vas.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 (KIND=c_int) FUNCTION read_vas(vas_f, lvas, navas, nbsvas, is_npt) bind (C,NAME='read_vas_')
 
!
! Lecture of atom types and coordinates - VASP trajectory
!
 
USE parameters
 
IMPLICIT NONE
 
LOGICAL :: isok
INTEGER :: nvas
INTEGER (KIND=c_int), INTENT(IN) :: lvas, navas, is_npt
INTEGER (KIND=c_int), DIMENSION(NSP), INTENT(IN) :: nbsvas
CHARACTER (KIND=c_char), DIMENSION(*), INTENT(IN) :: vas_f
CHARACTER (LEN=lvas) :: vas_file
 
do i=1, lvas
  vas_file(i:i) = vas_f(i)
enddo
 
read_vas=1
 
inquire (file=vas_file, exist=isok)
if (isok) then
 
  open (unit=20, file=vas_file, action='read', status='old', err=001)
  ns=0
  na=navas
  nvas=test_vas(20, na)
  if (nvas.ge.1) then
    rewind(20)
    if (allocated(fullpos)) deallocate(fullpos)
    allocate (fullpos(na,3,ns), stat=err)
    if (err .ne. 0) then
      call show_error ("Impossible to allocate memory"//char(0), &
                       "Function: read_vas"//char(0), "Table: FULLPOS"//char(0))
    endif
    if (allocated(tab_of_type)) deallocate(tab_of_type)
    allocate (tab_of_type(na), stat=err)
    if (err .ne. 0) then
      call show_error ("Impossible to allocate memory"//char(0), &
                       "Function: read_vas"//char(0), "Table: TAB_OF_TYPE"//char(0))
    endif
    do i=1, nvas
      read (20, *, err=002)
    enddo
    do i=1, ns
     ! Read the 'Konfig' line
      read (20, *, err=002)
      l=1
      do j=1, nsp
        do k=1, nbsvas(j)
           read (20, *, err=002) fullpos(l,1,i), fullpos(l,2,i), fullpos(l,3,i)
           tab_of_type(l)= label(j)
           l=l+1
         enddo
      enddo
    enddo
    if (is_npt .eq. 1) call send_steps (ns)
    read_vas=0
  else
    read_vas=2
  endif
 
  002 continue
 
  close (20)
 
  001 continue
 
endif
 
CONTAINS
 
INTEGER FUNCTION test_vas(UNITFILE, NATL)
 
USE parameters
 
IMPLICIT NONE
INTEGER, INTENT(IN) :: unitfile, natl
INTEGER :: lenf
INTEGER :: eof
 
rewind(unitfile)
eof=0
lenf=0
do while (eof .eq. 0)
  read (unitfile, *, iostat=eof)
  lenf=lenf+1
enddo
lenf=lenf-1
 
 if (mod(lenf-7,natl+1) .eq. 0) then
  ns=(lenf-7)/(natl+1)
  test_vas=7
else if (mod(lenf-6,natl+1) .eq. 0) then
  ns=(lenf-6)/(natl+1)
  test_vas=6
else if (mod(lenf-5,natl+1) .eq. 0) then
  ns=(lenf-5)/(natl+1)
  test_vas=5
else
  test_vas=0
endif
 
END FUNCTION
 
END FUNCTION