qres
   !! output quaternion

  type(QuaternionArray_T)                :: p, cy
  real(kind=sgl),allocatable             :: q(:)
  real(kind=dbl),allocatable             :: qd(:)
  integer(kind=irg)                      :: i

  if (self%s.eq.'s') then
      q = quatarraynorm(y)
      cy = quatarrayconjg(y)
      do i=1,self%n
        cy%q(:,i) = cy%q(:,i) / q(i)**2
      end do
      qres = quatarraymult(self,cy)
  else
      qd = quatarraynorm(y)
      cy = quatarrayconjg(y)
      do i=1,self%n
        cy%qd(:,i) = cy%qd(:,i) / qd(i)**2
      end do
      qres = quatarraymult(self,cy)
  end if

end function quatarraydiv

!--------------------------------------------------------------------------
recursive function quatsdiv(self, s) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsdiv
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion division (single precision)

use mod_io

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion (numerator)
  real(kind=sgl), INTENT(IN)        :: s
   !! input quaternion (denominator)

  type(Quaternion_T)                :: qres
  type(IO_T)                        :: Message

  if (s.ne.0.0) then
      qres%q = (/ self%q(1)/s, self%q(2)/s, self%q(3)/s, self%q(4)/s /)
      qres%s = 's'
  else
    call Message % printWarning('quatsdiv', (/ 'Attempting to divide quaternion by zero; skipping operation ...' /) )
    qres = self
  end if

end function quatsdiv

!--------------------------------------------------------------------------
recursive function quatarraysdiv(self, s) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraysdiv
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array scalar division (single precision)

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self
   !! input quaternion (numerator)
  real(kind=sgl), INTENT(IN)             :: s
   !! input quaternion (denominator)

  type(QuaternionArray_T)                :: qres
  type(IO_T)                             :: Message
  integer(kind=irg)                      :: sz(2)

  if (s.ne.0.0) then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%q)) then
      sz = shape(qres%q)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%q)
    end if
    allocate(qres%q(4,self%n))

    qres%q = self%q/s
    qres%s = self%s
    qres%n = self%n
    qres%nthreads = self%nthreads
  else
    call Message % printError('quatarraysdiv', 'Attempting to divide quaternion aray by zero' )
  end if

end function quatarraysdiv

!--------------------------------------------------------------------------
recursive function quatsdivd(self, s) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsdivd
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion division (doubgle precision)

use mod_io

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion (numerator)
  real(kind=dbl), INTENT(IN)        :: s
   !! input quaternion (denominator)

  type(Quaternion_T)                :: qres
  type(IO_T)                        :: Message

  if (s.ne.0.0) then
    qres%qd = (/ self%qd(1)/s, self%qd(2)/s, self%qd(3)/s, self%qd(4)/s /)
    qres%s = 'd'
  else
    call Message % printWarning('quatsdivd', (/ 'Attempting to divide quaternion by zero; skipping operation ...' /) )
    qres = self
  end if

end function quatsdivd

!--------------------------------------------------------------------------
recursive function quatarraysdivd(self, s) result (qres)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarraysdivd
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array scalar division (double precision)

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self
   !! input quaternion (numerator)
  real(kind=dbl), INTENT(IN)             :: s
   !! input quaternion (denominator)

  type(QuaternionArray_T)                :: qres
  type(IO_T)                             :: Message
  integer(kind=irg)                      :: sz(2)

  if (s.ne.0.D0) then
! if the quaternion array is already allocated, check to make sure it has the right dimensions
    if (allocated(qres%qd)) then
      sz = shape(qres%qd)
      if ((sz(1).ne.4).or.(sz(2).ne.self%n)) deallocate(qres%qd)
    end if
    allocate(qres%qd(4,self%n))

    qres%qd = self%qd/s
    qres%s = self%s
    qres%n = self%n
    qres%nthreads = self%nthreads
  else
    call Message % printError('quatarraysdivd', 'Attempting to divide quaternion aray by zero' )
  end if

end function quatarraysdivd

!--------------------------------------------------------------------------
pure recursive function quatinnerproduct(self, y) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatinnerproduct
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion inner product (single precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self, y
   !! input quaternions
  real(kind=dbl)                    :: res
   !! inner product

  if (self%s.eq.'s') then
    res = dble(self%q(1) * y%q(1) + self%q(2) * y%q(2) + self%q(3) * y%q(3) + self%q(4) * y%q(4))
  else
    res = self%qd(1) * y%qd(1) + self%qd(2) * y%qd(2) + self%qd(3) * y%qd(3) + self%qd(4) * y%qd(4)
  end if

end function quatinnerproduct

!--------------------------------------------------------------------------
recursive function quatarrayinnerproduct(self, y) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayinnerproduct
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! quaternion array inner product (single precision)
  !!
  !! calling program must allocate the output array

