Révision 5
| src/io_module.mod (revision 5) | ||
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GFORTRAN module version '0' created from Io_module.f90 on Tue Aug 2 18:03:03 2011 |
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MD5:556e278bb8a31990e8ceaeab7f61672f -- If you edit this, you'll get what you deserve. |
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(() () () () () () |
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() () () () () () () () () () () () () () () () () () () () ()) |
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() |
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() |
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() |
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() |
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(2 'attypes' 'io_module' 'attypes' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE DIMENSION) (CHARACTER 1 0 0 CHARACTER |
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((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '2'))) 0 0 () (1 EXPLICIT ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') (CONSTANT (INTEGER 4 0 0 |
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INTEGER ()) 0 '100')) 0 () () () 0 0) |
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3 'calcname' 'io_module' 'calcname' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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4 'curcom' 'io_module' 'curcom' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 0 () () 0 () |
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() () 0 0) |
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6 'current' 'io_module' 'current' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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7 'debugfile' 'io_module' 'debugfile' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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8 'ev2au' 'io_module' 'ev2au' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN IMPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () (CONSTANT (REAL 8 0 0 |
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REAL ()) 0 '0.968675aa430b78@-1') () 0 () () () 0 0) |
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9 'fff' 'io_module' 'fff' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (CHARACTER 1 0 0 CHARACTER |
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((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '4'))) 0 0 () (2 DEFERRED () () |
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() ()) 0 () () () 0 0) |
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10 'gauss_charge' 'io_module' 'gauss_charge' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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11 'gauss_comment' 'io_module' 'gauss_comment' 1 ((VARIABLE |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 |
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0 DERIVED ()) 0 0 () () 0 () () () 0 0) |
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12 'gauss_end' 'io_module' 'gauss_end' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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13 'gauss_paste' 'io_module' 'gauss_paste' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (CHARACTER 1 0 |
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0 CHARACTER ((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () (1 |
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DEFERRED () ()) 0 () () () 0 0) |
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14 'gauss_root' 'io_module' 'gauss_root' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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5 'input_line' 'io_module' 'input_line' 1 ((DERIVED UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN UNKNOWN POINTER_COMP) (UNKNOWN 0 0 0 UNKNOWN ()) 0 |
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0 () () 0 ((15 'line' (CHARACTER 1 0 0 CHARACTER ((CONSTANT (INTEGER 4 0 |
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0 INTEGER ()) 0 '132'))) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (16 'next' (DERIVED 5 0 0 DERIVED ()) |
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() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN POINTER) |
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UNKNOWN-ACCESS ())) PUBLIC (() ()) () 0 0) |
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17 'io_module' 'io_module' 'io_module' 1 ((MODULE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN UNKNOWN) (UNKNOWN 0 0 0 UNKNOWN ()) 0 0 () () 0 () |
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() () 0 0) |
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18 'iocart' 'io_module' 'iocart' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
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0 () () () 0 0) |
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19 'ioin' 'io_module' 'ioin' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 0 () () () 0 |
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0) |
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20 'ioout' 'io_module' 'ioout' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 0 () () () 0 |
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0) |
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21 'iotmp' 'io_module' 'iotmp' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
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INTEGER 4 0 0 INTEGER ()) 0 '21') () 0 () () () 0 0) |
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22 'iotmp2' 'io_module' 'iotmp2' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '22') () 0 () () () 0 0) |
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23 'iotmp3' 'io_module' 'iotmp3' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '23') () 0 () () () 0 0) |
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24 'isuffix' 'io_module' 'isuffix' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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25 'kind' '(intrinsic)' 'kind' 1 ((PROCEDURE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN UNKNOWN FUNCTION) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 25 () () |
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() 0 0) |
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26 'kint' 'vartypes' 'kint' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
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INTEGER 4 0 0 INTEGER ()) 0 '4') () 0 () () () 0 0) |
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27 'kreal' 'vartypes' 'kreal' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
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INTEGER 4 0 0 INTEGER ()) 0 '8') () 0 () () () 0 0) |
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28 'lchars' 'vartypes' 'lchars' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132') () 0 () () () 0 0) |
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29 'listcoord' 'vartypes' 'listcoord' 1 ((DERIVED UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN UNKNOWN POINTER_COMP) (UNKNOWN 0 0 0 UNKNOWN ()) 0 |
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0 () () 0 ((30 'type' (CHARACTER 1 0 0 CHARACTER ((CONSTANT (INTEGER 4 0 |
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0 INTEGER ()) 0 '32'))) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (31 'at1' (INTEGER 4 0 0 INTEGER ()) |
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() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
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UNKNOWN-ACCESS ()) (32 'at2' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (33 'at3' |
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(INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (34 'at4' (INTEGER 4 0 0 INTEGER ()) |
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() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
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UNKNOWN-ACCESS ()) (35 'value' (REAL 8 0 0 REAL ()) () (UNKNOWN-FL |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (36 |
