!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2017  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!
MODULE qs_integrate_potential_low
   USE ao_util,                         ONLY: exp_radius_very_extended
   USE cell_types,                      ONLY: cell_type
   USE cube_utils,                      ONLY: compute_cube_center,&
                                              cube_info_type,&
                                              return_cube,&
                                              return_cube_nonortho
   USE d3_poly,                         ONLY: poly_d32cp2k
   USE gauss_colloc,                    ONLY: integrateGaussFull
   USE kinds,                           ONLY: dp,&
                                              int_8
   USE mathconstants,                   ONLY: fac
   USE orbital_pointers,                ONLY: coset,&
                                              current_maxl,&
                                              ncoset
   USE realspace_grid_types,            ONLY: realspace_grid_type
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.

   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_integrate_potential_low'

! *** Don't include this routines directly, use the interface to
! *** qs_integrate_potential

   PUBLIC :: integrate_pgf_product_rspace

CONTAINS

! **************************************************************************************************
!> \brief low level function to compute matrix elements of primitive gaussian functions
!> \param la_max ...
!> \param zeta ...
!> \param la_min ...
!> \param lb_max ...
!> \param zetb ...
!> \param lb_min ...
!> \param ra ...
!> \param rab ...
!> \param rab2 ...
!> \param rsgrid ...
!> \param cell ...
!> \param cube_info ...
!> \param hab ...
!> \param pab ...
!> \param o1 ...
!> \param o2 ...
!> \param eps_gvg_rspace ...
!> \param calculate_forces ...
!> \param hdab ...
!> \param hadb ...
!> \param force_a ...
!> \param force_b ...
!> \param compute_tau ...
!> \param map_consistent ...
!> \param collocate_rho0 ...
!> \param rpgf0_s ...
!> \param use_virial ...
!> \param my_virial_a ...
!> \param my_virial_b ...
!> \param a_hdab ...
!> \param use_subpatch ...
!> \param subpatch_pattern ...
! **************************************************************************************************
   SUBROUTINE integrate_pgf_product_rspace(la_max, zeta, la_min, &
                                           lb_max, zetb, lb_min, &
                                           ra, rab, rab2, rsgrid, cell, &
                                           cube_info, hab, pab, o1, o2, &
                                           eps_gvg_rspace, &
                                           calculate_forces, hdab, hadb, force_a, force_b, &
                                           compute_tau, map_consistent, &
                                           collocate_rho0, rpgf0_s, use_virial, my_virial_a, &
                                           my_virial_b, a_hdab, use_subpatch, subpatch_pattern)

      INTEGER, INTENT(IN)                      :: la_max
      REAL(KIND=dp), INTENT(IN)                :: zeta
      INTEGER, INTENT(IN)                      :: la_min, lb_max
      REAL(KIND=dp), INTENT(IN)                :: zetb
      INTEGER, INTENT(IN)                      :: lb_min
      REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: ra, rab
      REAL(KIND=dp), INTENT(IN)                :: rab2
      TYPE(realspace_grid_type), POINTER       :: rsgrid
      TYPE(cell_type), POINTER                 :: cell
      TYPE(cube_info_type), INTENT(IN)         :: cube_info
      REAL(KIND=dp), DIMENSION(:, :), POINTER  :: hab
      REAL(KIND=dp), DIMENSION(:, :), &
         OPTIONAL, POINTER                      :: pab
      INTEGER, INTENT(IN)                      :: o1, o2
      REAL(KIND=dp), INTENT(IN)                :: eps_gvg_rspace
      LOGICAL, INTENT(IN)                      :: calculate_forces
      REAL(KIND=dp), DIMENSION(:, :, :), &
         OPTIONAL, POINTER                      :: hdab, hadb
      REAL(KIND=dp), DIMENSION(3), &
         INTENT(INOUT), OPTIONAL                :: force_a, force_b
      LOGICAL, INTENT(IN), OPTIONAL            :: compute_tau, map_consistent, &
                                                  collocate_rho0
      REAL(dp), INTENT(IN), OPTIONAL           :: rpgf0_s
      LOGICAL, INTENT(IN), OPTIONAL            :: use_virial
      REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL  :: my_virial_a, my_virial_b
      REAL(KIND=dp), DIMENSION(:, :, :, :), OPTIONAL, POINTER  :: a_hdab
      LOGICAL, OPTIONAL                        :: use_subpatch
      INTEGER(KIND=int_8), INTENT(IN), OPTIONAL :: subpatch_pattern

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

      INTEGER :: ax, ay, az, bx, by, bz, cmax, coef_max, gridbounds(2, 3), i, &
                 ico, icoef, ig, j, jco, la, la_max_local, la_min_local, lb, &
                 lb_cube_min, lb_max_local, lb_min_local, length, lxa, lxb, lxy, &
                 lxyz, lya, lyb, lza, lzb, offset, start, ub_cube_max
      INTEGER, DIMENSION(3)                    :: cubecenter, lb_cube, ng, &
                                                  ub_cube
      INTEGER, DIMENSION(:), POINTER           :: sphere_bounds
      LOGICAL                                  :: my_collocate_rho0, &
                                                  my_compute_tau, &
                                                  my_map_consistent, &
                                                  my_use_virial, &
                                                  subpatch_integrate
      REAL(KIND=dp) :: axpm0, cutoff, &
                       der_a(3), der_b(3), f, ftza, ftzb, pabval, pg, &
                       prefactor, radius, rpg, zetp
      REAL(KIND=dp), DIMENSION(3)              :: dr, rap, rb, rbp, roffset, rp
      REAL(KIND=dp), DIMENSION(:, :, :), &
         POINTER                                :: grid

      INTEGER :: lxp, lyp, lzp, lp, iaxis
      INTEGER, ALLOCATABLE, DIMENSION(:, :) :: map
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coef_xyz
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coef_xyt
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coef_xtt
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: pol_z
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: pol_y
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pol_x
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vab

      REAL(KIND=dp) :: t_exp_1, t_exp_2, t_exp_min_1, t_exp_min_2, t_exp_plus_1, t_exp_plus_2

      subpatch_integrate = .FALSE.