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self, y
   !! input quaternions
  real(kind=dbl)                         :: res(self%n)
   !! inner product

   type(IO_T)                            :: Message

! test to make sure that both arrays have the same number of quaternions
  if (self%n.ne.y%n) then
    call Message%printError('quatarrayinnerproduct','input arrays must have the same number of quaternions')
  end if

  if (self%s.ne.y%s) then
    call Message%printError('quatarrayinnerproduct','input arrays must have the same precision')
  end if

  if (self%s.eq.'s') then
    res(:) = dble(self%q(1,:) * y%q(1,:) + self%q(2,:) * y%q(2,:) + self%q(3,:) * y%q(3,:) + self%q(4,:) * y%q(4,:))
  else
    res(:) = self%qd(1,:) * y%qd(1,:) + self%qd(2,:) * y%qd(2,:) + self%qd(3,:) * y%qd(3,:) + self%qd(4,:) * y%qd(4,:)
  end if

end function quatarrayinnerproduct

!--------------------------------------------------------------------------!
pure recursive function quatangle(self, y) result(res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatangle
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! interquaternion angle   (single/double precision)
  !! this only has meaning for a unit quaternion, so we test first and return -10000.0
  !! if either of the quaternions is not a unit quaternion.

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self, y
   !! input quaternions
  real(kind=dbl)                    :: res
   !! angle (radians)

  real(kind=sgl)                    :: q, nself, ny
  real(kind=dbl)                    :: qd, nselfd, nyd

  if (self%s.eq.'s') then
      nself = self%quatnorm()
      ny = y%quatnorm()
      q = self%quat_innerproduct(y)
      res = dble(acos( q/(nself * ny) ))
  else
      nselfd = self%quatnorm()
      nyd = y%quatnorm()
      qd = self%quat_innerproduct(y)
      res = dacos( qd/(nselfd * nyd) )
  end if

end function quatangle

!--------------------------------------------------------------------------!
recursive function quatarrayangle(self, y) result(res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayangle
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! interquaternion angle for a pair of quaternion arrays (single/double precision)
  !! this only has meaning for a unit quaternion, so we test first and return -10000.0
  !! if either of the quaternions is not a unit quaternion.

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)     :: self, y
   !! input quaternions
  real(kind=dbl)                          :: res(self%n)
   !! angle (radians)

  type(IO_T)                              :: Message
  real(kind=sgl), allocatable             :: q(:), nself(:), ny(:)
  real(kind=dbl), allocatable             :: qd(:), nselfd(:), nyd(:)

! test to make sure that both arrays have the same number of quaternions
  if (self%n.ne.y%n) then
    call Message%printError('quatarrayangle','input arrays must have the same number of quaternions')
  end if

  if (self%s.ne.y%s) then
    call Message%printError('quatarrayangle','input arrays must have the same precision')
  end if

  if (self%s.eq.'s') then
      allocate(nself(self%n), ny(self%n), q(self%n))
      nself = self%quatarraynorm()
      ny = y%quatarraynorm()
      q = self%quatarrayinnerproduct(y)
      res = dble(acos( q/(nself * ny) ))
      deallocate(nself, ny, q)
  else
      allocate(nselfd(self%n), nyd(self%n), qd(self%n))
      nselfd = self%quatarraynorm()
      nyd = y%quatarraynorm()
      qd = self%quatarrayinnerproduct(y)
      res = dacos( qd/(nselfd * nyd) )
      deallocate(nselfd, nyd, qd)
  end if

end function quatarrayangle

!--------------------------------------------------------------------------!
recursive function quatLp(self, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatLp
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! actively rotate a unit vector by a unit quaternion, L_p = p v p* (single precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion
  real(kind=sgl),intent(in)         :: v(3)
   !! input vector to be rotated
  real(kind=sgl)                    :: res(3)
   !! output vector

  type(Quaternion_T)                :: qv, rqv, cq

  qv%q = (/ 0.0, v(1), v(2), v(3) /)
  qv%s = 's'
  cq = quatconjg(self)
  rqv = quatmult(self, quatmult(qv, cq) )
  res(1:3) = rqv%q(2:4)

end function quatLp

!--------------------------------------------------------------------------!
recursive function quatLp_vecarray(self, N, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatLp_vecarray
  !! author: MDG
  !! version: 1.0
  !! date: 06/02/21
  !!
  !! actively rotate an array of unit vectors by a unit quaternion, L_p = p v p* (single precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion
  integer(kind=irg),intent(in)      :: N
  real(kind=sgl),intent(in)         :: v(3, N)
   !! input vector to be rotated
  real(kind=sgl)                    :: res(3, N)
   !! output vector

  type(Quaternion_T)                :: qv, rqv, cq
  integer(kind=irg)                 :: i

