mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.9 KiB
Fortran
48 lines
1.9 KiB
Fortran
!
|
|
! Copyright (C) 2003-2004 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
!--------------------------------------------------------------------------
|
|
MODULE formats
|
|
!---------------------------------------------------------------------------
|
|
!
|
|
! ... this module contains the I/O formats used by all NEB-routines
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
lattice_vectors = "(3(2X,F14.10),/,3(2X,F14.10),/,3(2X,F14.10))"
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
restart_first = "(3(2X,F14.10),3(2X,F14.10),3(2X,I1))", &
|
|
restart_others = "(3(2X,F14.10),3(2X,F14.10))"
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
velocities = "(3(2X,F14.10))", &
|
|
energy = "(2X,F16.8)"
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
dat_fmt = "(3(2X,F16.10))", &
|
|
int_fmt = "(2(2X,F16.10))", &
|
|
xyz_fmt = "(A2,3(2X,F14.10))", &
|
|
axsf_fmt = "(A2,6(2X,F14.10))"
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
scf_fmt = "(5X,'tcpu = ',F8.2," // &
|
|
& "'; self-consistency for image ', I3)", &
|
|
scf_fmt_para = "(5X,'cpu = ',I2,'; tcpu = ',F8.2," // &
|
|
& "'; self-consistency for image ', I3)", &
|
|
run_output = "(/,5X,'iteration:',I4,4X,'E activation ='," // &
|
|
& " F6.3,' eV',4X,'error =',F8.4,' eV / A'/)", &
|
|
run_output_T_const = "(/,5X,'iteration:',I4,4X,'temperature ='," // &
|
|
& " F8.2,' K',4X,'forces =',F8.4,' eV / A')", &
|
|
final_output = "(5X,'image: ',I2,' E tot = ',F16.8," // &
|
|
& "' eV error = ',F8.4,' eV / A')"
|
|
!
|
|
CHARACTER (LEN=*), PARAMETER :: &
|
|
stringfmt = "(5X,A,T35,' = ',A)"
|
|
!
|
|
END MODULE formats
|