      IF (PRESENT(use_subpatch)) THEN
         IF (use_subpatch) THEN
            subpatch_integrate = .TRUE.
            CPASSERT(PRESENT(subpatch_pattern))
         ENDIF
      ENDIF

      IF (PRESENT(use_virial)) THEN
         my_use_virial = use_virial
      ELSE
         my_use_virial = .FALSE.
      ENDIF

      ! my_compute_tau defaults to .FALSE.
      ! IF (.true.) it will compute 0.5 * (nabla x_a).(v(r) nabla x_b)
      IF (PRESENT(compute_tau)) THEN
         my_compute_tau = compute_tau
      ELSE
         my_compute_tau = .FALSE.
      ENDIF

      ! use identical radii for integrate and collocate ?
      IF (PRESENT(map_consistent)) THEN
         my_map_consistent = map_consistent
      ELSE
         my_map_consistent = .FALSE.
      ENDIF

      IF (PRESENT(collocate_rho0) .AND. PRESENT(rpgf0_s)) THEN
         my_collocate_rho0 = collocate_rho0
      ELSE
         my_collocate_rho0 = .FALSE.
      END IF

      IF (calculate_forces) THEN
         la_max_local = la_max+1 ! needed for the derivative of the gaussian, unimportant which one
         la_min_local = MAX(la_min-1, 0) ! just in case the la_min,lb_min is not zero
         lb_min_local = MAX(lb_min-1, 0)
         lb_max_local = lb_max
         IF (my_use_virial) THEN
            la_max_local = la_max_local+1
            lb_max_local = lb_max_local+1
         ENDIF
      ELSE
         la_max_local = la_max
         la_min_local = la_min
         lb_min_local = lb_min
         lb_max_local = lb_max
      END IF

      IF (my_compute_tau) THEN
         la_max_local = la_max_local+1
         lb_max_local = lb_max_local+1
         la_min_local = MAX(la_min_local-1, 0)
         lb_min_local = MAX(lb_min_local-1, 0)
      ENDIF

      coef_max = la_max_local+lb_max_local+1
      zetp = zeta+zetb
      f = zetb/zetp
      prefactor = EXP(-zeta*f*rab2)
!   *** position of the gaussian product
      rap(:) = f*rab(:)
      rbp(:) = rap(:)-rab(:)
      rp(:) = ra(:)+rap(:) ! this is the gaussian center in real coordinates
      rb(:) = ra(:)+rab(:)

      IF (my_map_consistent) THEN ! still assumes that eps_gvg_rspace=eps_rho_rspace
         cutoff = 1.0_dp
         radius = exp_radius_very_extended(la_min, la_max, lb_min, lb_max, ra=ra, rb=rb, rp=rp, &
                                           zetp=zetp, eps=eps_gvg_rspace, prefactor=prefactor, cutoff=cutoff)
      ELSE IF (my_collocate_rho0) THEN
         cutoff = 0.0_dp
         prefactor = 1.0_dp
         radius = rpgf0_s
      ELSE
         cutoff = 1.0_dp
         IF (PRESENT(pab)) THEN
            radius = exp_radius_very_extended(la_min, la_max, lb_min, lb_max, pab, o1, o2, ra, rb, rp, &
                                              zetp, eps_gvg_rspace, prefactor, cutoff)
         ELSE
            radius = exp_radius_very_extended(la_min, la_max, lb_min, lb_max, ra=ra, rb=rb, rp=rp, &
                                              zetp=zetp, eps=eps_gvg_rspace, prefactor=prefactor, cutoff=cutoff)
         ENDIF
      ENDIF

      IF (radius == 0.0_dp) THEN
         RETURN
      ENDIF

      ng(:) = rsgrid%desc%npts(:)
      grid => rsgrid%r(:, :, :)
      ALLOCATE (vab(ncoset(la_max_local), ncoset(lb_max_local)))
      vab = 0.0_dp

      ! the likely call is integrate_ortho
      IF (.NOT. subpatch_integrate) THEN
         IF (rsgrid%desc%orthorhombic) THEN
            CALL integrate_ortho()
         ELSE
            CALL integrate_general_wings()
         END IF
      ELSE
         CALL integrate_general_subpatch()
      END IF

!   *** vab contains all the information needed to find the elements of hab
!   *** and optionally of derivatives of these elements