  do i=1,N
    qv%q = (/ 0.0, v(1, i), v(2, i), v(3, i) /)
    qv%s = 's'
    cq = quatconjg(self)
    rqv = quatmult(self, quatmult(qv, cq) )
    res(1:3, i) = rqv%q(2:4)
  end do

end function quatLp_vecarray

!--------------------------------------------------------------------------!
recursive function quatarrayLp(self, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatarrayLp
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! actively rotate a single vector by an array of unit quaternions, L_p = p v p* (single precision)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self
   !! input quaternion
  real(kind=sgl),intent(in)              :: v(3)
   !! input vector to be rotated
  real(kind=sgl)                         :: res(3,self%n)
   !! output vector

  type(Quaternion_T)                     :: qv, rqv, q, cq
  integer(kind=irg)                      :: i

  qv%q = (/ 0.0, v(1), v(2), v(3) /)
  qv%s = 's'
  do i=1,self%n
    q = extractfromQuaternionArray(self, i)
    cq = q%quatconjg()
    rqv = quatmult(q, quatmult(qv, cq) )
    res(1:3,i) = rqv%q(2:4)
  end do

end function quatarrayLp

!--------------------------------------------------------------------------!
! pure recursive function quatLpd(self, v) result (res)
recursive function quatLpd(self, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatLpd
  !! author: MDG
  !! version: 1.0
  !! date: 01/03/20
  !!
  !! actively rotate a unit vector by a unit quaternion, L_p = p v p* (double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion
  real(kind=dbl),intent(in)         :: v(3)
   !! input vector to be rotated
  real(kind=dbl)                    :: res(3)
   !! output vector

  type(Quaternion_T)                :: qv, rqv, cq

  qv%qd = (/ 0.D0, v(1), v(2), v(3) /)
  qv%s = 'd'
  cq = quatconjg(self)
  rqv = quatmult(self, quatmult(qv, cq) )
  res(1:3) = rqv%qd(2:4)

end function quatLpd

!--------------------------------------------------------------------------!
recursive function quatLpd_vecarray(self, N, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatLpd_vecarray
  !! author: MDG
  !! version: 1.0
  !! date: 06/02/21
  !!
  !! actively rotate an array of unit vectors by a unit quaternion, L_p = p v p* (double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
   !! input quaternion
  integer(kind=irg),intent(in)      :: N
  real(kind=dbl),intent(in)         :: v(3, N)
   !! input vector to be rotated
  real(kind=dbl)                    :: res(3, N)
   !! output vector

  type(Quaternion_T)                :: qv, rqv, cq
  integer(kind=irg)                 :: i

  do i=1,N
    qv%qd = (/ 0.D0, v(1, i), v(2, i), v(3, i) /)
    qv%s = 'd'
    cq = quatconjg(self)
    rqv = quatmult(self, quatmult(qv, cq) )
    res(1:3, i) = rqv%qd(2:4)
  end do

end function quatLpd_vecarray

!--------------------------------------------------------------------------!
recursive subroutine quat2simplectic(self, c1, c2)
!DEC$ ATTRIBUTES DLLEXPORT :: quat2simplectic
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! split a quaternion into two complex numbers (single precision)
  !! Note: the simplectic transformation array has to be set first !

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
  complex(kind=sgl),INTENT(INOUT)   :: c1
  complex(kind=sgl),INTENT(INOUT)   :: c2

  real(kind=sgl)                    :: v(3)

  v = self%q(2:4)

! simplex part
  c1 = cmplx(self%q(1), DOT_PRODUCT(v,self%mu(1,1:3)))

! perplex part
  c2 = cmplx(DOT_PRODUCT(v,self%mu(2,1:3)), DOT_PRODUCT(v,self%mu(3,1:3)))

end subroutine quat2simplectic

!--------------------------------------------------------------------------!
recursive subroutine quat2simplecticd(self, c1, c2)
!DEC$ ATTRIBUTES DLLEXPORT :: quat2simplecticd
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! split a quaternion into two complex numbers (double precision)
  !! Note: the simplectic transformation array has to be set first !

