Chimie Théorique » Opt'n Path

MODULE Io_Module

! This module contains all variables related to IO

  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

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!

!  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

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!

! 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(:)

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!

! Variables for MOPAC input

!

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

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

  TYPE (Input_Line), POINTER :: CurCom

  CHARACTER(LCHARS) :: Mopac_EndGeom

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!

! Variables for VASP input/output

!

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

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

  REAL(KREAL) :: vasp_Param

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

  INTEGER(KINT) :: NbTypes

  INTEGER(KINT), PARAMETER :: MaxType=100

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

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

  LOGICAL :: WriteVasp

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!

! 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

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!

! For debug

!

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

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!

! For Printing

!

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

  CHARACTER(LCHARS) :: PathName

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!

! 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