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'signdihedral' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (37 'next' (DERIVED 29 |
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0 0 DERIVED ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN |
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UNKNOWN POINTER) UNKNOWN-ACCESS ())) PUBLIC (() ()) () 0 0) |
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38 'maxtype' 'io_module' 'maxtype' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '100') () 0 () () () 0 0) |
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39 'mopac_comment' 'io_module' 'mopac_comment' 1 ((VARIABLE |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 |
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0 DERIVED ()) 0 0 () () 0 () () () 0 0) |
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40 'mopac_end' 'io_module' 'mopac_end' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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41 'mopac_endgeom' 'io_module' 'mopac_endgeom' 1 ((VARIABLE |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 |
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CHARACTER ((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () |
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() () 0 0) |
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42 'mopac_root' 'io_module' 'mopac_root' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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43 'nbtypes' 'io_module' 'nbtypes' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
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0 () () () 0 0) |
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44 'osuffix' 'io_module' 'osuffix' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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45 'pathname' 'io_module' 'pathname' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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46 'previous' 'io_module' 'previous' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 5 0 0 DERIVED ()) 0 |
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0 () () 0 () () () 0 0) |
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47 'runmode' 'io_module' 'runmode' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () () () 0 0) |
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48 'schars' 'vartypes' 'schars' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32') () 0 () () () 0 0) |
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49 'vartypes' 'vartypes' 'vartypes' 1 ((MODULE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN UNKNOWN) (UNKNOWN 0 0 0 UNKNOWN ()) 0 0 () () 0 () |
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() () 0 0) |
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50 'vasp_comment' 'io_module' 'vasp_comment' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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51 'vasp_direct' 'io_module' 'vasp_direct' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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52 'vasp_param' 'io_module' 'vasp_param' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
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() () 0 0) |
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53 'vasp_title' 'io_module' 'vasp_title' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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54 'vasp_types' 'io_module' 'vasp_types' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
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55 'vlchars' 'vartypes' 'vlchars' 1 ((PARAMETER UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
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CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '256') () 0 () () () 0 0) |
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56 'writevasp' 'io_module' 'writevasp' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
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0 () () () 0 0) |
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) |
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('attypes' 0 2 'calcname' 0 3 'curcom' 0 4 'current' 0 6 'debugfile' 0 7
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'ev2au' 0 8 'fff' 0 9 'gauss_charge' 0 10 'gauss_comment' 0 11 'gauss_end' |
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0 12 'gauss_paste' 0 13 'gauss_root' 0 14 'input_line' 0 5 'io_module' 0 |
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17 'iocart' 0 18 'ioin' 0 19 'ioout' 0 20 'iotmp' 0 21 'iotmp2' 0 22 |
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'iotmp3' 0 23 'isuffix' 0 24 'kind' 0 25 'kint' 0 26 'kreal' 0 27 'lchars' |
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0 28 'listcoord' 0 29 'maxtype' 0 38 'mopac_comment' 0 39 'mopac_end' 0 |
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40 'mopac_endgeom' 0 41 'mopac_root' 0 42 'nbtypes' 0 43 'osuffix' 0 44 |
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'pathname' 0 45 'previous' 0 46 'runmode' 0 47 'schars' 0 48 'vartypes' |
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0 49 'vasp_comment' 0 50 'vasp_direct' 0 51 'vasp_param' 0 52 'vasp_title' |
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0 53 'vasp_types' 0 54 'vlchars' 0 55 'writevasp' 0 56) |
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| src/path_module.mod (revision 5) | ||
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| 1 |
GFORTRAN module version '0' created from Path_module.f90 on Tue Aug 2 18:02:50 2011 |
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| 2 |
MD5:2a501aab8e09c050afefe5194c2a83de -- If you edit this, you'll get what you deserve. |
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(() () () () () () |
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() () () () () () () () () () () () () () () () () () () () ()) |
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() |
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() |
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() |
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() |
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(2 '__convert_r4_r8' '(intrinsic)' '__convert_r4_r8' 1 ((PROCEDURE |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN FUNCTION ELEMENTAL PURE) ( |
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REAL 8 0 0 REAL ()) 0 0 () () 0 () () () 0 0) |
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3 'a0' 'path_module' 'a0' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN IMPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () (CONSTANT (REAL 8 0 0 |
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REAL ()) 0 '0.877829023e0400@0') () 0 () () () 0 0) |
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4 'align' 'path_module' 'align' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
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0) |
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5 'atname' 'path_module' 'atname' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (CHARACTER 1 0 |
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0 CHARACTER ((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '10'))) 0 0 () (1 |
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DEFERRED () ()) 0 () () () 0 0) |
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6 'atome' 'path_module' 'atome' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 INTEGER ()) |
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0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
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| 31 |
7 'au2kcal' 'path_module' 'au2kcal' 1 ((PARAMETER UNKNOWN-INTENT |
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| 32 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () ( |
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| 33 |
CONSTANT (REAL 8 0 0 REAL ()) 0 '0.2738275ab7dc7a@3') () 0 () () () 0 0) |
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| 34 |
8 'autocart' 'path_module' 'autocart' 1 ((VARIABLE UNKNOWN-INTENT |