      ftza = 2.0_dp*zeta
      ftzb = 2.0_dp*zetb

      DO la = la_min, la_max
         DO ax = 0, la
            DO ay = 0, la-ax
               az = la-ax-ay
               ico = coset(ax, ay, az)
               DO lb = lb_min, lb_max
                  DO bx = 0, lb
                     DO by = 0, lb-bx
                        bz = lb-bx-by
                        jco = coset(bx, by, bz)
                        IF (.NOT. my_compute_tau) THEN
                           axpm0 = vab(ico, jco)
                        ELSE
                           axpm0 = 0.5_dp*(ax*bx*vab(coset(MAX(ax-1, 0), ay, az), coset(MAX(bx-1, 0), by, bz))+ &
                                           ay*by*vab(coset(ax, MAX(ay-1, 0), az), coset(bx, MAX(by-1, 0), bz))+ &
                                           az*bz*vab(coset(ax, ay, MAX(az-1, 0)), coset(bx, by, MAX(bz-1, 0))) &
                                           -ftza*bx*vab(coset(ax+1, ay, az), coset(MAX(bx-1, 0), by, bz)) &
                                           -ftza*by*vab(coset(ax, ay+1, az), coset(bx, MAX(by-1, 0), bz)) &
                                           -ftza*bz*vab(coset(ax, ay, az+1), coset(bx, by, MAX(bz-1, 0))) &
                                           -ax*ftzb*vab(coset(MAX(ax-1, 0), ay, az), coset(bx+1, by, bz)) &
                                           -ay*ftzb*vab(coset(ax, MAX(ay-1, 0), az), coset(bx, by+1, bz)) &
                                           -az*ftzb*vab(coset(ax, ay, MAX(az-1, 0)), coset(bx, by, bz+1))+ &
                                           ftza*ftzb*vab(coset(ax+1, ay, az), coset(bx+1, by, bz))+ &
                                           ftza*ftzb*vab(coset(ax, ay+1, az), coset(bx, by+1, bz))+ &
                                           ftza*ftzb*vab(coset(ax, ay, az+1), coset(bx, by, bz+1)))
                        ENDIF
                        hab(o1+ico, o2+jco) = hab(o1+ico, o2+jco)+axpm0
                        IF (calculate_forces .AND. PRESENT(force_a)) THEN
                           IF (my_compute_tau) THEN
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*ax*bx
                              CALL force_update( &
                                 force_a, force_b, rab, pabval, ftza, ftzb, MAX(ax-1, 0), ay, az, MAX(bx-1, 0), by, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*ay*by
                              CALL force_update( &
                                 force_a, force_b, rab, pabval, ftza, ftzb, ax, MAX(ay-1, 0), az, bx, MAX(by-1, 0), bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*az*bz
                              CALL force_update( &
                                 force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, MAX(az-1, 0), bx, by, MAX(bz-1, 0), vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ftza*bx)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax+1, ay, az, MAX(bx-1, 0), by, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ftza*by)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay+1, az, bx, MAX(by-1, 0), bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ftza*bz)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, az+1, bx, by, MAX(bz-1, 0), vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ax*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, MAX(ax-1, 0), ay, az, bx+1, by, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ay*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, MAX(ay-1, 0), az, bx, by+1, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(-az*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, MAX(az-1, 0), bx, by, bz+1, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(ftza*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax+1, ay, az, bx+1, by, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(ftza*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay+1, az, bx, by+1, bz, vab)
                              pabval = pab(o1+ico, o2+jco)*0.5_dp*(ftza*ftzb)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, az+1, bx, by, bz+1, vab)
                           ELSE
                              pabval = pab(o1+ico, o2+jco)
                              CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
                              IF (my_use_virial) THEN
                                 CALL virial_update(my_virial_a, my_virial_b, rab, pabval, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
                              ENDIF
                           ENDIF
                        END IF
                        IF (calculate_forces .AND. PRESENT(hdab)) THEN
                           der_a(1:3) = 0.0_dp
                           der_b(1:3) = 0.0_dp
                           CALL hab_derivatives(der_a, der_b, rab, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
                           hdab(1:3, o1+ico, o2+jco) = der_a(1:3)
                           hadb(1:3, o1+ico, o2+jco) = der_b(1:3)
                           pabval = 1.0_dp
                           IF (my_use_virial .AND. PRESENT(a_hdab)) THEN
                              my_virial_a = 0.0_dp
                              my_virial_b = 0.0_dp
                              CALL virial_update(my_virial_a, my_virial_b, rab, pabval, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
                              DO j = 1, 3
                                 a_hdab(1:3, j, o1+ico, o2+jco) = a_hdab(1:3, j, o1+ico, o2+jco)+my_virial_a(1:3, j)
                              END DO
                           ENDIF
                        END IF
                     END DO
                  END DO
               END DO
            END DO
         END DO
      END DO
      DEALLOCATE (vab)

   CONTAINS

! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE integrate_ortho()

         CALL return_cube(cube_info, radius, lb_cube, ub_cube, sphere_bounds)
         cmax = MAXVAL(ub_cube)

         dr(1) = rsgrid%desc%dh(1, 1)
         dr(2) = rsgrid%desc%dh(2, 2)
         dr(3) = rsgrid%desc%dh(3, 3)

         gridbounds(1, 1) = LBOUND(GRID, 1)
         gridbounds(2, 1) = UBOUND(GRID, 1)
         gridbounds(1, 2) = LBOUND(GRID, 2)
         gridbounds(2, 2) = UBOUND(GRID, 2)
         gridbounds(1, 3) = LBOUND(GRID, 3)
         gridbounds(2, 3) = UBOUND(GRID, 3)

         CALL compute_cube_center(cubecenter, rsgrid%desc, zeta, zetb, ra, rab)
         roffset(:) = rp(:)-REAL(cubecenter(:), dp)*dr(:)
         lb_cube_min = MINVAL(lb_cube(:))
         ub_cube_max = MAXVAL(ub_cube(:))

!   *** a mapping so that the ig corresponds to the right grid point, also with pbc
         ALLOCATE (map(-cmax:cmax, 3))
         DO i = 1, 3
            IF (rsgrid%desc%perd(i) == 1) THEN
               start = lb_cube(i)
               DO
                  offset = MODULO(cubecenter(i)+start, ng(i))+1-start
                  length = MIN(ub_cube(i), ng(i)-offset)-start
                  DO ig = start, start+length
                     map(ig, i) = ig+offset
                  END DO
                  IF (start+length .GE. ub_cube(i)) EXIT
                  start = start+length+1
               END DO
            ELSE
               ! this takes partial grid + border regions into account
               offset = MODULO(cubecenter(i)+lb_cube(i)+rsgrid%desc%lb(i)-rsgrid%lb_local(i), ng(i))+1-lb_cube(i)
               ! check for out of bounds
               IF (ub_cube(i)+offset > UBOUND(grid, i) .OR. lb_cube(i)+offset < LBOUND(grid, i)) THEN
                  CPABORT("")
               ENDIF
               DO ig = lb_cube(i), ub_cube(i)
                  map(ig, i) = ig+offset
               END DO
            END IF
         ENDDO

         lp = la_max_local+lb_max_local
         ALLOCATE (coef_xyz(((lp+1)*(lp+2)*(lp+3))/6))
         ALLOCATE (pol_z(1:2, 0:lp, -cmax:0))
         ALLOCATE (pol_y(1:2, 0:lp, -cmax:0))
         ALLOCATE (pol_x(0:lp, -cmax:cmax))

#include "prep.f90"

         CALL call_integrate()

         CALL call_to_xyz_to_vab(prefactor, coef_xyz, lp, la_max_local, lb_max_local, &
                                 rp, ra, rab, vab, coset, la_min_local, &
                                 lb_min_local, current_maxl, ncoset(la_max_local), ncoset(lb_max_local))

         DEALLOCATE (coef_xyz)
         DEALLOCATE (pol_z)
         DEALLOCATE (pol_y)
         DEALLOCATE (pol_x)
         DEALLOCATE (map)
      END SUBROUTINE integrate_ortho

! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE call_integrate()

