cp_linked_list_xc_deriv.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
 
MODULE cp_linked_list_xc_deriv
   USE xc_derivative_types, ONLY: xc_derivative_type, xc_derivative_p_type
#include "../base/base_uses.f90"
 
 
! **************************************************************************************************
!> \brief describes a generic linked list template.
!>      Linked list are supposed to always use pointers to the nodes for
!>      basically everything: a pointer to the node is a list, an element of
!>      the list, an iterator between the elment of the list.
!>      An empty list is represented by an unassociated pointer.
!> \par History
!>      1.2002 created
!>      4.2002 changed most of the methods, by making access to the list
!>             always through pointers (identifying pointer, list and iterators)
!>      6.2004 removed %initialized from list elements
!> \author Fawzi Mohamed
! **************************************************************************************************
      IMPLICIT NONE
      PRIVATE
 
      LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
 
 
!API type
         PUBLIC :: cp_sll_xc_deriv_type, cp_sll_xc_deriv_p_type
 
!API common methods
      PUBLIC :: cp_create, cp_dealloc, cp_next
!API special get
      PUBLIC :: cp_get_first_el, cp_get_rest, cp_get_length, cp_get_element_at, cp_to_array
!API special set
      PUBLIC :: cp_set_element_at
!API structure manipulation
      PUBLIC :: cp_insert, cp_remove_first_el, cp_remove_el, cp_remove_all
 
      !API underlying routines
 
         PUBLIC :: cp_sll_xc_deriv_create, cp_sll_xc_deriv_dealloc, &
                   cp_sll_xc_deriv_next, &
                   cp_sll_xc_deriv_get_length, &
                   cp_sll_xc_deriv_get_el_at, cp_sll_xc_deriv_set_el_at, &
                   cp_sll_xc_deriv_get_first_el, cp_sll_xc_deriv_get_rest, &
                   cp_sll_xc_deriv_insert_el, cp_sll_xc_deriv_insert_el_at, &
                   cp_sll_xc_deriv_rm_first_el, cp_sll_xc_deriv_rm_el_at, &
                   cp_sll_xc_deriv_rm_all_el, &
                   cp_sll_xc_deriv_to_array
 
! creation of an object (from a pointer)
      INTERFACE cp_create
            MODULE PROCEDURE cp_sll_xc_deriv_create
      END INTERFACE
! destruction of an object (from a pointer)
      INTERFACE cp_dealloc
            MODULE PROCEDURE cp_sll_xc_deriv_dealloc
      END INTERFACE
! iterates to the next element
      INTERFACE cp_next
            MODULE PROCEDURE cp_sll_xc_deriv_next
      END INTERFACE
! returns the first element
      INTERFACE cp_get_first_el
            MODULE PROCEDURE cp_sll_xc_deriv_get_first_el
      END INTERFACE
! returns the rest of the list
      INTERFACE cp_get_rest
            MODULE PROCEDURE cp_sll_xc_deriv_get_rest
      END INTERFACE
! returns the length of the list
      INTERFACE cp_get_length
            MODULE PROCEDURE cp_sll_xc_deriv_get_length
      END INTERFACE
! returns the element at the given position
      INTERFACE cp_get_element_at
            MODULE PROCEDURE cp_sll_xc_deriv_get_el_at
      END INTERFACE
! sets the element at the given position
      INTERFACE cp_set_element_at
            MODULE PROCEDURE cp_sll_xc_deriv_set_el_at
      END INTERFACE
! inserts one element call cp_insert(list,element,...)
      INTERFACE cp_insert
            MODULE PROCEDURE cp_sll_xc_deriv_insert_el
      END INTERFACE
      INTERFACE cp_insert_at
            MODULE PROCEDURE cp_sll_xc_deriv_insert_el_at
      END INTERFACE
! removes an element
      INTERFACE cp_remove_el
            MODULE PROCEDURE cp_sll_xc_deriv_rm_first_el, &
               cp_sll_xc_deriv_rm_el_at
      END INTERFACE
! removes the first el
      INTERFACE cp_remove_first_el
            MODULE PROCEDURE cp_sll_xc_deriv_rm_first_el
      END INTERFACE
! remove all the elements
      INTERFACE cp_remove_all
            MODULE PROCEDURE cp_sll_xc_deriv_rm_all_el
      END INTERFACE
! transorms the list in array
      INTERFACE cp_to_array
            module procedure cp_sll_xc_deriv_to_array
      END INTERFACE
 
