allochem.F90

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!
! '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
!
 
INTEGER FUNCTION allochem ()
 
USE parameters
 
IMPLICIT NONE
 
grnum=16+5*nsp*nsp
sqnum=8+4*nsp*nsp
sknum=8+4*nsp*nsp
gqnum=grnum
bdnum=nsp*nsp
annum=nsp*nsp*nsp+nsp*nsp*nsp*nsp
if (nsp .eq. 2) then
  grnum=grnum+6
  sqnum=sqnum+8
  sknum=sknum+8
  gqnum=gqnum+6
endif
rinum=20*(nsp+1)
chnum=nsp+1
shnum=nsp+1
msnum=0
if (ns .gt. 1) msnum=14*nsp+6
 
if (allocated(nbspbs)) deallocate(nbspbs)
allocate(nbspbs(nsp+1), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: NBSPBS"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(tl)) deallocate(tl)
allocate(tl(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: TL"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(mass)) deallocate(mass)
allocate(mass(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: MASS"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(rvdw)) deallocate(rvdw)
allocate(rvdw(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: RVDW"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(atomid)) deallocate(atomid)
allocate(atomid(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: ATOMID"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(gr_cut)) deallocate(gr_cut)
allocate(gr_cut(nsp,nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: Gr_CUT"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(xi)) deallocate(xi)
allocate(xi(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: Xi"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(nscattl)) deallocate(nscattl)
allocate(nscattl(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: NSCATTL"//char(0))
  allochem = 0
  goto 001
endif
if (allocated(xscattl)) deallocate(xscattl)
allocate(xscattl(nsp), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: ALLOCHEM"//char(0), "Table: XSCATTL"//char(0))
  allochem = 0
  goto 001
endif
 
allochem = 1
 
001 continue
 
END FUNCTION