Révision 8 src/Io_module.f90
Io_module.f90 (revision 8) | ||
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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
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|
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 |
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22 |
REAL(KREAL), PARAMETER :: au2eV=27.21183d0 |
|
23 |
REAL(KREAL), PARAMETER :: ev2au= 1.d0/au2eV |
|
24 |
REAL(KREAL), PARAMETER :: au2kcal=627.509608d0 |
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25 |
REAL(KREAL), PARAMETER :: eV2kcal=23.06035d0 |
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23 | 26 |
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24 | 27 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
25 | 28 |
! |
... | ... | |
106 | 109 |
! OSuffix: suffix for the output file. |
107 | 110 |
CHARACTER(LCHARS) :: OSuffix |
108 | 111 |
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112 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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113 |
! |
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114 |
! For printing energies |
|
115 |
! |
|
116 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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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 |
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109 | 121 |
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110 | 122 |
END MODULE IO_MODULE |
Formats disponibles : Unified diff