kpoint_transitional.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                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Datatype to translate between k-points (2d) and gamma-point (1d) code.
!> \note  In principle storing just the 2d pointer would be sufficient.
!>        However due to a bug in ifort with the deallocation of
!>        bounds-remapped pointers, we also have to store the original
!>        1d pointer used for allocation.
!>
!> \par History
!>      11.2014 created [Ole Schuett]
!> \author Ole Schuett
! **************************************************************************************************
MODULE kpoint_transitional
   USE cp_dbcsr_api,                    ONLY: dbcsr_p_type
   USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   PUBLIC :: kpoint_transitional_type, kpoint_transitional_release
   PUBLIC :: get_1d_pointer, get_2d_pointer, set_1d_pointer, set_2d_pointer
 
   TYPE kpoint_transitional_type
      PRIVATE
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ptr_1d => null()
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER        :: ptr_2d => null()
      LOGICAL                                               :: set_as_1d = .false.
   END TYPE kpoint_transitional_type
   TYPE kpoint_transitional_type …
 
CONTAINS
 
! **************************************************************************************************
!> \brief Smart getter, raises an error when called during a k-point calculation
!> \param this ...
!> \return ...
!> \author Ole Schuett
! **************************************************************************************************
   FUNCTION get_1d_pointer(this) RESULT(res)
      TYPE(kpoint_transitional_type)                     :: this
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: res
 
      IF (ASSOCIATED(this%ptr_1d)) THEN
         IF (SIZE(this%ptr_2d, 2) /= 1) &
            cpabort("Method not implemented for k-points")
      END IF
 
      res => this%ptr_1d
   FUNCTION get_1d_pointer(this) RESULT(res) …
   END FUNCTION get_1d_pointer
 
! **************************************************************************************************
!> \brief Simple getter, needed because of PRIVATE
!> \param this ...
!> \return ...
!> \author Ole Schuett
! **************************************************************************************************
   FUNCTION get_2d_pointer(this) RESULT(res)
      TYPE(kpoint_transitional_type)                     :: this
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: res
 
      res => this%ptr_2d
   FUNCTION get_2d_pointer(this) RESULT(res) …
   END FUNCTION get_2d_pointer
 
! **************************************************************************************************
!> \brief Assigns a 1D pointer
!> \param this ...
!> \param ptr_1d ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE set_1d_pointer(this, ptr_1d)
      TYPE(kpoint_transitional_type)                     :: this
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ptr_1d
 
      INTEGER                                            :: n
 
      IF (ASSOCIATED(ptr_1d)) THEN
         n = SIZE(ptr_1d)
         this%ptr_1d => ptr_1d
         this%ptr_2d(1:n, 1:1) => ptr_1d
         this%set_as_1d = .true.
      ELSE
         this%ptr_1d => null()
         this%ptr_2d => null()
      END IF
   SUBROUTINE set_1d_pointer(this, ptr_1d) …
   END SUBROUTINE set_1d_pointer
 
! **************************************************************************************************
!> \brief Assigns a 2D pointer
!> \param this ...
!> \param ptr_2d ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE set_2d_pointer(this, ptr_2d)
      TYPE(kpoint_transitional_type)                     :: this
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: ptr_2d
 
      IF (ASSOCIATED(ptr_2d)) THEN
         this%ptr_1d => ptr_2d(:, 1)
         this%ptr_2d => ptr_2d
         this%set_as_1d = .false.
      ELSE
         this%ptr_1d => null()
         this%ptr_2d => null()
      END IF
   SUBROUTINE set_2d_pointer(this, ptr_2d) …
   END SUBROUTINE set_2d_pointer
 
! **************************************************************************************************
!> \brief Release the matrix set, using the right pointer
!> \param this ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE kpoint_transitional_release(this)
      TYPE(kpoint_transitional_type)                     :: this
 
      IF (ASSOCIATED(this%ptr_1d)) THEN
         IF (this%set_as_1d) THEN
            CALL dbcsr_deallocate_matrix_set(this%ptr_1d)
         ELSE
            CALL dbcsr_deallocate_matrix_set(this%ptr_2d)
         END IF
      END IF
      NULLIFY (this%ptr_1d, this%ptr_2d)
   SUBROUTINE kpoint_transitional_release(this) …
   END SUBROUTINE kpoint_transitional_release
 
END MODULE kpoint_transitional