         SELECT CASE (lp)
         CASE (0)
            CALL integrate_core_0(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (1)
            CALL integrate_core_1(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (2)
            CALL integrate_core_2(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (3)
            CALL integrate_core_3(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (4)
            CALL integrate_core_4(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (5)
            CALL integrate_core_5(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (6)
            CALL integrate_core_6(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (7)
            CALL integrate_core_7(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (8)
            CALL integrate_core_8(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE (9)
            CALL integrate_core_9(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                  map(-cmax, 1), sphere_bounds(1), cmax, gridbounds(1, 1))
         CASE DEFAULT
            CALL integrate_core_default(grid(1, 1, 1), coef_xyz(1), pol_x(0, -cmax), pol_y(1, 0, -cmax), pol_z(1, 0, -cmax), &
                                        map(-cmax, 1), sphere_bounds(1), lp, cmax, gridbounds(1, 1))
         END SELECT

      END SUBROUTINE call_integrate

! **************************************************************************************************
! general optimized routine, not called for orthogonal cells
! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE integrate_general_opt()
      INTEGER :: i, i_index, il, ilx, ily, ilz, index_max(3), index_min(3), ismax, ismin, j, &
         j_index, jl, jlx, jly, jlz, k, k_index, kl, klx, kly, klz, lpx, lpy, lpz, lx, ly, lz, &
         offset(3)
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: grid_map
      INTEGER, ALLOCATABLE, DIMENSION(:, :, :)           :: coef_map
      REAL(KIND=dp)                                      :: a, b, c, d, di, dip, dj, djp, dk, dkp, &
                                                            exp0i, exp1i, exp2i, gp(3), gridval, &
                                                            hmatgrid(3, 3), pointj(3), pointk(3), &
                                                            v(3)
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: coef_ijk
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: hmatgridp

!
! transform P_{lxp,lyp,lzp} into a P_{lip,ljp,lkp} such that
! sum_{lxp,lyp,lzp} P_{lxp,lyp,lzp} (x-x_p)**lxp (y-y_p)**lyp (z-z_p)**lzp =
! sum_{lip,ljp,lkp} P_{lip,ljp,lkp} (i-i_p)**lip (j-j_p)**ljp (k-k_p)**lkp
!

         lp = la_max_local+lb_max_local
         ALLOCATE (coef_xyz(((lp+1)*(lp+2)*(lp+3))/6))
         ALLOCATE (coef_ijk(((lp+1)*(lp+2)*(lp+3))/6))
         ALLOCATE (coef_xyt(((lp+1)*(lp+2))/2))
         ALLOCATE (coef_xtt(0:lp))

         ! aux mapping array to simplify life
         ALLOCATE (coef_map(0:lp, 0:lp, 0:lp))
         coef_map = HUGE(coef_map)
         lxyz = 0
         DO lzp = 0, lp
         DO lyp = 0, lp-lzp
         DO lxp = 0, lp-lzp-lyp
            lxyz = lxyz+1
            coef_map(lxp, lyp, lzp) = lxyz
         ENDDO
         ENDDO
         ENDDO

         ! cell hmat in grid points
         hmatgrid(:, 1) = cell%hmat(:, 1)/ng(1)
         hmatgrid(:, 2) = cell%hmat(:, 2)/ng(2)
         hmatgrid(:, 3) = cell%hmat(:, 3)/ng(3)

         ! center in grid coords
         gp = MATMUL(cell%h_inv, rp)*ng

         ! added bt matt
         cubecenter(:) = FLOOR(gp)

         !t2=nanotime_ia32()
         !write(*,*) t2-t1
         !t1=nanotime_ia32()

         CALL return_cube_nonortho(cube_info, radius, index_min, index_max, rp)

         offset(:) = MODULO(index_min(:)+rsgrid%desc%lb(:)-rsgrid%lb_local(:), ng(:))+1

         ALLOCATE (grid_map(index_min(1):index_max(1)))
         DO i = index_min(1), index_max(1)
            grid_map(i) = MODULO(i, ng(1))+1
            IF (rsgrid%desc%perd(1) == 1) THEN
               grid_map(i) = MODULO(i, ng(1))+1
            ELSE
               grid_map(i) = i-index_min(1)+offset(1)
            ENDIF
         ENDDO

         coef_ijk = 0.0_dp

         ! go over the grid, but cycle if the point is not within the radius
         DO k = index_min(3), index_max(3)
            dk = k-gp(3)
            pointk = hmatgrid(:, 3)*dk

            ! allow for generalised rs grids
            IF (rsgrid%desc%perd(3) == 1) THEN
               k_index = MODULO(k, ng(3))+1
            ELSE
               k_index = k-index_min(3)+offset(3)
            ENDIF

            coef_xyt = 0.0_dp

            DO j = index_min(2), index_max(2)
               dj = j-gp(2)
               pointj = pointk+hmatgrid(:, 2)*dj
               IF (rsgrid%desc%perd(2) == 1) THEN
                  j_index = MODULO(j, ng(2))+1
               ELSE
                  j_index = j-index_min(2)+offset(2)
               ENDIF

               coef_xtt = 0.0_dp

               ! find bounds for the inner loop
               ! based on a quadratic equation in i
               ! a*i**2+b*i+c=radius**2
               v = pointj-gp(1)*hmatgrid(:, 1)
               a = DOT_PRODUCT(hmatgrid(:, 1), hmatgrid(:, 1))
               b = 2*DOT_PRODUCT(v, hmatgrid(:, 1))
               c = DOT_PRODUCT(v, v)
               d = b*b-4*a*(c-radius**2)

               IF (d < 0) THEN
                  CYCLE
               ELSE
                  d = SQRT(d)
                  ismin = CEILING((-b-d)/(2*a))
                  ismax = FLOOR((-b+d)/(2*a))
               ENDIF
               ! prepare for computing -zetp*rsq
               a = -zetp*a
               b = -zetp*b
               c = -zetp*c
               i = ismin-1
               exp2i = EXP((a*i+b)*i+c)
               exp1i = EXP(2*a*i+a+b)
               exp0i = EXP(2*a)

               coef_xtt = 0.0_dp

               DO i = ismin, ismax
                  di = i-gp(1)

                  exp2i = exp2i*exp1i
                  exp1i = exp1i*exp0i

                  i_index = grid_map(i)
                  gridval = grid(i_index, j_index, k_index)*exp2i

                  dip = 1.0_dp
                  DO il = 0, lp
                     coef_xtt(il) = coef_xtt(il)+gridval*dip
                     dip = dip*di
                  ENDDO
               ENDDO

               lxy = 0
               djp = 1.0_dp
               DO jl = 0, lp
                  DO il = 0, lp-jl
                     lxy = lxy+1
                     coef_xyt(lxy) = coef_xyt(lxy)+coef_xtt(il)*djp
                  ENDDO
                  djp = djp*dj
               ENDDO

