allocmsd.F90

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! This file is part of the 'atomes' software.
!
! 'atomes' is free software: you can redistribute it and/or modify it under the terms
! of the GNU Affero General Public License as published by the Free Software Foundation,
! either version 3 of the License, or (at your option) any later version.
!
! 'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
! See the GNU General Public License for more details.
!
! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
! If not, see <https://www.gnu.org/licenses/>
!
! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
!
 
LOGICAL FUNCTION allocmsd()
 
USE parameters
 
if (allocated(d2i)) deallocate(d2i)
allocate(d2i(nsp,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: D2i"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(d2inac)) deallocate(d2inac)
allocate(d2inac(nsp,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: D2iNAC"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(d2dir)) deallocate(d2dir)
allocate(d2dir(nsp,6,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: D2dir"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(d2dirnac)) deallocate(d2dirnac)
allocate(d2dirnac(nsp,6,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: D2dir"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(dcte)) deallocate(dcte)
allocate(dcte(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: Dcte"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(cor)) deallocate(cor)
allocate(cor(3,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: COR"//char(0))
  allocmsd = .false.
  goto 001
endif
 
if (allocated(drift)) deallocate(drift)
allocate(drift(3,ns), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCMSD"//char(0), "Table: DRIFT"//char(0))
  allocmsd = .false.
  goto 001
endif
 
d2i(:,:)=0.0d0
d2inac(:,:)=0.0d0
d2dir(:,:,:) =0.0d0
d2dirnac(:,:,:) =0.0d0
dcte(:)=0.0d0
cor(:,:)=0.0d0
drift(:,:)=0.0d0
 
allocmsd=.true.
 
001 continue
 
END FUNCTION
 
SUBROUTINE deallocmsd
 
!
! Memory allocation for bond properties
!
 
USE parameters
 
if (allocated(d2i)) deallocate(d2i)
if (allocated(d2inac)) deallocate(d2inac)
if (allocated(d2dir)) deallocate(d2dir)
if (allocated(d2dirnac)) deallocate(d2dirnac)
if (allocated(dcte)) deallocate(dcte)
if (allocated(cor)) deallocate(cor)
if (allocated(drift)) deallocate(drift)
 
END SUBROUTINE