! **************************************************************************************************
!> \brief represent a single linked list that stores pointers to the elements
!> \param first_el the element that is stored in this node.
!> \param rest the rest of the list
!>
!> \param empty true if the list pointer is not associated, if it points to
!>             to a not it is always false (as there is at least the
!>             first_el in the list)
!> \param length the number of elements in the list
!> \note
!>      List are alway accessed through pointers, so every node of the
!>      linked list can be seen as a list, its first element
!>      a pointer to the position before itself, in a very natural way:
!>      all the insertions take place before the actual element, and
!>      you still can insert an element at the end.
!>      This way I could identify nodes, lists and pointers between the
!>      elements of the list.
!>      Indexing is 1 based.
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         TYPE cp_sll_xc_deriv_type
            TYPE(xc_derivative_type), POINTER :: first_el  => null()
            TYPE(cp_sll_xc_deriv_type), POINTER :: rest => null()
         END TYPE cp_sll_xc_deriv_type
 
! **************************************************************************************************
!> \brief pointer to a linked list (to make arrays of pointers)
!> \param list the pointer to the list
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         TYPE cp_sll_xc_deriv_p_type
            TYPE(cp_sll_xc_deriv_type), POINTER :: list => null()
         END TYPE cp_sll_xc_deriv_p_type
 
      CONTAINS
 
      ! **************************************************************************************************
!> \brief private compare function
!> \param el1 ...
!> \param el2 ...
!> \return ...
! **************************************************************************************************
         function cp_sll_deriv_less_q(el1, el2) result(res)
            type(xc_derivative_type), INTENT(IN) :: el1, el2
            logical :: res
 
            integer :: i
 
            res = size(el1%split_desc) < size(el2%split_desc)
            if (size(el1%split_desc) == size(el2%split_desc)) then
               do i = 1, size(el1%split_desc)
                  if (el1%split_desc(i) /= el2%split_desc(i)) then
                     res = el1%split_desc(i) < el2%split_desc(i)
                     exit
                  end if
               end do
            end if
         end function cp_sll_deriv_less_q ! this comment prevents trailing whitespace
 
! =========== creation / destruction ========
 
! **************************************************************************************************
!> \brief allocates and initializes a single linked list
!> \param sll the single linked list to initialize
!> \param first_el the first element of this list
!> \param rest the following elements (if not given: empty)
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_create(sll, first_el, rest)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            TYPE(xc_derivative_type), POINTER, OPTIONAL :: first_el
            TYPE(cp_sll_xc_deriv_type), POINTER, OPTIONAL :: rest
 
            IF (.NOT. PRESENT(first_el)) THEN
               NULLIFY (sll)
               IF (PRESENT(rest)) sll => rest
            ELSE
               ALLOCATE (sll)
               sll%first_el =>first_el
               NULLIFY (sll%rest)
               IF (PRESENT(rest)) sll%rest => rest
            END IF
         END SUBROUTINE cp_sll_xc_deriv_create
 
! **************************************************************************************************
!> \brief deallocates the singly linked list starting at sll.
!>      Does not work if loops are present!
!> \param sll the list to be deallocated
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      does not deallocate the elements that are stored in the list
!>      check more?
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_dealloc(sll)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
 
            CALL cp_sll_xc_deriv_rm_all_el(sll)
         END SUBROUTINE cp_sll_xc_deriv_dealloc
 
! * low-level *
 
! **************************************************************************************************
!> \brief deallocates a node of a singly linked list (low level)
!> \param sll the node to be deallocated
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_dealloc_node(sll)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
 
            DEALLOCATE (sll)
         END SUBROUTINE cp_sll_xc_deriv_dealloc_node
 
! ============= get/set ============
 
! **************************************************************************************************
!> \brief returns the first element stored in the list
!> \param sll the single linked list to get the element from
!> \return ...
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_get_first_el(sll) RESULT(res)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            TYPE(xc_derivative_type), POINTER :: res
 
            res =>sll%first_el
         END FUNCTION cp_sll_xc_deriv_get_first_el
 
! **************************************************************************************************
!> \brief returns the rest of the list
!> \param sll the single linked list to get the rest from
!> \param iter how many times the call to rest should be iterated,
!>            defaults to 1; -1 means till end of the list.
!> \return ...
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      split the case iter=1 to make it more optimized?
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_get_rest(sll, iter) RESULT(res)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            INTEGER, OPTIONAL :: iter
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: res
 