            ENDDO

            lxyz = 0
            dkp = 1.0_dp
            DO kl = 0, lp
               lxy = 0
               DO jl = 0, lp-kl
                  DO il = 0, lp-kl-jl
                     lxyz = lxyz+1; lxy = lxy+1
                     coef_ijk(lxyz) = coef_ijk(lxyz)+dkp*coef_xyt(lxy)
                  ENDDO
                  lxy = lxy+kl
               ENDDO
               dkp = dkp*dk
            ENDDO

         ENDDO

         ! transform using multinomials
         ALLOCATE (hmatgridp(3, 3, 0:lp))
         hmatgridp(:, :, 0) = 1.0_dp
         DO k = 1, lp
            hmatgridp(:, :, k) = hmatgridp(:, :, k-1)*hmatgrid(:, :)
         ENDDO

         coef_xyz = 0.0_dp
         lpx = lp
         DO klx = 0, lpx
         DO jlx = 0, lpx-klx
         DO ilx = 0, lpx-klx-jlx
            lx = ilx+jlx+klx
            lpy = lp-lx
            DO kly = 0, lpy
            DO jly = 0, lpy-kly
            DO ily = 0, lpy-kly-jly
               ly = ily+jly+kly
               lpz = lp-lx-ly
               DO klz = 0, lpz
               DO jlz = 0, lpz-klz
               DO ilz = 0, lpz-klz-jlz
                  lz = ilz+jlz+klz

                  il = ilx+ily+ilz
                  jl = jlx+jly+jlz
                  kl = klx+kly+klz
                  coef_xyz(coef_map(lx, ly, lz)) = &
                     coef_xyz(coef_map(lx, ly, lz))+coef_ijk(coef_map(il, jl, kl))* &
                     hmatgridp(1, 1, ilx)*hmatgridp(1, 2, jlx)*hmatgridp(1, 3, klx)* &
                     hmatgridp(2, 1, ily)*hmatgridp(2, 2, jly)*hmatgridp(2, 3, kly)* &
                     hmatgridp(3, 1, ilz)*hmatgridp(3, 2, jlz)*hmatgridp(3, 3, klz)* &
                     fac(lx)*fac(ly)*fac(lz)/ &
                     (fac(ilx)*fac(ily)*fac(ilz)*fac(jlx)*fac(jly)*fac(jlz)*fac(klx)*fac(kly)*fac(klz))
               ENDDO
               ENDDO
               ENDDO
            ENDDO
            ENDDO
            ENDDO
         ENDDO
         ENDDO
         ENDDO

         CALL call_to_xyz_to_vab(prefactor, coef_xyz, lp, la_max_local, lb_max_local, &
                                 rp, ra, rab, vab, coset, la_min_local, &
                                 lb_min_local, current_maxl, ncoset(la_max_local), &
                                 ncoset(lb_max_local))

         ! deallocation needed to pass around a pgi bug..
         DEALLOCATE (hmatgridp)
         DEALLOCATE (grid_map)
         DEALLOCATE (coef_map)
         DEALLOCATE (coef_xtt)
         DEALLOCATE (coef_xyt)
         DEALLOCATE (coef_ijk)
         DEALLOCATE (coef_xyz)
      END SUBROUTINE integrate_general_opt

! **************************************************************************************************

! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE integrate_general_subpatch()
      INTEGER, DIMENSION(2, 3)                           :: local_b
      INTEGER, DIMENSION(3)                              :: local_s, periodic
      REAL(dp), DIMENSION((la_max_local+lb_max_local+1)*&
         (la_max_local+lb_max_local+2)*(&
         la_max_local+lb_max_local+3)/6)                 :: poly_d3

         periodic = 1 ! cell%perd
         lp = la_max_local+lb_max_local
         local_b(1, :) = rsgrid%lb_real-rsgrid%desc%lb
         local_b(2, :) = rsgrid%ub_real-rsgrid%desc%lb
         local_s = rsgrid%lb_real-rsgrid%lb_local
         IF (BTEST(subpatch_pattern, 0)) local_b(1, 1) = local_b(1, 1)-rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 1)) local_b(2, 1) = local_b(2, 1)+rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 2)) local_b(1, 2) = local_b(1, 2)-rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 3)) local_b(2, 2) = local_b(2, 2)+rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 4)) local_b(1, 3) = local_b(1, 3)-rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 5)) local_b(2, 3) = local_b(2, 3)+rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 0)) local_s(1) = local_s(1)-rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 2)) local_s(2) = local_s(2)-rsgrid%desc%border
         IF (BTEST(subpatch_pattern, 4)) local_s(3) = local_s(3)-rsgrid%desc%border
         CALL integrateGaussFull(h=cell%hmat, h_inv=cell%h_inv, &
                                 grid=grid, poly=poly_d3, alphai=zetp, posi=rp, max_r2=radius*radius, &
                                 periodic=periodic, gdim=ng, local_bounds=local_b, local_shift=local_s, &
                                 scale=rsgrid%desc%ngpts/ABS(cell%deth))
         ! defaults: local_shift=(/0,0,0/),poly_shift=(/0.0_dp,0.0_dp,0.0_dp/),scale=1.0_dp,
         ALLOCATE (coef_xyz(((lp+1)*(lp+2)*(lp+3))/6))
         CALL poly_d32cp2k(coef_xyz, lp, poly_d3)
         CALL call_to_xyz_to_vab(prefactor, coef_xyz, lp, la_max_local, lb_max_local, &
                                 rp, ra, rab, vab, coset, la_min_local, lb_min_local, &
                                 current_maxl, ncoset(la_max_local), &
                                 ncoset(lb_max_local))

