root / src / Io_module.f90 @ 6
Historique | Voir | Annoter | Télécharger (2,33 ko)
| 1 |
MODULE Io_Module |
|---|---|
| 2 |
! This module contains all variables related to IO |
| 3 |
|
| 4 |
use VarTypes |
| 5 |
|
| 6 |
IMPLICIT NONE |
| 7 |
|
| 8 |
SAVE |
| 9 |
|
| 10 |
INTEGER(KINT) :: IOIN=11, IOOUT=12, IOCART=14 |
| 11 |
INTEGER(KINT), PARAMETER :: IOTMP=21,IOTMP2=22, IOTMP3=23 |
| 12 |
|
| 13 |
TYPE Input_Line |
| 14 |
CHARACTER(LCHARS) :: Line |
| 15 |
TYPE (Input_Line), POINTER :: Next |
| 16 |
END TYPE Input_Line |
| 17 |
|
| 18 |
CHARACTER(SCHARS) :: RunMode |
| 19 |
|
| 20 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 21 |
! |
| 22 |
! Some parameters for unit conversion |
| 23 |
! |
| 24 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 25 |
|
| 26 |
REAL(KREAL), PARAMETER :: ev2au= 0.036749324445d0 |
| 27 |
|
| 28 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 29 |
! |
| 30 |
! Variables for Gaussian input |
| 31 |
! |
| 32 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 33 |
TYPE (Input_line), POINTER :: Gauss_Root, Gauss_End, Gauss_Comment |
| 34 |
TYPE (Input_Line), POINTER :: Current, Previous |
| 35 |
|
| 36 |
CHARACTER(LCHARS) :: Gauss_Charge |
| 37 |
CHARACTER(LCHARS), ALLOCATABLE :: Gauss_paste(:) |
| 38 |
|
| 39 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 40 |
! |
| 41 |
! Variables for MOPAC input |
| 42 |
! |
| 43 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 44 |
TYPE (Input_line), POINTER :: Mopac_Root, Mopac_End, Mopac_Comment |
| 45 |
TYPE (Input_Line), POINTER :: CurCom |
| 46 |
CHARACTER(LCHARS) :: Mopac_EndGeom |
| 47 |
|
| 48 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 49 |
! |
| 50 |
! Variables for VASP input/output |
| 51 |
! |
| 52 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 53 |
CHARACTER(LCHARS) :: Vasp_Title, Vasp_Types, Vasp_comment, Vasp_direct |
| 54 |
REAL(KREAL) :: vasp_Param |
| 55 |
CHARACTER(4), ALLOCATABLE :: FFF(:,:) !(3,na) |
| 56 |
INTEGER(KINT) :: NbTypes |
| 57 |
INTEGER(KINT), PARAMETER :: MaxType=100 |
| 58 |
CHARACTER(2) :: Attypes(MaxType)=' ' |
| 59 |
! WriteVasp controls the printing of the images coordinates in POSCAR files. |
| 60 |
LOGICAL :: WriteVasp |
| 61 |
|
| 62 |
|
| 63 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 64 |
! |
| 65 |
! For debug |
| 66 |
! |
| 67 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 68 |
CHARACTER(132) :: DebugFile='Path.valid' |
| 69 |
|
| 70 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 71 |
! |
| 72 |
! For Printing |
| 73 |
! |
| 74 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 75 |
CHARACTER(LCHARS) :: PathName |
| 76 |
|
| 77 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 78 |
! |
| 79 |
! For Energy+Gradient calculations |
| 80 |
! |
| 81 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 82 |
! CalcName: Prefix for the files used for the energy and gradient calculations |
| 83 |
CHARACTER(LCHARS) :: CalcName |
| 84 |
|
| 85 |
! ISuffix: Suffix for the input file |
| 86 |
CHARACTER(LCHARS) :: ISuffix |
| 87 |
! OSuffix: suffix for the output file. |
| 88 |
CHARACTER(LCHARS) :: OSuffix |
| 89 |
|
| 90 |
|
| 91 |
END MODULE IO_MODULE |