trj.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.
!
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! 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/>
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! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
!
 
 
INTEGER (KIND=c_int) FUNCTION read_trj (trj_f, ltrj, natrj, nbstrj, is_npt) bind (C,NAME='read_trj_')
 
!
! Lecture of atom types and coordinates - CPMD trajectory
!
 
USE parameters
 
IMPLICIT NONE
 
LOGICAL :: isok
INTEGER (KIND=c_int), INTENT(IN) :: ltrj, natrj, is_npt
INTEGER (KIND=c_int), DIMENSION(NSP), INTENT(IN) :: nbstrj
CHARACTER (KIND=c_char), DIMENSION(*), INTENT(IN) :: trj_f
CHARACTER (LEN=ltrj) :: trj_file
INTERFACE
INTEGER FUNCTION test_length(UNITFILE, NATL)
  INTEGER, INTENT(IN) :: unitfile, natl
END FUNCTION
END INTERFACE
 
do i=1, ltrj
  trj_file(i:i) = trj_f(i)
enddo
 
read_trj = 1
inquire (file=trj_file, exist=isok)
if (isok) then
 
  open (unit=20, file=trj_file, action='read', status='old', err=001)
  ns=0
  na=natrj
  ns=test_length(20, na)
  if (ns .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_trj"//char(0), "Table: FULLPOS"//char(0))
      read_trj=3
      goto 001
    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_trj"//char(0), "Table: TAB_OF_TYPE"//char(0))
      read_trj=3
      goto 001
    endif
    do i=1, ns
      l=1
      do j=1, nsp
        do k=1, nbstrj(j)
           read (20, *, err=002) z, fullpos(l,1,i), fullpos(l,2,i), fullpos(l,3,i)
           ! CPMD trajectory is in atomic units
           do m=1, 3
             fullpos(l,m,i)=angtobohr*fullpos(l,m,i)
           enddo
           tab_of_type(l)= label(j)
           l=l+1
         enddo
      enddo
    enddo
    if (is_npt .eq. 1) call send_steps (ns)
    read_trj=0
  else
    read_trj=2
  endif
 
  002 continue
 
  close (20)
 
  001 continue
 
endif
 
END FUNCTION