         DEALLOCATE (coef_xyz)
      END SUBROUTINE

! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE integrate_general_wings()
      INTEGER                                            :: periodic(3)
      INTEGER, DIMENSION(2, 3)                           :: local_b
      REAL(dp), DIMENSION((la_max_local+lb_max_local+1)*&
         (la_max_local+lb_max_local+2)*(&
         la_max_local+lb_max_local+3)/6)                 :: poly_d3
      REAL(dp), DIMENSION(3)                             :: local_shift, rShifted

         periodic = 1 ! cell%perd
         local_b(1, :) = 0
         local_b(2, :) = MIN(rsgrid%desc%npts-1, rsgrid%ub_local-rsgrid%lb_local)
         local_shift = REAL(rsgrid%desc%lb-rsgrid%lb_local, dp)/REAL(rsgrid%desc%npts, dp)
         rShifted(1) = rp(1)+cell%hmat(1, 1)*local_shift(1) &
                       +cell%hmat(1, 2)*local_shift(2) &
                       +cell%hmat(1, 3)*local_shift(3)
         rShifted(2) = rp(2)+cell%hmat(2, 1)*local_shift(1) &
                       +cell%hmat(2, 2)*local_shift(2) &
                       +cell%hmat(2, 3)*local_shift(3)
         rShifted(3) = rp(3)+cell%hmat(3, 1)*local_shift(1) &
                       +cell%hmat(3, 2)*local_shift(2) &
                       +cell%hmat(3, 3)*local_shift(3)
         lp = la_max_local+lb_max_local
         CALL integrateGaussFull(h=cell%hmat, h_inv=cell%h_inv, &
                                 grid=grid, poly=poly_d3, alphai=zetp, posi=rShifted, &
                                 max_r2=radius*radius, &
                                 periodic=periodic, gdim=ng, local_bounds=local_b, &
                                 scale=rsgrid%desc%ngpts/ABS(cell%deth))
         ! defaults: local_shift=(/0,0,0/),poly_shift=(/0.0_dp,0.0_dp,0.0_dp/),scale=1.0_dp,
         ALLOCATE (coef_xyz(((lp+1)*(lp+2)*(lp+3))/6))
         CALL poly_d32cp2k(coef_xyz, lp, poly_d3)
         CALL call_to_xyz_to_vab(prefactor, coef_xyz, lp, la_max_local, lb_max_local, &
                                 rp, ra, rab, vab, coset, la_min_local, lb_min_local, &
                                 current_maxl, ncoset(la_max_local), ncoset(lb_max_local))

         DEALLOCATE (coef_xyz)
      END SUBROUTINE

! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
      SUBROUTINE integrate_general()
      INTEGER                                            :: i, index_max(3), index_min(3), &
                                                            ipoint(3), j, k
      REAL(KIND=dp)                                      :: gridval, point(3)

         CALL return_cube_nonortho(cube_info, radius, index_min, index_max, rp)

         ! go over the grid, but cycle if the point is not within the radius
         DO k = index_min(3), index_max(3)
         DO j = index_min(2), index_max(2)
         DO i = index_min(1), index_max(1)
            ! point in real space
            point = MATMUL(cell%hmat, REAL((/i, j, k/), KIND=dp)/ng)
            ! skip if outside of the sphere
            IF (SUM((point-rp)**2) > radius**2) CYCLE
            ! point on the grid (including pbc)
            ipoint = MODULO((/i, j, k/), ng)+1
            ! integrate on the grid
            gridval = grid(ipoint(1), ipoint(2), ipoint(3))
            CALL primitive_integrate(point, gridval)
         ENDDO
         ENDDO
         ENDDO
      END SUBROUTINE integrate_general

! **************************************************************************************************
!> \brief ...
!> \param point ...
!> \param gridval ...
! **************************************************************************************************
      SUBROUTINE primitive_integrate(point, gridval)
      REAL(KIND=dp)                                      :: point(3), gridval

      REAL(KIND=dp)                                      :: dra(3), drap(3), drb(3), drbp(3), myexp

         myexp = EXP(-zetp*SUM((point-rp)**2))*prefactor*gridval
         dra = point-ra
         drb = point-rb
         drap(1) = 1.0_dp
         DO lxa = 0, la_max_local
            drbp(1) = 1.0_dp
            DO lxb = 0, lb_max_local
               drap(2) = 1.0_dp
               DO lya = 0, la_max_local-lxa
                  drbp(2) = 1.0_dp
                  DO lyb = 0, lb_max_local-lxb
                     drap(3) = 1.0_dp
                     DO lza = 1, MAX(la_min_local-lxa-lya, 0)
                        drap(3) = drap(3)*dra(3)
                     ENDDO
                     DO lza = MAX(la_min_local-lxa-lya, 0), la_max_local-lxa-lya
                        drbp(3) = 1.0_dp
                        DO lzb = 1, MAX(lb_min_local-lxb-lyb, 0)
                           drbp(3) = drbp(3)*drb(3)
                        ENDDO
                        DO lzb = MAX(lb_min_local-lxb-lyb, 0), lb_max_local-lxb-lyb
                           ico = coset(lxa, lya, lza)
                           jco = coset(lxb, lyb, lzb)
                           vab(ico, jco) = vab(ico, jco)+myexp*PRODUCT(drap)*PRODUCT(drbp)
                           drbp(3) = drbp(3)*drb(3)
                        ENDDO
                        drap(3) = drap(3)*dra(3)
                     ENDDO
                     drbp(2) = drbp(2)*drb(2)
                  ENDDO
                  drap(2) = drap(2)*dra(2)
               ENDDO
               drbp(1) = drbp(1)*drb(1)
            ENDDO
            drap(1) = drap(1)*dra(1)
         ENDDO

