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