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self
  complex(kind=dbl),INTENT(INOUT)   :: c1
  complex(kind=dbl),INTENT(INOUT)   :: c2

  real(kind=dbl)                    :: v(3)

  v = self%qd(2:4)

! simplex part
  c1 = cmplx(self%qd(1), DOT_PRODUCT(v,self%mud(1,1:3)))

! perplex part
  c2 = cmplx(DOT_PRODUCT(v,self%mud(2,1:3)), DOT_PRODUCT(v,self%mud(3,1:3)))

end subroutine quat2simplecticd

!--------------------------------------------------------------------------!
recursive subroutine simplectic2quat(self, c1, c2)
!DEC$ ATTRIBUTES DLLEXPORT :: simplectic2quat
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! perform an inverse simplectic transformation (single precision)
  !! Note: the simplectic transformation array has to be set first !

use, intrinsic :: iso_c_binding

IMPLICIT NONE

  class(Quaternion_T),INTENT(INOUT) :: self
  complex(kind=sgl),INTENT(INOUT)   :: c1
  complex(kind=sgl),INTENT(INOUT)   :: c2

  real(kind=sgl)                    :: xyz(3)

  xyz = (/ aimag(c1), real(c2), aimag(c2) /)

  self%q = (/ real(c1), DOT_PRODUCT(xyz, self%mu(1:3,1)), DOT_PRODUCT(xyz, self%mu(1:3,2)), DOT_PRODUCT(xyz, self%mu(1:3,3)) /)

end subroutine simplectic2quat

!--------------------------------------------------------------------------!
recursive subroutine simplectic2quatd(self, c1, c2)
!DEC$ ATTRIBUTES DLLEXPORT :: simplectic2quatd
  !! author: MDG
  !! version: 1.0
  !! date: 11/22/21
  !!
  !! perform an inverse simplectic transformation (double precision)
  !! Note: the simplectic transformation array has to be set first !

IMPLICIT NONE

  class(Quaternion_T),INTENT(INOUT) :: self
  complex(kind=dbl),INTENT(IN)      :: c1
  complex(kind=dbl),INTENT(IN)      :: c2

  real(kind=dbl)                    :: xyz(3)

  xyz = (/ aimag(c1), real(c2), aimag(c2) /)

  self%qd = (/ dble(c1), DOT_PRODUCT(xyz, self%mu(1:3,1)), DOT_PRODUCT(xyz, self%mu(1:3,2)), DOT_PRODUCT(xyz, self%mu(1:3,3)) /)

end subroutine simplectic2quatd

!--------------------------------------------------------------------------!
recursive function quatArrayLpd(self, v) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatArrayLpd
  !! author: MDG
  !! version: 1.0
  !! date: 01/03/20
  !!
  !! actively rotate a unit vector by an array of unit quaternions, L_p = p v p* (double precision)

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)    :: self
   !! input quaternion
  real(kind=dbl),intent(in)              :: v(3)
   !! input vector to be rotated
  real(kind=dbl)                         :: res(3,self%n)
   !! output vector

  type(Quaternion_T)                     :: qv, rqv, q, cq
  integer(kind=irg)                      :: i

  qv%qd = (/ 0.D0, v(1), v(2), v(3) /)
  qv%s = 'd'
  do i=1,self%n
    q = extractfromQuaternionArray(self, i)
    cq = q%quatconjg()
    rqv = quatmult(q, quatmult(qv, cq) )
    res(1:3,i) = rqv%qd(2:4)
  end do

end function quatArrayLpd

!--------------------------------------------------------------------------!
recursive function extractfromQuaternionArray(self, i) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: extractfromQuaternionArray
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! extract a quaternion from an array of quaternions

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(in)   :: self
   !! input quaternion array
  integer(kind=irg), intent(in)         :: i
   !! quaternion to be extracted
  type(Quaternion_T)                    :: res
   !! extracted quaternion

  type(IO_T)                            :: Message

  if (i.le.self%n) then
    res%s = self%s
    if (self%s.eq.'s') then
      res%q(:) = self%q(:,i)
    else
      res%qd(:) = self%qd(:,i)
    end if
  else
    call Message%printWarning('extractfromQuaternionArray: requested quaternion index larger than array size', &
                              (/'   ---> returning empty quaternion'/) )
    if (self%s.eq.'s') then
      res = Quaternion_T( q = (/ 0.0, 0.0, 0.0, 0.0 /) )
    else
      res = Quaternion_T( qd = (/ 0.D0, 0.D0, 0.D0, 0.D0 /) )
    end if
  end if

end function extractfromQuaternionArray

!--------------------------------------------------------------------------!
recursive subroutine insertQuatintoArray(self, i, q)
!DEC$ ATTRIBUTES DLLEXPORT :: insertQuatintoArray
  !! author: MDG
  !! version: 1.0
  !! date: 01/23/20
  !!
  !! insert a quaternion into an array of quaternions

use mod_io

IMPLICIT NONE

  class(QuaternionArray_T),intent(inout):: self
   !! input quaternion array
  integer(kind=irg), intent(in)         :: i
   !! quaternion to be extracted
  type(Quaternion_T), intent(in)        :: q
   !! extracted quaternion

  type(IO_T)                            :: Message

  if (i.le.self%n) then
    if (self%s.eq.'s') then
      self%q(:,i) = q%get_quats()
    else
      self%qd(:,i) = q%get_quatd()
    end if
  else
    call Message%printWarning('extractfromQuaternionArray: requested quaternion index larger than array size', &
                              (/'   ---> no quaternion inserted'/) )
  end if