      END SUBROUTINE

   END SUBROUTINE integrate_pgf_product_rspace

! **************************************************************************************************
!> \brief given a set of matrix elements, perform the correct contraction to obtain the virial
!> \param my_virial_a ...
!> \param my_virial_b ...
!> \param rab ...
!> \param pab ...
!> \param ftza ...
!> \param ftzb ...
!> \param ax ...
!> \param ay ...
!> \param az ...
!> \param bx ...
!> \param by ...
!> \param bz ...
!> \param vab ...
! **************************************************************************************************
   SUBROUTINE virial_update(my_virial_a, my_virial_b, rab, pab, &
                            ftza, ftzb, ax, ay, az, bx, by, bz, vab)
      REAL(KIND=dp), DIMENSION(3, 3), INTENT(INOUT)      :: my_virial_a, my_virial_b
      REAL(KIND=dp), DIMENSION(3), INTENT(IN)            :: rab
      REAL(KIND=dp), INTENT(IN)                          :: pab, ftza, ftzb
      INTEGER, INTENT(IN)                                :: ax, ay, az, bx, by, bz
      REAL(KIND=dp)                                      :: vab(:, :)

      my_virial_a(1, 1) = my_virial_a(1, 1) &
                          +pab*ftza*vab(coset(ax+2, ay, az), coset(bx, by, bz)) &
                          -pab*REAL(ax, dp)*vab(coset(MAX(0, ax-1)+1, ay, az), coset(bx, by, bz))
      my_virial_a(1, 2) = my_virial_a(1, 2) &
                          +pab*ftza*vab(coset(ax+1, ay+1, az), coset(bx, by, bz)) &
                          -pab*REAL(ax, dp)*vab(coset(MAX(0, ax-1), ay+1, az), coset(bx, by, bz))
      my_virial_a(1, 3) = my_virial_a(1, 3) &
                          +pab*ftza*vab(coset(ax+1, ay, az+1), coset(bx, by, bz)) &
                          -pab*REAL(ax, dp)*vab(coset(MAX(0, ax-1), ay, az+1), coset(bx, by, bz))
      my_virial_a(2, 1) = my_virial_a(2, 1) &
                          +pab*ftza*vab(coset(ax+1, ay+1, az), coset(bx, by, bz)) &
                          -pab*REAL(ay, dp)*vab(coset(ax+1, MAX(0, ay-1), az), coset(bx, by, bz))
      my_virial_a(2, 2) = my_virial_a(2, 2) &
                          +pab*ftza*vab(coset(ax, ay+2, az), coset(bx, by, bz)) &
                          -pab*REAL(ay, dp)*vab(coset(ax, MAX(0, ay-1)+1, az), coset(bx, by, bz))
      my_virial_a(2, 3) = my_virial_a(2, 3) &
                          +pab*ftza*vab(coset(ax, ay+1, az+1), coset(bx, by, bz)) &
                          -pab*REAL(ay, dp)*vab(coset(ax, MAX(0, ay-1), az+1), coset(bx, by, bz))
      my_virial_a(3, 1) = my_virial_a(3, 1) &
                          +pab*ftza*vab(coset(ax+1, ay, az+1), coset(bx, by, bz)) &
                          -pab*REAL(az, dp)*vab(coset(ax+1, ay, MAX(0, az-1)), coset(bx, by, bz))
      my_virial_a(3, 2) = my_virial_a(3, 2) &
                          +pab*ftza*vab(coset(ax, ay+1, az+1), coset(bx, by, bz)) &
                          -pab*REAL(az, dp)*vab(coset(ax, ay+1, MAX(0, az-1)), coset(bx, by, bz))
      my_virial_a(3, 3) = my_virial_a(3, 3) &
                          +pab*ftza*vab(coset(ax, ay, az+2), coset(bx, by, bz)) &
                          -pab*REAL(az, dp)*vab(coset(ax, ay, MAX(0, az-1)+1), coset(bx, by, bz))

      my_virial_b(1, 1) = my_virial_b(1, 1)+pab*ftzb*( &
                          vab(coset(ax+2, ay, az), coset(bx, by, bz)) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(1) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(1) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(1)*rab(1)) &
                          -pab*REAL(bx, dp)*vab(coset(ax, ay, az), coset(MAX(0, bx-1)+1, by, bz))
      my_virial_b(1, 2) = my_virial_b(1, 2)+pab*ftzb*( &
                          vab(coset(ax+1, ay+1, az), coset(bx, by, bz)) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(1) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(2) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(1)*rab(2)) &
                          -pab*REAL(bx, dp)*vab(coset(ax, ay, az), coset(MAX(0, bx-1), by+1, bz))
      my_virial_b(1, 3) = my_virial_b(1, 3)+pab*ftzb*( &
                          vab(coset(ax+1, ay, az+1), coset(bx, by, bz)) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(1) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(3) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(1)*rab(3)) &
                          -pab*REAL(bx, dp)*vab(coset(ax, ay, az), coset(MAX(0, bx-1), by, bz+1))
      my_virial_b(2, 1) = my_virial_b(2, 1)+pab*ftzb*( &
                          vab(coset(ax+1, ay+1, az), coset(bx, by, bz)) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(2) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(1) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(2)*rab(1)) &
                          -pab*REAL(by, dp)*vab(coset(ax, ay, az), coset(bx+1, MAX(0, by-1), bz))
      my_virial_b(2, 2) = my_virial_b(2, 2)+pab*ftzb*( &
                          vab(coset(ax, ay+2, az), coset(bx, by, bz)) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(2) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(2) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(2)*rab(2)) &
                          -pab*REAL(by, dp)*vab(coset(ax, ay, az), coset(bx, MAX(0, by-1)+1, bz))
      my_virial_b(2, 3) = my_virial_b(2, 3)+pab*ftzb*( &
                          vab(coset(ax, ay+1, az+1), coset(bx, by, bz)) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(2) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(3) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(2)*rab(3)) &
                          -pab*REAL(by, dp)*vab(coset(ax, ay, az), coset(bx, MAX(0, by-1), bz+1))
      my_virial_b(3, 1) = my_virial_b(3, 1)+pab*ftzb*( &
                          vab(coset(ax+1, ay, az+1), coset(bx, by, bz)) &
                          -vab(coset(ax+1, ay, az), coset(bx, by, bz))*rab(3) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(1) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(3)*rab(1)) &
                          -pab*REAL(bz, dp)*vab(coset(ax, ay, az), coset(bx+1, by, MAX(0, bz-1)))
      my_virial_b(3, 2) = my_virial_b(3, 2)+pab*ftzb*( &
                          vab(coset(ax, ay+1, az+1), coset(bx, by, bz)) &
                          -vab(coset(ax, ay+1, az), coset(bx, by, bz))*rab(3) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(2) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(3)*rab(2)) &
                          -pab*REAL(bz, dp)*vab(coset(ax, ay, az), coset(bx, by+1, MAX(0, bz-1)))
      my_virial_b(3, 3) = my_virial_b(3, 3)+pab*ftzb*( &
                          vab(coset(ax, ay, az+2), coset(bx, by, bz)) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(3) &
                          -vab(coset(ax, ay, az+1), coset(bx, by, bz))*rab(3) &
                          +vab(coset(ax, ay, az), coset(bx, by, bz))*rab(3)*rab(3)) &
                          -pab*REAL(bz, dp)*vab(coset(ax, ay, az), coset(bx, by, MAX(0, bz-1)+1))