            INTEGER :: i
 
            IF (.NOT. ASSOCIATED(sll)) THEN
               NULLIFY (res)
            ELSE
               IF (PRESENT(iter)) THEN
                  res => sll
                  DO i = 1, iter
                     IF (ASSOCIATED(res%rest)) THEN
                        res => res%rest
                     ELSE
                        cpabort("tried to go past end")
                     END IF
                  END DO
                  IF (iter == -1) THEN
                     DO
                        IF (.NOT. ASSOCIATED(res%rest)) EXIT
                        res => res%rest
                     END DO
                  END IF
               ELSE
                  res => sll%rest ! make the common case fast...
               END IF
            END IF
         END FUNCTION cp_sll_xc_deriv_get_rest
 
! **************************************************************************************************
!> \brief returns the length of the list
!> \param sll the list you want to know the length of
!> \return ...
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      slow (O(n))
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_get_length(sll) RESULT(res)
            TYPE(cp_sll_xc_deriv_type), pointer :: sll
            INTEGER ::res
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: iterator
 
            res = 0
            iterator => sll
            DO
               IF (ASSOCIATED(iterator)) THEN
                  res = res + 1
                  iterator => iterator%rest
               ELSE
                  EXIT
               END IF
            END DO
         END FUNCTION cp_sll_xc_deriv_get_length
 
! **************************************************************************************************
!> \brief returns the element at the given index
!> \param sll the list you get the element from
!> \param index the position of the element (stating at 1)
!> \return ...
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      slow (O(index))
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_get_el_at(sll, index) RESULT(res)
            TYPE(xc_derivative_type), POINTER :: res
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            INTEGER, INTENT(in) :: index
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: pos
 
            IF (index == -1) THEN
               pos => cp_sll_xc_deriv_get_rest(sll, iter=-1)
            ELSE
               pos => cp_sll_xc_deriv_get_rest(sll, iter=index - 1)
            END IF
            cpassert(ASSOCIATED(pos))
 
            res =>pos%first_el
         END FUNCTION cp_sll_xc_deriv_get_el_at
 
! **************************************************************************************************
!> \brief sets the element at the given index
!> \param sll the list you get the element from
!> \param index the position of the element (stating at 1)
!>             -1 means at the end
!> \param value the new element
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      slow (O(index))
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_set_el_at(sll, index, value)
            TYPE(xc_derivative_type), POINTER :: value
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            INTEGER, INTENT(in) :: index
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: pos
 
            IF (index == -1) THEN
               pos => cp_sll_xc_deriv_get_rest(sll, iter=-1)
            ELSE
               pos => cp_sll_xc_deriv_get_rest(sll, iter=index - 1)
            END IF
            cpassert(ASSOCIATED(pos))
 
            pos%first_el =>value
         END SUBROUTINE cp_sll_xc_deriv_set_el_at
 
! * iteration *
 
! **************************************************************************************************
!> \brief returns true if the actual element is valid (i.e. iterator ont at end)
!>      moves the iterator to the next element
!> \param iterator iterator that moves along the list
!> \param el_att the actual element (valid only if the function returns true)
!> \return ...
!> \par History
!>      none
!> \author Fawzi Mohamed
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_next(iterator, el_att) RESULT(res)
            TYPE(cp_sll_xc_deriv_type), POINTER :: iterator
            TYPE(xc_derivative_type), POINTER, OPTIONAL :: el_att
            LOGICAL :: res
 
            IF (ASSOCIATED(iterator)) THEN
               res = .true.
               if (present(el_att)) el_att =>iterator%first_el
               iterator => iterator%rest
            ELSE
               res = .false.
            END IF
         END FUNCTION cp_sll_xc_deriv_next
 
! ============ structure modifications ============
 
! **************************************************************************************************
!> \brief insert an element at the beginning of the list
!> \param sll the single linked list point at the beginning of which
!>           you want to add the element
!> \param el the element to add
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      fast (O(1))
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_insert_el(sll, el)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            TYPE(xc_derivative_type), POINTER:: el
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: newSlot
 