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| 35 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
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0 () () () 0 0) |
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| 37 |
9 'bbt' 'path_module' 'bbt' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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| 38 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
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(2 DEFERRED () () () ()) 0 () () () 0 0) |
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10 'bbt_inv' 'path_module' 'bbt_inv' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
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| 42 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
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| 43 |
11 'bmat_bakert' 'path_module' 'bmat_bakert' 1 ((VARIABLE UNKNOWN-INTENT |
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| 44 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
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| 45 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
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| 46 |
12 'bohr' 'path_module' 'bohr' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
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UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
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0) |
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| 49 |
13 'boxtol' 'path_module' 'boxtol' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
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() () 0 0) |
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14 'bprimt' 'path_module' 'bprimt' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
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REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
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15 'btransinv' 'path_module' 'btransinv' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
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| 57 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
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| 58 |
16 'btransinv_local' 'path_module' 'btransinv_local' 1 ((VARIABLE |
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UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) |
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(REAL 8 0 0 REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
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17 'btransinvf' 'path_module' 'btransinvf' 1 ((VARIABLE UNKNOWN-INTENT |
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UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
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| 63 |
REAL ()) 0 0 () (3 DEFERRED () () () () () ()) 0 () () () 0 0) |
|
| 64 |
18 'calceprod' 'path_module' 'calceprod' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 65 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 66 |
0 () () () 0 0) |
|
| 67 |
19 'calcereac' 'path_module' 'calcereac' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 68 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 69 |
0 () () () 0 0) |
|
| 70 |
20 'cart' 'path_module' 'cart' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 71 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 INTEGER ()) |
|
| 72 |
0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 73 |
21 'coord' 'path_module' 'coord' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 74 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
|
| 75 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () () () 0 0) |
|
| 76 |
22 'coordinate' 'path_module' 'coordinate' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 77 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 23 0 0 DERIVED ()) |
|
| 78 |
0 0 () () 0 () () () 0 0) |
|
| 79 |
24 'currentcoord' 'path_module' 'currentcoord' 1 ((VARIABLE |
|
| 80 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 23 0 |
|
| 81 |
0 DERIVED ()) 0 0 () () 0 () () () 0 0) |
|
| 82 |
25 'dynmaxstep' 'path_module' 'dynmaxstep' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 83 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 84 |
0 () () () 0 0) |
|
| 85 |
26 'dzdc' 'path_module' 'dzdc' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 86 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 87 |
(4 DEFERRED () () () () () () () ()) 0 () () () 0 0) |
|
| 88 |
27 'energies' 'path_module' 'energies' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 89 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 90 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 91 |
28 'fact' 'path_module' 'fact' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 92 |
UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () () () 0 0) |
|
| 93 |
29 'falign' 'path_module' 'falign' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 94 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () ( |
|
| 95 |
CONSTANT (LOGICAL 4 0 0 LOGICAL ()) 0 1) () 0 () () () 0 0) |
|
| 96 |
30 'firsttimepathcreate' 'path_module' 'firsttimepathcreate' 1 (( |
|
| 97 |
VARIABLE UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 |
|
| 98 |
0 LOGICAL ()) 0 0 () () 0 () () () 0 0) |
|
| 99 |
31 'freq' 'path_module' 'freq' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 100 |
UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
|
| 101 |
0) |
|
| 102 |
32 'frot' 'path_module' 'frot' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 103 |
UNKNOWN IMPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () (CONSTANT ( |
|
| 104 |
LOGICAL 4 0 0 LOGICAL ()) 0 1) () 0 () () () 0 0) |
|
| 105 |
33 'frozatoms' 'path_module' 'frozatoms' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 106 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (LOGICAL 4 0 0 |
|
| 107 |
LOGICAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 108 |
34 'frozen' 'path_module' 'frozen' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 109 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 |
|
| 110 |
INTEGER ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 111 |
35 'froztol' 'path_module' 'froztol' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 112 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
|
| 113 |
() () 0 0) |
|
| 114 |
36 'ftan' 'path_module' 'ftan' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 115 |
UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () () () 0 0) |
|
| 116 |
37 'geomold' 'path_module' 'geomold' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 117 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 118 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 119 |
38 'geomold_all' 'path_module' 'geomold_all' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 120 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 121 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 122 |
39 'grad' 'path_module' 'grad' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 123 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 124 |
(2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 125 |
40 'gthresh' 'path_module' 'gthresh' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 126 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
|
| 127 |
() () 0 0) |
|
| 128 |
41 'gthreshrms' 'path_module' 'gthreshrms' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 129 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
|
| 130 |
() () 0 0) |
|
| 131 |
42 'hess' 'path_module' 'hess' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 132 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 133 |
(3 DEFERRED () () () () () ()) 0 () () () 0 0) |
|
| 134 |
43 'hesupd' 'path_module' 'hesupd' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 135 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
|
| 136 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () () () 0 0) |
|
| 137 |
44 'hinv' 'path_module' 'hinv' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 138 |
UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
|
| 139 |
0) |
|
| 140 |