   END SUBROUTINE virial_update

! **************************************************************************************************
!> \brief given a bunch of matrix elements, performe the right contractions to obtain the forces
!> \param force_a ...
!> \param force_b ...
!> \param rab ...
!> \param pab ...
!> \param ftza ...
!> \param ftzb ...
!> \param ax ...
!> \param ay ...
!> \param az ...
!> \param bx ...
!> \param by ...
!> \param bz ...
!> \param vab ...
! **************************************************************************************************
   SUBROUTINE force_update(force_a, force_b, rab, pab, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
      REAL(KIND=dp), DIMENSION(3), INTENT(INOUT)         :: force_a, force_b
      REAL(KIND=dp), DIMENSION(3), INTENT(IN)            :: rab
      REAL(KIND=dp), INTENT(IN)                          :: pab, ftza, ftzb
      INTEGER, INTENT(IN)                                :: ax, ay, az, bx, by, bz
      REAL(KIND=dp)                                      :: vab(:, :)

      REAL(KIND=dp)                                      :: axm1, axp1, axpm0, aym1, ayp1, azm1, &
                                                            azp1, bxm1, bym1, bzm1

      axpm0 = vab(coset(ax, ay, az), coset(bx, by, bz))
      axp1 = vab(coset(ax+1, ay, az), coset(bx, by, bz))
      axm1 = vab(coset(MAX(0, ax-1), ay, az), coset(bx, by, bz))
      ayp1 = vab(coset(ax, ay+1, az), coset(bx, by, bz))
      aym1 = vab(coset(ax, MAX(0, ay-1), az), coset(bx, by, bz))
      azp1 = vab(coset(ax, ay, az+1), coset(bx, by, bz))
      azm1 = vab(coset(ax, ay, MAX(0, az-1)), coset(bx, by, bz))
      bxm1 = vab(coset(ax, ay, az), coset(MAX(0, bx-1), by, bz))
      bym1 = vab(coset(ax, ay, az), coset(bx, MAX(0, by-1), bz))
      bzm1 = vab(coset(ax, ay, az), coset(bx, by, MAX(0, bz-1)))
      force_a(1) = force_a(1)+pab*(ftza*axp1-REAL(ax, dp)*axm1)
      force_a(2) = force_a(2)+pab*(ftza*ayp1-REAL(ay, dp)*aym1)
      force_a(3) = force_a(3)+pab*(ftza*azp1-REAL(az, dp)*azm1)
      force_b(1) = force_b(1)+pab*(ftzb*(axp1-rab(1)*axpm0)-REAL(bx, dp)*bxm1)
      force_b(2) = force_b(2)+pab*(ftzb*(ayp1-rab(2)*axpm0)-REAL(by, dp)*bym1)
      force_b(3) = force_b(3)+pab*(ftzb*(azp1-rab(3)*axpm0)-REAL(bz, dp)*bzm1)

   END SUBROUTINE force_update

! **************************************************************************************************
!> \brief given a bunch of matrix elements perform the right contractions to obtain the
!>      derivatives of the hab matirx
!> \param der_a ...
!> \param der_b ...
!> \param rab ...
!> \param ftza ...
!> \param ftzb ...
!> \param ax ...
!> \param ay ...
!> \param az ...
!> \param bx ...
!> \param by ...
!> \param bz ...
!> \param vab ...
! **************************************************************************************************
   SUBROUTINE hab_derivatives(der_a, der_b, rab, ftza, ftzb, ax, ay, az, bx, by, bz, vab)
      REAL(KIND=dp), DIMENSION(3), INTENT(INOUT)         :: der_a, der_b
      REAL(KIND=dp), DIMENSION(3), INTENT(IN)            :: rab
      REAL(KIND=dp), INTENT(IN)                          :: ftza, ftzb
      INTEGER, INTENT(IN)                                :: ax, ay, az, bx, by, bz
      REAL(KIND=dp)                                      :: vab(:, :)

      REAL(KIND=dp)                                      :: axm1, axp1, axpm0, aym1, ayp1, azm1, &
                                                            azp1, bxm1, bym1, bzm1

      axpm0 = vab(coset(ax, ay, az), coset(bx, by, bz))
      axp1 = vab(coset(ax+1, ay, az), coset(bx, by, bz))
      axm1 = vab(coset(MAX(0, ax-1), ay, az), coset(bx, by, bz))
      ayp1 = vab(coset(ax, ay+1, az), coset(bx, by, bz))
      aym1 = vab(coset(ax, MAX(0, ay-1), az), coset(bx, by, bz))
      azp1 = vab(coset(ax, ay, az+1), coset(bx, by, bz))
      azm1 = vab(coset(ax, ay, MAX(0, az-1)), coset(bx, by, bz))
      bxm1 = vab(coset(ax, ay, az), coset(MAX(0, bx-1), by, bz))
      bym1 = vab(coset(ax, ay, az), coset(bx, MAX(0, by-1), bz))
      bzm1 = vab(coset(ax, ay, az), coset(bx, by, MAX(0, bz-1)))
      der_a(1) = (ftza*axp1-REAL(ax, dp)*axm1)
      der_a(2) = (ftza*ayp1-REAL(ay, dp)*aym1)
      der_a(3) = (ftza*azp1-REAL(az, dp)*azm1)
      der_b(1) = (ftzb*(axp1-rab(1)*axpm0)-REAL(bx, dp)*bxm1)
      der_b(2) = (ftzb*(ayp1-rab(2)*axpm0)-REAL(by, dp)*bym1)
      der_b(3) = (ftzb*(azp1-rab(3)*axpm0)-REAL(bz, dp)*bzm1)

   END SUBROUTINE hab_derivatives

END MODULE qs_integrate_potential_low