end subroutine insertQuatintoArray

!--------------------------------------------------------------------------!
recursive function extractfromQuaternion3DArray(self, i) result (res)
!DEC$ ATTRIBUTES DLLEXPORT :: extractfromQuaternion3DArray
  !! author: MDG
  !! version: 1.0
  !! date: 06/03/21
  !!
  !! extract a quaternion from an array of quaternions

use mod_io

IMPLICIT NONE

  class(Quaternion3DArray_T),intent(in) :: self
   !! input quaternion array
  integer(kind=irg), intent(in)         :: i(3)
   !! quaternion to be extracted
  type(Quaternion_T)                    :: res
   !! extracted quaternion

  type(IO_T)                            :: Message

  if ( (i(1).le.self%n(1)) .and. (i(2).le.self%n(2)) .and. (i(3).le.self%n(3)) ) then
    res%s = self%s
    if (self%s.eq.'s') then
      res%q(:) = self%q(:,i(1),i(2),i(3))
    else
      res%qd(:) = self%qd(:,i(1),i(2),i(3))
    end if
  else
    call Message%printWarning('extractfromQuaternion3DArray: requested quaternion index larger than array size', &
                              (/'   ---> returning empty quaternion'/) )
    if (self%s.eq.'s') then
      res = Quaternion_T( q = (/ 0.0, 0.0, 0.0, 0.0 /) )
    else
      res = Quaternion_T( qd = (/ 0.D0, 0.D0, 0.D0, 0.D0 /) )
    end if
  end if

end function extractfromQuaternion3DArray

!--------------------------------------------------------------------------!
recursive subroutine insertQuatinto3DArray(self, i, q)
!DEC$ ATTRIBUTES DLLEXPORT :: insertQuatinto3DArray
  !! author: MDG
  !! version: 1.0
  !! date: 06/03/21
  !!
  !! insert a quaternion into an array of quaternions

use mod_io

IMPLICIT NONE

  class(Quaternion3DArray_T),intent(inout):: self
   !! input quaternion array
  integer(kind=irg), intent(in)           :: i(3)
   !! quaternion to be extracted
  type(Quaternion_T), intent(in)          :: q
   !! extracted quaternion

  type(IO_T)                              :: Message

  if ( (i(1).le.self%n(1)) .and. (i(2).le.self%n(2)) .and. (i(3).le.self%n(3)) ) then
    if (self%s.eq.'s') then
      self%q(:,i(1),i(2),i(3)) = q%get_quats()
    else
      self%qd(:,i(1),i(2),i(3)) = q%get_quatd()
    end if
  else
    call Message%printWarning('extractfromQuaternion3DArray: requested quaternion index larger than array size', &
                              (/'   ---> no quaternion inserted'/) )
  end if

end subroutine insertQuatinto3DArray

!--------------------------------------------------------------------------!
! pure recursive function quatslerp(self, qb, n) result(res)
recursive function quatslerp(self, qb, n) result(res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatslerp
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! return an array of interpolated quaternions

IMPLICIT NONE

  class(Quaternion_T),intent(in)         :: self   ! = qa
   !! input quaternion (start)
  class(Quaternion_T),intent(in)         :: qb
   !! input quaternion (end)
  integer(kind=irg),intent(in)           :: n
   !! number of steps in the interpolation
  type(Quaternion_T)                     :: res(n)
   !! output interpolated quaternion list

  type(Quaternion_T)                     :: cqa
  real(kind=sgl)                         :: theta, phi, dphi, s
  real(kind=dbl)                         :: thetad, phid, dphid, sd
  integer(kind=irg)                      :: i

  if (self%s.eq.'s') then
      do i=1,n
        res(i)%q = (/ 0.0, 0.0, 0.0, 0.0 /)
        res(i)%s = 's'
      end do
      cqa = quatconjg(self)
      theta = acos( quatinnerproduct(qb, cqa ))
      if (theta.ne.0.0) then
        s = 1.0/sin(theta)
        dphi = theta/real(n-1)

        do i=1,n
          phi = real(i-1)*dphi
          res(i) = quatsmult(self, sin(theta-phi)*s ) + quatsmult(qb, sin(phi)*s )
        end do
      else
        do i=1,n
          res(i) = self
        end do
      end if
  else
      do i=1,n
        res(i)%qd = (/ 0.D0, 0.D0, 0.D0, 0.D0 /)
        res(i)%s = 'd'
      end do
      cqa = quatconjg(self)
      thetad = acos( quatinnerproduct(qb, cqa ))
      if (thetad.ne.0.D0) then
        sd = 1.D0/sin(theta)
        dphi = theta/dble(n-1)

        do i=1,n
          phi = dble(i-1)*dphi
          res(i) = quatsmultd(self, sin(theta-phi)*sd ) + quatsmultd(qb, sin(phi)*sd )
        end do
      else
        do i=1,n
          res(i) = self
        end do
      end if
  end if

end function quatslerp

!--------------------------------------------------------------------------
recursive function quatsequal(self, qb) result(res)
!DEC$ ATTRIBUTES DLLEXPORT :: quatsequal
  !! author: MDG
  !! version: 1.0
  !! date: 01/06/20
  !!
  !! quaternion comparison (double precision)