45 'hupdate' 'path_module' 'hupdate' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 141 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
|
| 142 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () () () 0 0) |
|
| 143 |
46 'hupneighbour' 'path_module' 'hupneighbour' 1 ((VARIABLE |
|
| 144 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 |
|
| 145 |
LOGICAL ()) 0 0 () () 0 () () () 0 0) |
|
| 146 |
47 'igeomref' 'path_module' 'igeomref' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 147 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 148 |
0 () () () 0 0) |
|
| 149 |
48 'indzmat' 'path_module' 'indzmat' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 150 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 |
|
| 151 |
INTEGER ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 152 |
49 'inihup' 'path_module' 'inihup' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 153 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 154 |
0 () () () 0 0) |
|
| 155 |
50 'intcoordf' 'path_module' 'intcoordf' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 156 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 157 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 158 |
51 'intcoordi' 'path_module' 'intcoordi' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 159 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 160 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 161 |
52 'intfroz' 'path_module' 'intfroz' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 162 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 163 |
0 () () () 0 0) |
|
| 164 |
53 'inttangent' 'path_module' 'inttangent' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 165 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 166 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 167 |
54 'ireparam' 'path_module' 'ireparam' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 168 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 169 |
0 () () () 0 0) |
|
| 170 |
55 'ireparamt' 'path_module' 'ireparamt' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 171 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 172 |
0 () () () 0 0) |
|
| 173 |
56 'ispline' 'path_module' 'ispline' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 174 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 175 |
0 () () () 0 0) |
|
| 176 |
57 'kind' '(intrinsic)' 'kind' 1 ((PROCEDURE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 177 |
UNKNOWN UNKNOWN FUNCTION) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 57 () () |
|
| 178 |
() 0 0) |
|
| 179 |
58 'kint' 'vartypes' 'kint' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 180 |
UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
|
| 181 |
INTEGER 4 0 0 INTEGER ()) 0 '4') () 0 () () () 0 0) |
|
| 182 |
59 'kreal' 'vartypes' 'kreal' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 183 |
UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
|
| 184 |
INTEGER 4 0 0 INTEGER ()) 0 '8') () 0 () () () 0 0) |
|
| 185 |
60 'lat_a' 'path_module' 'lat_a' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 186 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 187 |
(1 EXPLICIT (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') (CONSTANT ( |
|
| 188 |
INTEGER 4 0 0 INTEGER ()) 0 '3')) 0 () () () 0 0) |
|
| 189 |
61 'lat_b' 'path_module' 'lat_b' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 190 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 191 |
(1 EXPLICIT (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') (CONSTANT ( |
|
| 192 |
INTEGER 4 0 0 INTEGER ()) 0 '3')) 0 () () () 0 0) |
|
| 193 |
62 'lat_c' 'path_module' 'lat_c' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 194 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 195 |
(1 EXPLICIT (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') (CONSTANT ( |
|
| 196 |
INTEGER 4 0 0 INTEGER ()) 0 '3')) 0 () () () 0 0) |
|
| 197 |
63 'latr' 'path_module' 'latr' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 198 |
UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () (2 EXPLICIT |
|
| 199 |
(CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') (CONSTANT (INTEGER 4 0 0 |
|
| 200 |
INTEGER ()) 0 '3') (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '1') ( |
|
| 201 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '3')) 0 () () () 0 0) |
|
| 202 |
64 'lchars' 'vartypes' 'lchars' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 203 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 204 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132') () 0 () () () 0 0) |
|
| 205 |
65 'linear' 'path_module' 'linear' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 206 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 207 |
0 () () () 0 0) |
|
| 208 |
23 'listcoord' 'vartypes' 'listcoord' 1 ((DERIVED UNKNOWN-INTENT |
|
| 209 |
UNKNOWN-PROC UNKNOWN UNKNOWN POINTER_COMP) (UNKNOWN 0 0 0 UNKNOWN ()) 0 |
|
| 210 |
0 () () 0 ((66 'type' (CHARACTER 1 0 0 CHARACTER ((CONSTANT (INTEGER 4 0 |
|
| 211 |
0 INTEGER ()) 0 '32'))) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
|
| 212 |
UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (67 'at1' (INTEGER 4 0 0 INTEGER ()) |
|
| 213 |
() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
|
| 214 |
UNKNOWN-ACCESS ()) (68 'at2' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL |
|
| 215 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (69 'at3' |
|
| 216 |
(INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
|
| 217 |
UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (70 'at4' (INTEGER 4 0 0 INTEGER ()) |
|
| 218 |
() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
|
| 219 |
UNKNOWN-ACCESS ()) (71 'value' (REAL 8 0 0 REAL ()) () (UNKNOWN-FL |
|
| 220 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (72 |
|
| 221 |
'signdihedral' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT |
|
| 222 |
UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (73 'next' (DERIVED 23 |
|
| 223 |
0 0 DERIVED ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN |
|
| 224 |
UNKNOWN POINTER) UNKNOWN-ACCESS ())) PUBLIC (() ()) () 0 0) |
|
| 225 |
74 'mass' 'path_module' 'mass' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 226 |
UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () (1 EXPLICIT |
|
| 227 |
(CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '0') (CONSTANT (INTEGER 4 0 0 |
|
| 228 |
INTEGER ()) 0 '86')) 0 () () () 0 0) |
|
| 229 |
75 'massat' 'path_module' 'massat' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 230 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 231 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 232 |
76 'max_z' 'path_module' 'max_z' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 233 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 234 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '86') () 0 () () () 0 0) |
|
| 235 |
77 'maxcyc' 'path_module' 'maxcyc' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 236 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 237 |
0 () () () 0 0) |
|
| 238 |
78 'maxfroz' 'path_module' 'maxfroz' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 239 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 240 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '100') () 0 () () () 0 0) |
|
| 241 |
79 'mw' 'path_module' 'mw' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 242 |
UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
|
| 243 |
0) |
|
| 244 |
80 'nat' 'path_module' 'nat' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 245 |
UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 0 () () () 0 |
|
| 246 |
0) |
|
| 247 |
81 'ncart' 'path_module' 'ncart' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 248 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 249 |
0 () () () 0 0) |
|
| 250 |
82 'ncoord' 'path_module' 'ncoord' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 251 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 252 |
0 () () () 0 0) |
|
| 253 |
83 'nfroz' 'path_module' 'nfroz' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 254 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 255 |
0 () () () 0 0) |
|
| 256 |
