Chimie Théorique » Opt'n Path

MODULE Io_Module

! This module contains all variables related to IO

!----------------------------------------------------------------------

!  Copyright 2003-2014 Ecole Normale Supérieure de Lyon,

!  Centre National de la Recherche Scientifique,

!  Université Claude Bernard Lyon 1. All rights reserved.

!

!  This work is registered with the Agency for the Protection of Programs

!  as IDDN.FR.001.100009.000.S.P.2014.000.30625

!

!  Authors: P. Fleurat-Lessard, P. Dayal

!  Contact: optnpath@gmail.com

!

! This file is part of "Opt'n Path".

!

!  "Opt'n Path" 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.

!

!  "Opt'n Path" 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 Affero General Public License for more details.

!

!  You should have received a copy of the GNU Affero General Public License

!  along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>.

!

! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr,

! for commercial licensing opportunities.

!----------------------------------------------------------------------

  use VarTypes

  IMPLICIT NONE

  SAVE

  INTEGER(KINT) :: IOIN=11, IOOUT=12, IOCART=14

  INTEGER(KINT) :: IOGEOM=15, IODAT=16,IoGplot=17

  INTEGER(KINT), PARAMETER :: IOTMP=21,IOTMP2=22, IOTMP3=23

  INTEGER(KINT), PARAMETER :: IOERR=0

  CHARACTER(SCHARS) :: RunMode

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! System dependent delimiter for filename

! / on Linux; \ on windows, ...

  CHARACTER :: FileDelim

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

!  Some parameters for unit conversion

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  REAL(KREAL), PARAMETER :: au2eV=27.21183d0

  REAL(KREAL), PARAMETER :: ev2au= 1.d0/au2eV

  REAL(KREAL), PARAMETER :: au2kcal=627.509608d0

  REAL(KREAL), PARAMETER :: eV2kcal=23.06035d0

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! Variables for Gaussian input

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  TYPE (Input_line), POINTER :: Gauss_Root, Gauss_End, Gauss_Comment

  TYPE (Input_Line), POINTER :: Current, Previous

  CHARACTER(LCHARS) :: Gauss_Charge

  CHARACTER(LCHARS), ALLOCATABLE :: Gauss_paste(:)

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! Variables for MOPAC input

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  TYPE (Input_line), POINTER :: Mopac_Root, Mopac_End, Mopac_Comment

  TYPE (Input_Line), POINTER :: CurCom

  CHARACTER(LCHARS) :: Mopac_EndGeom

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! Variables for VASP input/output

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  CHARACTER(LCHARS) :: Vasp_Title, Vasp_Types, Vasp_comment, Vasp_direct

  CHARACTER(LCHARS) :: Vasp_Types_User

  REAL(KREAL) :: vasp_Param

  CHARACTER(4), ALLOCATABLE :: FFF(:,:) !(3,na)

  INTEGER(KINT) :: NbTypes

  INTEGER(KINT), PARAMETER :: MaxType=100

  CHARACTER(2) :: Attypes(MaxType)='  '

! VASP5 is true when the POSCAR is in the new POSCAR file

  LOGICAL :: VASP5

! VASP_SelectD is true if Selective Dynamic is selected

  LOGICAL :: VASP_SelectD

! WriteVasp controls the printing of the images coordinates in POSCAR files.

  LOGICAL :: WriteVasp

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! Variables for SIESTA input

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  TYPE (Input_line), POINTER :: Siesta_Input

  TYPE (Input_line), POINTER :: Siesta_Comment_Species,Siesta_Comment_Coord

  TYPE (Input_Line), POINTER :: CurComSpec, CurComCoord

  CHARACTER(LCHARS) :: Siesta_Label, Siesta_CoordFile

! Number of species used in Siesta

  INTEGER(KINT) :: Siesta_NbSpecies

! Mass number for each species (atomic number)

  INTEGER(KINT), ALLOCATABLE :: Siesta_SpeciesMass(:) ! NbSpecies

! Name of each species

  CHARACTER(LCHARS), ALLOCATABLE :: Siesta_SpeciesName(:) ! NbSpecies

! Species for each atom

  INTEGER(KINT), ALLOCATABLE :: IdxSpecies(:) ! NAt

! What to add at the end of each coordinate line

  CHARACTER(LCHARS), ALLOCATABLE :: Siesta_Paste(:) ! Nat

! This is the unit (ang or bohr) to read/write the coordinates

  REAL(KREAL) :: Siesta_Unit_Read, Siesta_Unit_Write

! The lattice constant in case we are in periodic calculation

  REAL(KREAL) :: Siesta_LatticeConstant,Siesta_lat_unit

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! For debug

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  CHARACTER(132) :: DebugFile='Path.valid'

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! For Printing

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  CHARACTER(LCHARS) :: PathName

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! For Energy+Gradient calculations

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! CalcName: Prefix for the files used for the energy and gradient calculations

  CHARACTER(LCHARS) :: CalcName

! ISuffix: Suffix for the input file

  CHARACTER(LCHARS) :: ISuffix

! OSuffix: suffix for the output file.

  CHARACTER(LCHARS) :: OSuffix

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!

! For printing energies

!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! Name of the unit used by internally by the 'engine' program

  CHARACTER(SCHARS) :: UnitProg="au"

! Conversion factor from energy program to kcal/mol

  REAL(KREAL) :: ConvE

END MODULE IO_MODULE