IMPLICIT NONE

  class(Quaternion_T),intent(in)    :: self, qb
   !! input quaternions
  logical                           :: res

  type(Quaternion_T)                :: diff

  real(kind=sgl)                    :: d, eps=1.0e-7
  real(kind=dbl)                    :: dd, epsd=1.0e-12

  res = .TRUE.
  diff = self - qb

  if (self%s.eq.'s') then
    d = maxval( abs( diff%q(:) ) )
    if (d.gt.eps) res = .FALSE.
  else
    dd = maxval( abs( diff%qd(:) ) )
    if (dd.gt.epsd) res = .FALSE.
  end if

end function quatsequal

!--------------------------------------------------------------------------
recursive function generateRandomArray(n, s, seed, northern) result(res)
!DEC$ ATTRIBUTES DLLEXPORT :: generateRandomArray
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! generate an array of random unit quaternions (single/double precision)

use mod_rng

  integer(kind=irg), intent(in)       :: n
   !! number of unut quaternions to be generated
  character(1), intent(in)            :: s
   !! single 's' or double 'd' precision ?
  type(rng_t), intent(inout)          :: seed
   !! a seed number for the Marsaglia random number generator
  logical, intent(in), OPTIONAL       :: northern

  type(QuaternionArray_T)             :: res
  type(Quaternion_T)                  :: q
  integer(kind=irg)                   :: i
  logical                             :: pos

  pos = .FALSE.
  if (present(northern)) then
    if (northern.eqv..TRUE.) pos = .TRUE.
  end if

  res%s = s
  if (s.eq.'s') then
    allocate(res%q(4,n))
  else
    allocate(res%qd(4,n))
  end if
  res%n = n

  do i=1,n
    q = quat_Marsaglia(seed)
    if (pos.eqv..TRUE.) then
      if (q%qd(1).lt.0.0) q%qd = -q%qd
    end if
    if (s.eq.'s') then
      res%q(:,i) = sngl(q%qd(:))
    else
      res%qd(:,i) = q%qd(:)
    end if
  end do

end function generateRandomArray

!--------------------------------------------------------------------------!
recursive function quat_Marsaglia(seed) result(q)
!DEC$ ATTRIBUTES DLLEXPORT :: quat_Marsaglia

use mod_rng

IMPLICIT NONE

type(rng_t),INTENT(INOUT)           :: seed
!f2py intent(in,out) ::  seed
type(Quaternion_T)                  :: q

real(kind=dbl)                      :: x1,x2,y1,y2,s1,s2

x1 = 2.D0*rng_uniform(seed)-1.D0
y1 = 2.D0*rng_uniform(seed)-1.D0
s1 = x1*x1+y1*y1
if (s1.gt.1.D0) then
  do while (s1.gt.1.D0)
    x1 = 2.D0*rng_uniform(seed)-1.D0
    x2 = 2.D0*rng_uniform(seed)-1.D0
    s1 = x1*x1+y1*y1
  end do
end if

x2 = 2.D0*rng_uniform(seed)-1.D0
y2 = 2.D0*rng_uniform(seed)-1.D0
s2 = x2*x2+y2*y2
if (s2.gt.1.D0) then
  do while (s2.gt.1.D0)
    x2 = 2.D0*rng_uniform(seed)-1.D0
    y2 = 2.D0*rng_uniform(seed)-1.D0
    s2 = x2*x2+y2*y2
  end do
end if

s1 = sqrt( (1.D0-s2)/s2 )

q%qd = (/ x1, y1, x2*s1, y2*s1 /)
q%s = 'd'

end function quat_Marsaglia

!--------------------------------------------------------------------------
recursive subroutine QSym_Init_(self, pgnum, qsym)
!DEC$ ATTRIBUTES DLLEXPORT :: QSym_Init_
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! initialize the quaternion symmetry operators for a given rotational point group

use mod_symmetry
use mod_io

IMPLICIT NONE

class(QuaternionArray_T), INTENT(INOUT)   :: self
integer(kind=irg), INTENT(IN)             :: pgnum
type(QuaternionArray_T), INTENT(OUT)      :: qsym

type(IO_T)                                :: Message
integer(kind=irg)                         :: i, Nqsym, prot
real(kind=dbl), allocatable               :: Pm(:,:)

! here we need to analyze the rotational symmetry group, and copy the appropriate
! quaternion symmetry operators into a QuaternionArray_T class.