84 'ngeomf' 'path_module' 'ngeomf' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 257 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 258 |
0 () () () 0 0) |
|
| 259 |
85 'ngeomi' 'path_module' 'ngeomi' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 260 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 261 |
0 () () () 0 0) |
|
| 262 |
86 'ngintmax' 'path_module' 'ngintmax' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 263 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 264 |
0 () () () 0 0) |
|
| 265 |
87 'nmaxl' 'path_module' 'nmaxl' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 266 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 267 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '21') () 0 () () () 0 0) |
|
| 268 |
88 'nmaxptpath' 'path_module' 'nmaxptpath' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 269 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 270 |
0 () () () 0 0) |
|
| 271 |
89 'nom' 'path_module' 'nom' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 272 |
UNKNOWN EXPLICIT-SAVE DIMENSION) (CHARACTER 1 0 0 CHARACTER ((CONSTANT ( |
|
| 273 |
INTEGER 4 0 0 INTEGER ()) 0 '2'))) 0 0 () (1 EXPLICIT (CONSTANT ( |
|
| 274 |
INTEGER 4 0 0 INTEGER ()) 0 '0') (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 |
|
| 275 |
'86')) 0 () () () 0 0) |
|
| 276 |
90 'nprim' 'path_module' 'nprim' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 277 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 278 |
0 () () () 0 0) |
|
| 279 |
91 'optgeom' 'path_module' 'optgeom' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 280 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () () |
|
| 281 |
0 () () () 0 0) |
|
| 282 |
92 'optprod' 'path_module' 'optprod' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 283 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 284 |
0 () () () 0 0) |
|
| 285 |
93 'optreac' 'path_module' 'optreac' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 286 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 287 |
0 () () () 0 0) |
|
| 288 |
94 'order' 'path_module' 'order' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 289 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 |
|
| 290 |
INTEGER ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 291 |
95 'orderinv' 'path_module' 'orderinv' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 292 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (INTEGER 4 0 0 |
|
| 293 |
INTEGER ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 294 |
96 'path_module' 'path_module' 'path_module' 1 ((MODULE UNKNOWN-INTENT |
|
| 295 |
UNKNOWN-PROC UNKNOWN UNKNOWN) (UNKNOWN 0 0 0 UNKNOWN ()) 0 0 () () 0 () |
|
| 296 |
() () 0 0) |
|
| 297 |
97 'pathonly' 'path_module' 'pathonly' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 298 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 299 |
0 () () () 0 0) |
|
| 300 |
98 'pi' 'path_module' 'pi' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 301 |
UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () () () 0 0) |
|
| 302 |
99 'prog' 'path_module' 'prog' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 303 |
UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER ((CONSTANT (INTEGER 4 |
|
| 304 |
0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () () () 0 0) |
|
| 305 |
100 'progexe' 'path_module' 'progexe' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 306 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
|
| 307 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '256'))) 0 0 () () 0 () () () 0 0) |
|
| 308 |
101 'r_cov' 'path_module' 'r_cov' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 309 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 310 |
(1 EXPLICIT (CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '0') (CONSTANT ( |
|
| 311 |
INTEGER 4 0 0 INTEGER ()) 0 '86')) 0 () () () 0 0) |
|
| 312 |
102 'renum' 'path_module' 'renum' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 313 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () |
|
| 314 |
0 () () () 0 0) |
|
| 315 |
103 'scancoord' 'path_module' 'scancoord' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 316 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE POINTER) (DERIVED 23 0 0 DERIVED ()) |
|
| 317 |
0 0 () () 0 () () () 0 0) |
|
| 318 |
104 'schars' 'vartypes' 'schars' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 319 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 320 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32') () 0 () () () 0 0) |
|
| 321 |
105 'sgeom' 'path_module' 'sgeom' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 322 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 323 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 324 |
106 'smax' 'path_module' 'smax' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 325 |
UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () () () 0 0) |
|
| 326 |
107 'step_method' 'path_module' 'step_method' 1 ((VARIABLE |
|
| 327 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 |
|
| 328 |
CHARACTER ((CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32'))) 0 0 () () 0 () |
|
| 329 |
() () 0 0) |
|
| 330 |
108 'sthresh' 'path_module' 'sthresh' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 331 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
|
| 332 |
() () 0 0) |
|
| 333 |
109 'sthreshrms' 'path_module' 'sthreshrms' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 334 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () () 0 () |
|
| 335 |
() () 0 0) |
|
| 336 |
110 'symmetry_elimination' 'path_module' 'symmetry_elimination' 1 (( |
|
| 337 |
VARIABLE UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (INTEGER 4 0 |
|
| 338 |
0 INTEGER ()) 0 0 () () 0 () () () 0 0) |
|
| 339 |
111 'umat' 'path_module' 'umat' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 340 |
UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 REAL ()) 0 0 () |
|
| 341 |
(2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 342 |
112 'umat_local' 'path_module' 'umat_local' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 343 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 344 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 345 |
113 'umatf' 'path_module' 'umatf' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 346 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 347 |
REAL ()) 0 0 () (3 DEFERRED () () () () () ()) 0 () () () 0 0) |
|
| 348 |
114 'unit' 'path_module' 'unit' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 349 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (REAL 8 0 0 REAL ()) 0 0 () ( |
|
| 350 |
CONSTANT (REAL 8 0 0 REAL ()) 0 '0.1e3c515175905d@1') () 0 () () () 0 0) |
|
| 351 |
115 'v_direct' 'path_module' 'v_direct' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 352 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE) (CHARACTER 1 0 0 CHARACTER (( |
|
| 353 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '132'))) 0 0 () () 0 () () () 0 0) |
|
| 354 |
116 'vartypes' 'vartypes' 'vartypes' 1 ((MODULE UNKNOWN-INTENT |
|
| 355 |
UNKNOWN-PROC UNKNOWN UNKNOWN) (UNKNOWN 0 0 0 UNKNOWN ()) 0 0 () () 0 () |
|
| 356 |
() () 0 0) |
|
| 357 |
117 'vfree' 'path_module' 'vfree' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 358 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 359 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 360 |
118 'vlchars' 'vartypes' 'vlchars' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 361 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 362 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '256') () 0 () () () 0 0) |
|
| 363 |
119 'vmd' 'path_module' 'vmd' 1 ((VARIABLE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 364 |
UNKNOWN EXPLICIT-SAVE) (LOGICAL 4 0 0 LOGICAL ()) 0 0 () () 0 () () () 0 |
|
| 365 |
0) |
|
| 366 |
120 'x0_vasp' 'path_module' 'x0_vasp' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 367 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 368 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 369 |
