Révision 8 src/Io_module.f90

Io_module.f90 (revision 8)
8 8
  SAVE
9 9

  
10 10
  INTEGER(KINT) :: IOIN=11, IOOUT=12, IOCART=14
11
  INTEGER(KINT) :: IOGEOM=15, IODAT=16
11
  INTEGER(KINT) :: IOGEOM=15, IODAT=16,IoGplot=17
12 12
  INTEGER(KINT), PARAMETER :: IOTMP=21,IOTMP2=22, IOTMP3=23
13 13
  INTEGER(KINT), PARAMETER :: IOERR=19
14 14
  CHARACTER(SCHARS) :: RunMode
......
19 19
!
20 20
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
21 21

  
22
  REAL(KREAL), PARAMETER :: ev2au= 0.036749324445d0
22
  REAL(KREAL), PARAMETER :: au2eV=27.21183d0
23
  REAL(KREAL), PARAMETER :: ev2au= 1.d0/au2eV
24
  REAL(KREAL), PARAMETER :: au2kcal=627.509608d0
25
  REAL(KREAL), PARAMETER :: eV2kcal=23.06035d0
23 26

  
24 27
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
25 28
!
......
106 109
! OSuffix: suffix for the output file.
107 110
  CHARACTER(LCHARS) :: OSuffix
108 111

  
112
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
113
!
114
! For printing energies
115
!
116
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
117
! Name of the unit used by internally by the 'engine' program
118
  CHARACTER(SCHARS) :: UnitProg="au"
119
! Conversion factor from energy program to kcal/mol
120
  REAL(KREAL) :: ConvE
109 121

  
110 122
END MODULE IO_MODULE

Formats disponibles : Unified diff