! first get the number of the rotational point group that corresponds to the crystal point group
prot = PGrot(pgnum)
! possible values for prot are: (/1,3,6,9,12,16,18,21,24,28,30/)
! corresponding to the point groups 1, 2, 222, 4, 422, 3, 32, 6, 622, 23, 432 and 532 respectively

!------------
! IMPORTANT NOTE: the original von Mises-Fischer (VMF) approach requires that q and -q are considered to
! be separate quaternions, so the original Matlab code included the negatives of all quaternion symmetry operators
! as well, leading to a cardinality of twice the rotational point group order.  It appears that we do not have to
! do so if we replace the exponential in the VMF by a hyperbolic cosine function, which would account directly
! for the q, -q duplicity... Alternatively, one can use the axial Watson distribution.
!------------

! identity operator is part of all point groups

! select statement for each individual rotational point group (see typedefs.f90 for SYM_Qsymop definitions)
select case (prot)
        case(1)         ! 1 (no additional symmetry elements)
                allocate(Pm(4,1))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 1

        case(3)         ! 2  (we'll assume that the two-fold axis lies along the e_y-axis)
                allocate(Pm(4,2))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 2
                Pm(1:4,2) = SYM_Qsymop(1:4,3)

        case(6)         ! 222
                allocate(Pm(4,4))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 4
                do i=2,4
                  Pm(1:4,i) = SYM_Qsymop(1:4,i)
                end do

        case(9)         ! 4
                allocate(Pm(4,4))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 4
                Pm(1:4,2) = SYM_Qsymop(1:4,4)
                Pm(1:4,3) = SYM_Qsymop(1:4,7)
                Pm(1:4,4) = SYM_Qsymop(1:4,10)

        case(12)        ! 422
                allocate(Pm(4,8))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 8
                Pm(1:4,2) = SYM_Qsymop(1:4,4)
                Pm(1:4,3) = SYM_Qsymop(1:4,7)
                Pm(1:4,4) = SYM_Qsymop(1:4,10)
                Pm(1:4,5) = SYM_Qsymop(1:4,2)
                Pm(1:4,6) = SYM_Qsymop(1:4,3)
                Pm(1:4,7) = SYM_Qsymop(1:4,11)
                Pm(1:4,8) = SYM_Qsymop(1:4,12)

        case(16)        ! 3
                allocate(Pm(4,3))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 3
                Pm(1:4,2) = SYM_Qsymop(1:4,26)
                Pm(1:4,3) = SYM_Qsymop(1:4,28)

        case(18)        ! 32 (needs special handling)
                allocate(Pm(4,6))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 6
                Pm(1:4,2) = SYM_Qsymop(1:4,26)
                Pm(1:4,3) = SYM_Qsymop(1:4,28)
                Pm(1:4,4) = SYM_Qsymop(1:4,30)
                Pm(1:4,5) = SYM_Qsymop(1:4,32)
                Pm(1:4,6) = SYM_Qsymop(1:4,34)

        case(21)        ! 6
                allocate(Pm(4,6))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 6
                do i=25,29
                  Pm(1:4,i-23) = SYM_Qsymop(1:4,i)
                end do

        case(24)        ! 622
                allocate(Pm(4,6))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 12
                do i=25,35
                  Pm(1:4,i-23) = SYM_Qsymop(1:4,i)
                end do

        case(28)        ! 23
                allocate(Pm(4,12))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 12
                do i=2,4
                  Pm(1:4,i) = SYM_Qsymop(1:4,i)
                end do
                do i=17,24
                  Pm(1:4,4+(i-16)) = SYM_Qsymop(1:4,i)
                end do

        case(30)        ! 432
                allocate(Pm(4,24))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 24
                do i=2,24
                  Pm(1:4,i) = SYM_Qsymop(1:4,i)
                end do
        case(33)        ! 532
                allocate(Pm(4,60))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 60
                do i=2,60
                  Pm(1:4,i) = SYM_Qsymop(1:4,35+i)
                end do
        case(34)  ! 822
                allocate(Pm(4,16))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 16
                do i = 1,15
                  Pm(1:4,i+1) = SYM_Qsymop(1:4,95+i)
                end do
        case(35)  ! 1022
                allocate(Pm(4,20))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 20
                do i = 1,19
                  Pm(1:4,i+1) = SYM_Qsymop(1:4,110+i)
                end do
        case(36)  ! 1222
                allocate(Pm(4,24))
                Pm(1:4,1) = SYM_Qsymop(1:4,1)
                Nqsym = 24
                do i = 1,23
                  Pm(1:4,i+1) = SYM_Qsymop(1:4,129+i)
                end do

        case default    ! this should never happen ...
                write (*,*) 'requested rotational point group ', prot
                call Message%printError('QSym_Init','unknown rotational point group number')
end select