121 'xprimitive' 'path_module' 'xprimitive' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 370 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 371 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 372 |
122 'xprimitive_t' 'path_module' 'xprimitive_t' 1 ((VARIABLE |
|
| 373 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) |
|
| 374 |
(REAL 8 0 0 REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 375 |
123 'xprimitivef' 'path_module' 'xprimitivef' 1 ((VARIABLE |
|
| 376 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) |
|
| 377 |
(REAL 8 0 0 REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 378 |
124 'xyzgeomf' 'path_module' 'xyzgeomf' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 379 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 380 |
REAL ()) 0 0 () (3 DEFERRED () () () () () ()) 0 () () () 0 0) |
|
| 381 |
125 'xyzgeomi' 'path_module' 'xyzgeomi' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 382 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION TARGET) (REAL 8 |
|
| 383 |
0 0 REAL ()) 0 0 () (3 DEFERRED () () () () () ()) 0 () () () 0 0) |
|
| 384 |
126 'xyztangent' 'path_module' 'xyztangent' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 385 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 386 |
REAL ()) 0 0 () (2 DEFERRED () () () ()) 0 () () () 0 0) |
|
| 387 |
127 'y0_vasp' 'path_module' 'y0_vasp' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 388 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 389 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 390 |
128 'z0_vasp' 'path_module' 'z0_vasp' 1 ((VARIABLE UNKNOWN-INTENT |
|
| 391 |
UNKNOWN-PROC UNKNOWN EXPLICIT-SAVE ALLOCATABLE DIMENSION) (REAL 8 0 0 |
|
| 392 |
REAL ()) 0 0 () (1 DEFERRED () ()) 0 () () () 0 0) |
|
| 393 |
) |
|
| 394 |
|
|
| 395 |
('__convert_r4_r8' 0 2 'a0' 0 3 'align' 0 4 'atname' 0 5 'atome' 0 6
|
|
| 396 |
'au2kcal' 0 7 'autocart' 0 8 'bbt' 0 9 'bbt_inv' 0 10 'bmat_bakert' 0 11 |
|
| 397 |
'bohr' 0 12 'boxtol' 0 13 'bprimt' 0 14 'btransinv' 0 15 'btransinv_local' |
|
| 398 |
0 16 'btransinvf' 0 17 'calceprod' 0 18 'calcereac' 0 19 'cart' 0 20 |
|
| 399 |
'coord' 0 21 'coordinate' 0 22 'currentcoord' 0 24 'dynmaxstep' 0 25 |
|
| 400 |
'dzdc' 0 26 'energies' 0 27 'fact' 0 28 'falign' 0 29 |
|
| 401 |
'firsttimepathcreate' 0 30 'freq' 0 31 'frot' 0 32 'frozatoms' 0 33 |
|
| 402 |
'frozen' 0 34 'froztol' 0 35 'ftan' 0 36 'geomold' 0 37 'geomold_all' 0 |
|
| 403 |
38 'grad' 0 39 'gthresh' 0 40 'gthreshrms' 0 41 'hess' 0 42 'hesupd' 0 |
|
| 404 |
43 'hinv' 0 44 'hupdate' 0 45 'hupneighbour' 0 46 'igeomref' 0 47 |
|
| 405 |
'indzmat' 0 48 'inihup' 0 49 'intcoordf' 0 50 'intcoordi' 0 51 'intfroz' |
|
| 406 |
0 52 'inttangent' 0 53 'ireparam' 0 54 'ireparamt' 0 55 'ispline' 0 56 |
|
| 407 |
'kind' 0 57 'kint' 0 58 'kreal' 0 59 'lat_a' 0 60 'lat_b' 0 61 'lat_c' 0 |
|
| 408 |
62 'latr' 0 63 'lchars' 0 64 'linear' 0 65 'listcoord' 0 23 'mass' 0 74 |
|
| 409 |
'massat' 0 75 'max_z' 0 76 'maxcyc' 0 77 'maxfroz' 0 78 'mw' 0 79 'nat' |
|
| 410 |
0 80 'ncart' 0 81 'ncoord' 0 82 'nfroz' 0 83 'ngeomf' 0 84 'ngeomi' 0 85 |
|
| 411 |
'ngintmax' 0 86 'nmaxl' 0 87 'nmaxptpath' 0 88 'nom' 0 89 'nprim' 0 90 |
|
| 412 |
'optgeom' 0 91 'optprod' 0 92 'optreac' 0 93 'order' 0 94 'orderinv' 0 |
|
| 413 |
95 'path_module' 0 96 'pathonly' 0 97 'pi' 0 98 'prog' 0 99 'progexe' 0 |
|
| 414 |
100 'r_cov' 0 101 'renum' 0 102 'scancoord' 0 103 'schars' 0 104 'sgeom' |
|
| 415 |
0 105 'smax' 0 106 'step_method' 0 107 'sthresh' 0 108 'sthreshrms' 0 |
|
| 416 |
109 'symmetry_elimination' 0 110 'umat' 0 111 'umat_local' 0 112 'umatf' |
|
| 417 |
0 113 'unit' 0 114 'v_direct' 0 115 'vartypes' 0 116 'vfree' 0 117 |
|
| 418 |
'vlchars' 0 118 'vmd' 0 119 'x0_vasp' 0 120 'xprimitive' 0 121 |
|
| 419 |
'xprimitive_t' 0 122 'xprimitivef' 0 123 'xyzgeomf' 0 124 'xyzgeomi' 0 |
|
| 420 |
125 'xyztangent' 0 126 'y0_vasp' 0 127 'z0_vasp' 0 128) |
|
| src/vartypes.mod (revision 5) | ||
|---|---|---|
| 1 |
GFORTRAN module version '0' created from VarTypes.f90 on Tue Aug 2 18:02:33 2011 |
|
| 2 |
MD5:05f4a6735f8189609d124c8ed29e5470 -- If you edit this, you'll get what you deserve. |
|
| 3 |
|
|
| 4 |
(() () () () () () () () () () () () () () () () () () () () () () () () |
|
| 5 |
() () ()) |
|
| 6 |
|
|
| 7 |
() |
|
| 8 |
|
|
| 9 |
() |
|
| 10 |
|
|
| 11 |
() |
|
| 12 |
|
|
| 13 |
() |
|
| 14 |
|
|
| 15 |
(2 'kind' '(intrinsic)' 'kind' 1 ((PROCEDURE UNKNOWN-INTENT UNKNOWN-PROC |
|
| 16 |
UNKNOWN UNKNOWN FUNCTION) (INTEGER 4 0 0 INTEGER ()) 0 0 () () 2 () () () |
|
| 17 |
0 0) |
|
| 18 |
3 'kint' 'vartypes' 'kint' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 19 |
UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
|
| 20 |
INTEGER 4 0 0 INTEGER ()) 0 '4') () 0 () () () 0 0) |
|
| 21 |
4 'kreal' 'vartypes' 'kreal' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 22 |
UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
|
| 23 |
INTEGER 4 0 0 INTEGER ()) 0 '8') () 0 () () () 0 0) |
|
| 24 |
5 'lchars' 'vartypes' 'lchars' 1 ((PARAMETER UNKNOWN-INTENT UNKNOWN-PROC |
|
| 25 |
UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () (CONSTANT ( |
|
| 26 |
INTEGER 4 0 0 INTEGER ()) 0 '132') () 0 () () () 0 0) |
|
| 27 |
6 'listcoord' 'vartypes' 'listcoord' 1 ((DERIVED UNKNOWN-INTENT |
|
| 28 |
UNKNOWN-PROC UNKNOWN UNKNOWN POINTER_COMP) (UNKNOWN 0 0 0 UNKNOWN ()) 0 |
|
| 29 |
0 () () 0 ((7 'type' (CHARACTER 1 0 0 CHARACTER ((CONSTANT (INTEGER 4 0 |
|
| 30 |
0 INTEGER ()) 0 '32'))) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
|
| 31 |
UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (8 'at1' (INTEGER 4 0 0 INTEGER ()) |
|
| 32 |
() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
|
| 33 |
UNKNOWN-ACCESS ()) (9 'at2' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL |
|
| 34 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (10 'at3' |
|
| 35 |
(INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC |
|
| 36 |
UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (11 'at4' (INTEGER 4 0 0 INTEGER ()) |
|
| 37 |
() (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) |
|
| 38 |
UNKNOWN-ACCESS ()) (12 'value' (REAL 8 0 0 REAL ()) () (UNKNOWN-FL |
|
| 39 |
UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (13 |
|
| 40 |
'signdihedral' (INTEGER 4 0 0 INTEGER ()) () (UNKNOWN-FL UNKNOWN-INTENT |
|
| 41 |
UNKNOWN-PROC UNKNOWN UNKNOWN) UNKNOWN-ACCESS ()) (14 'next' (DERIVED 6 0 |
|
| 42 |
0 DERIVED ()) () (UNKNOWN-FL UNKNOWN-INTENT UNKNOWN-PROC UNKNOWN UNKNOWN |
|
| 43 |
POINTER) UNKNOWN-ACCESS ())) PUBLIC (() ()) () 0 0) |
|
| 44 |
15 'schars' 'vartypes' 'schars' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 45 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 46 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '32') () 0 () () () 0 0) |
|
| 47 |
16 'vartypes' 'vartypes' 'vartypes' 1 ((MODULE UNKNOWN-INTENT |
|
| 48 |
UNKNOWN-PROC UNKNOWN UNKNOWN) (UNKNOWN 0 0 0 UNKNOWN ()) 0 0 () () 0 () |
|
| 49 |
() () 0 0) |
|
| 50 |
17 'vlchars' 'vartypes' 'vlchars' 1 ((PARAMETER UNKNOWN-INTENT |
|
| 51 |
UNKNOWN-PROC UNKNOWN IMPLICIT-SAVE) (INTEGER 4 0 0 INTEGER ()) 0 0 () ( |
|
| 52 |
CONSTANT (INTEGER 4 0 0 INTEGER ()) 0 '256') () 0 () () () 0 0) |
|
| 53 |
) |
|
| 54 |
|
|
| 55 |
('kind' 0 2 'kint' 0 3 'kreal' 0 4 'lchars' 0 5 'listcoord' 0 6 'schars'
|
|
| 56 |
0 15 'vartypes' 0 16 'vlchars' 0 17) |
|
| src/err (revision 5) | ||
|---|---|---|
| 1 |
Egrad.f90:41.27: |
|
| 2 |
|
|
| 3 |
CHARACTER(LCHARS) :: LINE |
|
| 4 |
1 |
|
| 5 |
Warning: Unused variable 'line' declared at (1) |
|
| src/ReadGeom_siesta.f90 (revision 5) | ||
|---|---|---|
| 1 |
SUBROUTINE ReadGeom_siesta |
|
| 2 |
! We read geometries given in siesta format |
|
| 3 |
! Here we just read the equivalent of %block AtomicCoordinatesAndAtomicsLabel |
|
| 4 |
! i.e. x,y,z,species |
|
| 5 |
! we know nothing about: |
|
| 6 |
! - the format and units |
|
| 7 |
! - the significations of species |
|
| 8 |
|
|
| 9 |
Use Path_module |
|
| 10 |
Use Io_module |
|
| 11 |
|
|
| 12 |
IMPLICIT NONE |
|
| 13 |
|
|
| 14 |
INTEGER(KINT) :: I, J |
|
| 15 |
LOGICAL :: Debug |
|
| 16 |
|
|
| 17 |
|
|
| 18 |
INTERFACE |
|
| 19 |
function valid(string) result (isValid) |
|
| 20 |
CHARACTER(*), intent(in) :: string |
|
| 21 |
logical :: isValid |
|
| 22 |
END function VALID |