            NULLIFY (newslot)
 
            CALL cp_sll_xc_deriv_create(newslot, first_el=el, &
                                                rest=sll)
            sll => newslot
         END SUBROUTINE cp_sll_xc_deriv_insert_el
 
! **************************************************************************************************
!> \brief remove the first element of the linked list
!> \param sll the list whose first element has to be removed
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      fast (O(1))
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_rm_first_el(sll)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: node_to_rm
            node_to_rm => sll
 
            IF (ASSOCIATED(sll)) THEN
               sll => sll%rest
               CALL cp_sll_xc_deriv_dealloc_node(node_to_rm)
            ELSE
               cpabort("tried to remove first el of an empty list")
            END IF
         END SUBROUTINE cp_sll_xc_deriv_rm_first_el
 
! **************************************************************************************************
!> \brief inserts the element at the given index
!> \param sll the list you get the element from
!> \param el the new element
!> \param index the position of the element (stating at 1).
!>             If it is -1, it means at end
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      slow (O(index))
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_insert_el_at(sll, el, index)
            TYPE(xc_derivative_type), POINTER :: el
            INTEGER, INTENT(in) :: index
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: pos
 
            IF (index == 1) THEN
               CALL cp_sll_xc_deriv_insert_el(sll, el)
            ELSE
               IF (index == -1) THEN
                  pos => cp_sll_xc_deriv_get_rest(sll, iter=-1)
               ELSE
                  pos => cp_sll_xc_deriv_get_rest(sll, iter=index - 2)
               END IF
               cpassert(ASSOCIATED(pos))
               CALL cp_sll_xc_deriv_insert_el(pos%rest, el)
            END IF
         END SUBROUTINE cp_sll_xc_deriv_insert_el_at
 
! **************************************************************************************************
!> \brief removes the element at the given index
!> \param sll the list you get the element from
!> \param index the position of the element (stating at 1)
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      slow (O(index))
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_rm_el_at(sll, index)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            INTEGER, INTENT(in)::index
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: pos
 
            IF (index == 1) THEN
               CALL cp_sll_xc_deriv_rm_first_el(sll)
            ELSE
               IF (index == -1) THEN
                  pos => cp_sll_xc_deriv_get_rest(sll, iter=-1)
               ELSE
                  pos => cp_sll_xc_deriv_get_rest(sll, iter=index - 2)
               END IF
               cpassert(ASSOCIATED(pos))
               CALL cp_sll_xc_deriv_rm_first_el(pos%rest)
            END IF
         END SUBROUTINE cp_sll_xc_deriv_rm_el_at
 
! **************************************************************************************************
!> \brief removes all the elements from the list
!> \param sll the list that should be removed
!> \par History
!>      none
!> \author Fawzi Mohamed
!> \note
!>      check more?
! **************************************************************************************************
         SUBROUTINE cp_sll_xc_deriv_rm_all_el(sll)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
 
            TYPE(cp_sll_xc_deriv_type), POINTER :: next_node, actual_node
 
            actual_node => sll
            DO
               IF (.NOT. ASSOCIATED(actual_node)) EXIT
               next_node => actual_node%rest
               CALL cp_sll_xc_deriv_dealloc_node(actual_node)
               actual_node => next_node
            END DO
            NULLIFY (sll)
         END SUBROUTINE cp_sll_xc_deriv_rm_all_el
 
! **************************************************************************************************
!> \brief returns a newly allocated array with the same contents as
!>      the linked list
!> \param sll the list to transform in array
!> \return ...
!> \par History
!>      07.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
         FUNCTION cp_sll_xc_deriv_to_array(sll) RESULT(res)
            TYPE(cp_sll_xc_deriv_type), POINTER :: sll
            type(xc_derivative_p_type), DIMENSION(:), POINTER :: res
 
            INTEGER :: len, i
            LOGICAL :: ok
            TYPE(cp_sll_xc_deriv_type), POINTER :: iter
 
            len = cp_sll_xc_deriv_get_length(sll)
            ALLOCATE (res(len))
            iter => sll
            DO i = 1, len
               res(i) %deriv=>iter%first_el
               ok = cp_sll_xc_deriv_next(iter)
               cpassert(ok .OR. i == len)
            END DO
         END FUNCTION cp_sll_xc_deriv_to_array
END MODULE cp_linked_list_xc_deriv