! and initialize the quatenrion array class
qsym = QuaternionArray_T( n = Nqsym, nthreads = 1, qd = Pm )

end subroutine QSym_Init_

!--------------------------------------------------------------------------
recursive function getQnumber_(self) result(num)
!DEC$ ATTRIBUTES DLLEXPORT :: getQnumber_
  !! author: MDG
  !! version: 1.0
  !! date: 01/08/20
  !!
  !! returns the number of quaternions in the QuaternionArray_T class

IMPLICIT NONE

class(QuaternionArray_T), INTENT(INOUT)   :: self
integer(kind=irg)                         :: num

num = self%n

end function getQnumber_

!--------------------------------------------------------------------------
recursive function get3DQnumber_(self) result(num)
!DEC$ ATTRIBUTES DLLEXPORT :: get3DQnumber_
  !! author: MDG
  !! version: 1.0
  !! date: 07/18/21
  !!
  !! returns the number of quaternions in the Quaternion3DArray_T class

IMPLICIT NONE

class(Quaternion3DArray_T), INTENT(INOUT)    :: self
integer(kind=irg)                            :: num(3)

num = self%n

end function get3DQnumber_

!--------------------------------------------------------------------------
recursive subroutine deleteArray_(self)
!DEC$ ATTRIBUTES DLLEXPORT :: deleteArray_
  !! author: MDG
  !! version: 1.0
  !! date: 07/16/21
  !!
  !! deletes the current array of quaternions in this class

IMPLICIT NONE

class(QuaternionArray_T), INTENT(INOUT)   :: self

if (self%s.eq.'s') then
  if (allocated(self%q)) deallocate(self%q)
else
  if (allocated(self%qd)) deallocate(self%qd)
end if

self%n = 0

end subroutine deleteArray_

end module mod_quaternions

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text:
SUBROUTINE WQAGR(IWQTAGR)

  ! *** RWQAGR

  ! READ IN SPATIALLY AND/OR TEMPORALLY VARYING PARAMETERS FOR ALGAL
  ! GROWTH, RESP. & PREDATION RATES, AND BASE LIGHT EXTINCT. COEFF.
  ! (UNIT INWQAGR).

  ! CHANGE RECORD
  !  2011-08   PMC - THIS NEVER WORKED FOR TIME VARYING GROWTH RATES.
  !                  NEEDS TO BE FIXED!

  USE GLOBAL

  IMPLICIT NONE

  INTEGER :: IWQTAGR,I,M,MM

  CHARACTER TITLE(3)*79, AGRCONT*3
  WRITE(*,'(A)')' WQ: '//AGRFN
  OPEN(1,FILE=AGRFN,STATUS='UNKNOWN')
  OPEN(2,FILE=OUTDIR//'WQ3D.OUT',STATUS='UNKNOWN',POSITION='APPEND')

  IF( IWQTAGR == 0 )THEN
    READ(1,50) (TITLE(M),M=1,3)
    WRITE(2,999)
    WRITE(2,50) (TITLE(M),M=1,3)
  ENDIF
  WRITE(2,60)'* ALGAL KINETIC VALUE AT', IWQTAGR, &
      ' TH DAY FROM MODEL START'
  READ(1,999)
  READ(1,50) TITLE(1)
  WRITE(2,50) TITLE(1)
  DO I=1,IWQZ
  !
  !        READ(1,51) MM,WQPMC(I),WQPMD(I),WQPMG(I),WQBMRC(I),
  !
    READ(1,*) MM, WQPMC(I),WQPMD(I),WQPMG(I),WQPMM(I),WQBMRC(I), &
        WQBMRD(I),WQBMRG(I),WQBMRM(I),WQPRRC(I),WQPRRD(I), &
        WQPRRG(I),WQPRRM(I),WQKEB(I)
    WRITE(2,51) MM, WQPMC(I),WQPMD(I),WQPMG(I),WQPMM(I),WQBMRC(I), &
        WQBMRD(I),WQBMRG(I),WQBMRM(I),WQPRRC(I),WQPRRD(I), &
        WQPRRG(I),WQPRRM(I),WQKEB(I)
  ENDDO
  READ(1,52) IWQTAGR, AGRCONT
  WRITE(2,52) IWQTAGR, AGRCONT
  IF( AGRCONT == 'END' )THEN
    CLOSE(1)
    IWQAGR = 0
  ENDIF
  CLOSE(2)
    999 FORMAT(1X)
     50 FORMAT(A79)
     51 FORMAT(I8, 14F8.3)
     52 FORMAT(I7, 1X, A3)
     60 FORMAT(/, A24, I5, A24)
  RETURN

END

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