|
| 23 |
END INTERFACE |
|
| 24 |
|
|
| 25 |
debug=valid('Read_geom').or.valid('ReadGeom_siesta')
|
|
| 26 |
|
|
| 27 |
if (debug) Call Header("Entering ReadGeom_siesta")
|
|
| 28 |
|
|
| 29 |
IF (.NOT.ALLOCATED(IdxSpecies)) ALLOCATE(IdxSpecies(NAt)) |
|
| 30 |
|
|
| 31 |
DO I=1,NGeomI |
|
| 32 |
IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
|
| 33 |
|
|
| 34 |
DO J=1,NAt |
|
| 35 |
READ(IOIN,*) XyzGeomI(I,1:3,J),IdxSpecies(J) |
|
| 36 |
END DO |
|
| 37 |
|
|
| 38 |
If (Debug) THEN |
|
| 39 |
WRITE(*,*) "Geom ",I |
|
| 40 |
DO J=1,NAt |
|
| 41 |
WRITE(*,'(1X,3(1X,F15.6),1X,I5)') XyzGeomI(I,1:3,J),IdxSpecies(J) |
|
| 42 |
END DO |
|
| 43 |
END IF |
|
| 44 |
END DO |
|
| 45 |
|
|
| 46 |
if (debug) Call Header("Exiting ReadGeom_siesta")
|
|
| 47 |
|
|
| 48 |
END SUBROUTINE ReadGeom_siesta |
|
| src/CleanString.f90 (revision 5) | ||
|---|---|---|
| 1 |
|
|
| 2 |
SUBROUTINE CleanString(String,CleanStr) |
|
| 3 |
! This subroutine cleans a string, that is: it removes some characters |
|
| 4 |
! from it that are in CleanString input variable |
|
| 5 |
|
|
| 6 |
Use VarTypes |
|
| 7 |
|
|
| 8 |
IMPLICIT NONE |
|
| 9 |
|
|
| 10 |
! Input Variables |
|
| 11 |
CHARACTER(*), INTENT(INOUT) :: String |
|
| 12 |
CHARACTER(*), INTENT(IN) :: CleanStr |
|
| 13 |
|
|
| 14 |
INTEGER(KINT) :: I,J |
|
| 15 |
|
|
| 16 |
|
|
| 17 |
I=Scan(String,CleanStr) |
|
| 18 |
DO WHILE (I/=0) |
|
| 19 |
String=String(1:I-1) // String (I+1:) |
|
| 20 |
I=Scan(String,CleanStr) |
|
| 21 |
END DO |
|
| 22 |
|
|
| 23 |
END SUBROUTINE CleanString |
|
| src/Opt_Geom.f90 (revision 5) | ||
|---|---|---|
| 1 |
! This subroutine optimizes a geometry. It is mainly here for debugging purposes.. |
|
| 2 |
! It has been designed to be almost independent of the rest of the code. |
|
| 1 |
! This subroutine optimizes a geometry. |
|
| 2 |
! Initially, it was mainly here for debugging purposes.. |
|
| 3 |
!so It has been designed to be almost independent of the rest of the code. |
|
| 4 |
! It is now an (almost) officiel option. |
|
| 3 | 5 |
|
| 4 | 6 |
SUBROUTINE Opt_geom(IGeom,Nat,NCoord,Coord,Geom,E,Flag_Opt_Geom,Step_method) |
| 5 | 7 |
|
| 8 |
use VarTypes |
|
| 6 | 9 |
use Path_module, only : maxcyc,sthresh,gthresh,Hinv,Smax,Nom,Atome,OrderInv,indzmat,& |
| 7 | 10 |
XyzGeomF,IntCoordF,UMat,ScanCoord,Coordinate,NPrim,& |
| 8 | 11 |
BTransInv,BTransInv_local,XyzGeomI,Xprimitive_t,ScanCoord,& |
| 9 |
Coordinate,Pi,UMat_local,NCart |
|
| 10 |
use VarTypes |
|
| 12 |
Coordinate,Pi,UMat_local,NCart, DynMaxStep,FPrintGeom,GeomFile, AtName,Renum,Order |
|
| 13 |
use Io_module, only : IoGeom |
|
| 14 |
|
|
| 11 | 15 |
IMPLICIT NONE |
| 12 | 16 |
|
| 13 | 17 |
INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IGeom |
| ... | ... | |
| 17 | 21 |
REAL(KREAL), INTENT(OUT) :: E |
| 18 | 22 |
LOGICAL, INTENT(IN) :: Flag_Opt_Geom |
| 19 | 23 |
|
| 20 |
! As this subroutine is here for debugging, debug=T ! |
|
| 21 |
LOGICAL :: debug |
|
| 22 |
LOGICAL :: Fini |
|
| 23 |
LOGICAL, SAVE :: FRST=.TRUE. |
|
| 24 | 24 |
|
| 25 |
! Variables |
|
| 26 |
INTEGER(KINT) :: IOpt, I,J,Iat, IBEG |
|
| 27 |
REAL(KREAL), ALLOCATABLE :: GradTmp(:),ZeroVec(:) ! 3*Nat or 3*Nat-6 |
|
| 28 |
REAL(KREAL), ALLOCATABLE :: GeomOld(:),GradOld(:) ! (3*Nat or 3*Nat-6) |
|
| 29 |
REAL(KREAL), ALLOCATABLE :: GeomRef(:) ! (3*Nat or 3*Nat-6) |
|
| 30 |
REAL(KREAL), ALLOCATABLE :: GeomTmp2(:),GradTmp2(:) ! 3*Nat or 3*Nat-6 |
|
| 31 |
REAL(KREAL), ALLOCATABLE :: Hess_local(:,:) |
|
| 32 |
REAL(KREAL), ALLOCATABLE :: GeomCart(:,:) !(Nat,3) |
|
| 33 |
REAL(KREAL), ALLOCATABLE :: GeomCart_old(:,:) !(Nat,3) |
|
| 34 |
REAL(KREAL), ALLOCATABLE :: Hprim(:,:) !(NPrim,NPrim) |
|
| 35 |
REAL(KREAL), ALLOCATABLE :: HprimU(:,:) !(NPrim,3*Nat-6)) |
|
| 36 |
REAL(KREAL), ALLOCATABLE :: NewGeom(:) !NCoord=3*Nat-6 |
|
| 37 |
REAL(KREAL), ALLOCATABLE :: NewGradTmp(:) |
|
| 38 |
REAL(KREAL), ALLOCATABLE :: Hess_local_inv(:,:) ! used in diis |
|
| 39 |
REAL(KREAL) :: NormStep, FactStep, HP |
|
| 40 |
|
|
| 41 | 25 |
INTERFACE |
| 42 | 26 |
function valid(string) result (isValid) |
| 43 | 27 |
CHARACTER(*), intent(in) :: string |
| ... | ... | |
| 85 | 69 |
|
| 86 | 70 |
END INTERFACE |
| 87 | 71 |
|
| 72 |
|
|
| 73 |
LOGICAL :: debug |
|
| 74 |
LOGICAL :: Fini |
|
| 75 |
LOGICAL, SAVE :: FRST=.TRUE. |
|
| 76 |
|
|
| 77 |
! Variables |
|
| 78 |
INTEGER(KINT) :: IOpt, I,J,Iat, IBEG |
|
| 79 |
REAL(KREAL), ALLOCATABLE :: GradTmp(:),ZeroVec(:) ! 3*Nat or 3*Nat-6 |
|
| 80 |
REAL(KREAL), ALLOCATABLE :: GeomOld(:),GradOld(:) ! (3*Nat or 3*Nat-6) |
|
| 81 |
REAL(KREAL), ALLOCATABLE :: GeomRef(:) ! (3*Nat or 3*Nat-6) |
|
| 82 |
REAL(KREAL), ALLOCATABLE :: GeomTmp2(:),GradTmp2(:) ! 3*Nat or 3*Nat-6 |
|
| 83 |
REAL(KREAL), ALLOCATABLE :: Hess_local(:,:) |
|
| 84 |
REAL(KREAL), ALLOCATABLE :: GeomCart(:,:) !(Nat,3) |
|
| 85 |
REAL(KREAL), ALLOCATABLE :: GeomCart_old(:,:) !(Nat,3) |
|
| 86 |
REAL(KREAL), ALLOCATABLE :: Hprim(:,:) !(NPrim,NPrim) |
|
| 87 |
REAL(KREAL), ALLOCATABLE :: HprimU(:,:) !(NPrim,3*Nat-6)) |
|
| 88 |
REAL(KREAL), ALLOCATABLE :: NewGeom(:) !NCoord=3*Nat-6 |
|
| 89 |
REAL(KREAL), ALLOCATABLE :: NewGradTmp(:) |
|
| 90 |
REAL(KREAL), ALLOCATABLE :: Hess_local_inv(:,:) ! used in diis |
|
| 91 |
REAL(KREAL) :: NormStep, FactStep, HP, MaxStep |
|
| 92 |
REAL(KREAL) :: Eold |
|
| 93 |
|
|
| 88 | 94 |
debug=valid('OptGeom')
|
| 89 | 95 |
|
| 90 | 96 |
E=0. |
| 97 |
Eold=0. |
|
| 98 |
MaxStep=SMax |
|
| 91 | 99 |
|
| 92 | 100 |
if (debug) Call Header("Entering Geom Optimization")
|
| 93 | 101 |
|
| ... | ... | |
| 95 | 103 |
ALLOCATE(GradOld(NCoord),GeomOld(NCoord),ZeroVec(NCoord)) |
| 96 | 104 |
ALLOCATE(GeomRef(NCoord)) |
| 97 | 105 |
ALLOCATE(Hess_local(NCoord,NCoord)) |
| 98 |
ALLOCATE(GeomCart(Nat,3),GeomCart_old(Nat,3))
|
|
| 99 |
ALLOCATE(NewGeom(NCoord))
|
|
| 100 |
ALLOCATE(NewGradTmp(NCoord))
|
|
| 101 |
ALLOCATE(Hess_local_inv(NCoord,NCoord))
|
|
| 106 |
ALLOCATE(GeomCart(Nat,3),GeomCart_old(Nat,3)) |
|
| 107 |
ALLOCATE(NewGeom(NCoord)) |
|
| 108 |
ALLOCATE(NewGradTmp(NCoord)) |
|
| 109 |
ALLOCATE(Hess_local_inv(NCoord,NCoord)) |
|
| 102 | 110 |
|
| 103 | 111 |
IOpt=0 |
| 104 | 112 |
ZeroVec=0.d0 |
| ... | ... | |
| 212 | 220 |
CASE DEFAULT |
| 213 | 221 |
WRITE (*,*) "Coord=",TRIM(COORD)," not recognized, opt_Geom.f90, L164. Stop" |
| 214 | 222 |
STOP |
| 215 |
END SELECT
|
|
| 223 |
END SELECT |
|
| 216 | 224 |
|
| 217 | 225 |
! Go to optimization |
| 218 |
GeomOld=0.d0 ! Internal coordinates
|
|
| 219 |
GeomCart_old=0.d0 ! Cartesian coordinates
|
|
| 226 |
GeomOld=0.d0 ! Internal coordinates |
|
| 227 |
GeomCart_old=0.d0 ! Cartesian coordinates |
|
| 220 | 228 |
|
| 229 |
IF (FPrintGeom) THEN |
|
| 230 |
OPEN(IOGeom,File=GeomFile) |
|
| 231 |
END IF |
|
| 232 |
|
|
| 221 | 233 |
Fini=.FALSE. |
| 222 | 234 |
DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
| 223 | 235 |
IOpt=IOpt+1 |
| ... | ... | |
| 251 | 263 |
WRITE(*,*) "Energy and Coordinates:" |
| 252 | 264 |
WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
| 253 | 265 |
WRITE(*,*) "Geom Old:" |
| 254 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,13)) |
|
| 255 |
END IF |
|
| 266 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,12)) |
|
| 267 |
WRITE(*,*) "Grad:" |
|
| 268 |
WRITE(*,'(F12.6,12(1X,F8.3))') GradTmp(1:min(NCoord,12)) |
|
| 269 |
END IF |
|
| 256 | 270 |
|
| 257 |
IF (IOpt.GE.2) THEN |
|
| 271 |
IF (FPrintGeom) THEN |
|
| 272 |
WRITE(IoGeom,*) Nat |
|
| 273 |
WRITE(IoGeom,"(' Geom. ',I5,' Energy= ',F15.6)") IOpt, E
|
|
| 274 |
|
|
| 275 |
DO I=1,Nat |
|
| 276 |
If (renum) THEN |
|
| 277 |
Iat=Order(I) |
|
| 278 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(I)),GeomCart(Iat,:),GradTmp(3*Iat-2:3*Iat) |
|
| 279 |
ELSE |
|
| 280 |
Iat=OrderInv(I) |
|
| 281 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(Iat)),GeomCart(I,:),GradTmp(3*I-2:3*I) |
|
| 282 |
END IF |
|
| 283 |
END DO |
|
| 284 |
END IF |
|
| 285 |
|
|
| 286 |
IF (IOpt.GE.2) THEN |
|
| 258 | 287 |
! We have enough geometries and gradient to update the hessian (or its |
| 259 | 288 |
! inverse) |
| 260 | 289 |
GradTmp2=GradTmp-GradOld |
| ... | ... | |
| 313 | 342 |
! If (IOpt.LT.5) GradTmp=(IOpt*GradTmp+(5-IOpt)*0.01*Grad(IGeom,:))/5.d0 |
| 314 | 343 |
NormStep=sqrt(DOT_Product(GradTmp,GradTmp)) |
| 315 | 344 |
WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L215, NormStep=', NormStep, 'Step Threshold=', SThresh |
| 316 |
FactStep=min(1.d0,SMax/NormStep)
|
|
| 345 |
FactStep=min(1.d0,MaxStep/NormStep)
|
|
| 317 | 346 |
Fini=(NormStep.LE.SThresh) |
| 318 | 347 |
NormStep=sqrt(DOT_Product(GradOld,GradOld)) ! GradOld is the value of gradients. |
| 319 | 348 |
WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L219, NormStep (Gradient)=', NormStep, 'Gradient Threshold=', GThresh |
| ... | ... | |
| 321 | 350 |
if (debug) WRITE(*,*) "DBG OptGeom FactStep=",FactStep |
| 322 | 351 |
GradTmp=GradTmp*FactStep ! GradTmp is step size here, from Step_RFO_all. |
| 323 | 352 |
|
| 353 |
|
|
| 354 |
if (DynMaxStep.AND.(IOpt>1)) THEN |
|
| 355 |
If (E<EOld) Then |
|
| 356 |
MaxStep=min(1.1*MaxStep,2.*SMax) |
|
| 357 |
ELSE |
|
| 358 |
MaxStep=max(0.8*MaxStep,SMax/2.) |
|
| 359 |
END IF |
|
| 360 |
if (debug) WRITE(*,*) "Dynamically updated Maximum step in Opt_Geom:",MaxStep,MaxStep/SMax |
|
| 361 |
|
|
| 362 |
END IF |
|
| 363 |
|
|
| 324 | 364 |
Call Check_step(Coord,Nat,NCoord,GeomOld,GradTmp) |
| 325 | 365 |
|
| 326 | 366 |
Geom=GeomOld+GradTmp ! GradTmp is step size here, from Step_RFO_all. |
| 327 | 367 |
|
| 368 |
EOld=E |
|
| 369 |
|
|
| 328 | 370 |
IF (debug) THEN |
| 329 | 371 |
WRITE(*,*) "L235, DBG OptGeom, IGeom=",IGeom," IOpt=", IOpt |
| 330 | 372 |
SELECT CASE (COORD) |
| ... | ... | |
| 390 | 432 |
IF (Fini) THEN |
| 391 | 433 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," converged in ",Iopt," cycles, Energy =",E |
| 392 | 434 |
ELSE |
| 393 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom,"*NOT* converged in ",Iopt," cycles, Last Energy = ",E |
|
| 435 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," *NOT* converged in ",Iopt," cycles, Last Energy = ",E
|
|
| 394 | 436 |
END IF |
| 395 | 437 |
|
| 396 | 438 |
WRITE(*,*) "Initial Geometry:" |
| src/ReadInput_mopac.f90 (revision 5) | ||
|---|---|---|
| 1 |
SUBROUTINE ReadInput_Mopac |
|
| 2 |
|
|
| 3 |
! This routine reads an input template for MOPAC |
|
| 4 |
|
|
| 5 |
use VarTypes |
|
| 6 |
use Path_module |
|
| 7 |
use Io_module |
|
| 8 |
|
|
| 9 |
IMPLICIT NONE |
|
| 10 |
|
|
| 11 |
INTERFACE |
|
| 12 |
function valid(string) result (isValid) |
|
| 13 |
CHARACTER(*), intent(in) :: string |
|
| 14 |
logical :: isValid |
|
| 15 |
END function VALID |
|
| 16 |
END INTERFACE |
|
| 17 |
|
|
| 18 |
|
|
| 19 |
CHARACTER(132) :: Line,Line2 |
|
| 20 |
INTEGER(KINT) :: LineL, Idx, NTmp |
|
| 21 |
|
|
| 22 |
LOGICAL :: Debug |
|
| 23 |
|
|
| 24 |
|
|
| 25 |
Debug=Valid("readinput").OR.Valid("readinput_mopac")
|
|
| 26 |
|
|
| 27 |
if (debug) Call Header("Entering ReadInput_mopac")
|
|
| 28 |
|
|
| 29 |
! The structure is: |
|
| 30 |
! A MOPAC data set normally consists of one line of keywords, two lines of user-defined text, then the coordinates |
|
| 31 |
! Then a blank line or a line of 0. |
|
| 32 |
! then the symmetry description. |
|
| 33 |
! comment lines start with * and can be anywhere !!! |
|
| 34 |
|
|
| 35 |
! First, the root |
|
| 36 |
IF (DEBUG) WRITE(*,*) "Reading Mopac input" |
|
| 37 |
ALLOCATE(Mopac_Root) |
|
| 38 |
NULLIFY(Mopac_Root%next) |
|
| 39 |
ALLOCATE(Mopac_Comment) |
|
| 40 |
NULLIFY(Mopac_Comment%next) |
|
| 41 |
ALLOCATE(Mopac_End) |
|
| 42 |
NuLLIFY(Mopac_End%Next) |
|
| 43 |
Current => Mopac_root |
|
| 44 |
CurCom => Mopac_Comment |
|
| 45 |
LineL=1 |
|
| 46 |
NTmp=0 |
|
| 47 |
DO WHILE (NTmp.LT.3) |
|
| 48 |
READ(IOIN,'(A)') Line |
|
| 49 |
Line=AdjustL(Line) |
|
| 50 |
LineL=len(Trim(Line)) |
|
| 51 |
IF (Line(1:1)/="*") THEN |
|
| 52 |
IF (NTmp==0) THEN |
|
| 53 |
Line2=Line |
|
| 54 |
Call UpCase(Line2) |
|
| 55 |
Idx=Index(Line2,'GRADIENTS') |
|
| 56 |
If (Idx==0) Line=TRIM(Line) // " GRADIENTS" |
|
| 57 |
Idx=Index(Line2,'1SCF') |
|
| 58 |
If (Idx==0) Line=TRIM(Line) // " 1SCF" |
|
| 59 |
END IF |
|
| 60 |
current%Line=TRIM(Line) |
|
| 61 |
ALLOCATE(current%next) |
|
| 62 |
Current => Current%next |
|
| 63 |
Nullify(Current%next) |
|
| 64 |
NTmp=NTmp+1 |
|
| 65 |
ELSE |
|
| 66 |
CurCom%Line=TRIM(LINE) |
|
| 67 |
ALLOCATE(CurCom%Next) |
|
| 68 |
CurCom => CurCom%Next |
|
| 69 |
NULLIFY(CurCom%Next) |
|
| 70 |
END IF |
|
| 71 |
END DO |
|
| 72 |
|
|
| 73 |
! Current => Mopac_root |
|
| 74 |
! DO WHILE (ASSOCIATED(Current%next)) |
|
| 75 |
! WRITE(*,'(1X,A)') Trim(current%line) |
|
| 76 |
! Current => current%next |
|
| 77 |
! END DO |
|
| 78 |
|
|
| 79 |
! Now the geometry... that we just skip :) |
|
| 80 |
IF (DEBUG) WRITE(*,*) "Reading Mopac Geometry" |
|
| 81 |
Mopac_EndGeom="" |
|
| 82 |
LineL=1 |
|
| 83 |
DO WHILE (LineL.NE.0) |
|
| 84 |
READ(IOIN,'(A)',END=989) Line |
|
| 85 |
Line=AdjustL(Line) |
|
| 86 |
LineL=len(Trim(Line)) |
|
| 87 |
! The last line might be either blank or filled with 0 |
|
| 88 |
IF (Line(1:1)=="0") THEN |
|
| 89 |
LineL=0 |
|
| 90 |
Mopac_EndGeom=Trim(Line) |
|
| 91 |
END IF |
|
| 92 |
IF (Line(1:1)=="*") THEN |
|
| 93 |
CurCom%Line=TRIM(LINE) |
|
| 94 |
ALLOCATE(CurCom%Next) |
|
| 95 |
CurCom => CurCom%Next |
|
| 96 |
NULLIFY(CurCom%Next) |
|
| 97 |
END IF |
|
| 98 |
END DO |
|
| 99 |
|
|
| 100 |
! If we are here, there might be something else to read: Mopac_end |
|
| 101 |
|
|
| 102 |
! We now read the last part |
|
| 103 |
IF (DEBUG) WRITE(*,*) "Reading Mopac End" |
|
| 104 |
! READ(IOIN,'(A)') Line |
|
| 105 |
Current => Mopac_End |
|
| 106 |
LineL=1 |
|
| 107 |
DO WHILE (1.EQ.1) |
|
| 108 |
READ(IOIN,'(A)',END=989) Line |
|
| 109 |
Line=AdjustL(Line) |
|
| 110 |
LineL=len(Trim(Line)) |
|
| 111 |
IF (Line(1:1)/="*") THEN |
|
| 112 |
current%Line=TRIM(Line) |
|
| 113 |
ALLOCATE(current%next) |
|
| 114 |
Current => Current%next |
|
| 115 |
Nullify(Current%next) |
|
| 116 |
NTmp=NTmp+1 |
|
| 117 |
ELSE |
|
| 118 |
CurCom%Line=TRIM(LINE) |
|
| 119 |
ALLOCATE(CurCom%Next) |
|
| 120 |
CurCom => CurCom%Next |
|
| 121 |
NULLIFY(CurCom%Next) |
|
| 122 |
END IF |
|
| 123 |
END DO |
|
| 124 |
989 CONTINUE |
|
| 125 |
|
|
| 126 |
if (debug) Call Header("Exiting ReadInput_mopac")
|
|
| 127 |
|
|
| 128 |
END SUBROUTINE READINPUT_Mopac |
|
| src/ReadGeom_turbomole.f90 (revision 5) | ||
|---|---|---|
| 1 |
SUBROUTINE ReadGeom_turbomole |
|
| 2 |
|
|
| 3 |
Use Path_module |
|
| 4 |
Use Io_module |
|
| 5 |
|
|
| 6 |
IMPLICIT NONE |
|
| 7 |
|
|
| 8 |
CHARACTER(132) :: Line |
|
| 9 |
|
|
| 10 |
INTEGER(KINT) :: I, J, JStart |
|
| 11 |
|
|
| 12 |
LOGICAL :: Debug |
|
| 13 |
|
|
| 14 |
INTERFACE |
|
| 15 |
function valid(string) result (isValid) |
|
| 16 |
CHARACTER(*), intent(in) :: string |
|
| 17 |
logical :: isValid |
|
| 18 |
END function VALID |
|
| 19 |
END INTERFACE |
|
| 20 |
|
|
| 21 |
debug=valid('Read_geom').or.Valid('readgeom_turbomole')
|
|
| 22 |
|
|
| 23 |
if (debug) Call Header("Entering ReadGeom_Turbomole")
|
|
| 24 |
|
|
| 25 |
if (debug) WRITE(*,*) "NgeomI:",NGeomI |
|
| 26 |
|
|
| 27 |
DO I=1,NGeomI |
|
| 28 |
IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
|
| 29 |
JStart=1 |
|
| 30 |
! read the $coord line, or $user-defined, or $end |
|
| 31 |
Line='$ok' |
|
| 32 |
DO WHILE (Line(1:1).EQ."$") |
|
| 33 |
READ(IOIN,'(A)') Line |
|
| 34 |
Line=AdjustL(Line) |
|
| 35 |
END DO |
|
| 36 |
J=1 |
|
| 37 |
READ(Line,*) XyzGeomI(I,1:3,J),AtName(J) |
|
| 38 |
DO J=2,NAt |
|
| 39 |
READ(IOIN,*) XyzGeomI(I,1:3,J),AtName(J) |
|
| 40 |
END DO |
|
| 41 |
XyzGeomI(I,:,:)= XyzGeomI(I,:,:)*a0 |
|
| 42 |
If (Debug) THEN |
|
| 43 |
WRITE(*,*) "Geom ",I |
|
| 44 |
DO J=1,NAt |
|
| 45 |
WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(J),XyzGeomI(I,1:3,J) |
|
| 46 |
END DO |
|
| 47 |
END IF |
|
| 48 |
END DO |
|
| 49 |
|
|
| 50 |
if (debug) Call Header("Exiting ReadGeom_turbomole")
|
|
| 51 |
|
|
| 52 |
END SUBROUTINE ReadGeom_turbomole |
|
| src/ReadGeom_vasp.f90 (revision 5) | ||
|---|---|---|
| 1 |
SUBROUTINE ReadGeom_vasp |
|
| 2 |
|
|
| 3 |
Use Path_module |
|
| 4 |
Use Io_module |
|
| 5 |
|
|
| 6 |
IMPLICIT NONE |
|
| 7 |
|
|
| 8 |
|
|
| 9 |
CHARACTER(132) :: LineTmp,Line |
|
| 10 |
|
|
| 11 |
INTEGER(KINT), ALLOCATABLE :: NbAtType(:) !na |
|
| 12 |
INTEGER(KINT) :: NbType, NbTypeUser |
|
| 13 |
INTEGER(KINT) :: I, J, Iat, NAtP, Idx |
|
| 14 |
INTEGER(KINT) :: IGeom |
|
| 15 |
REAL(KREAL) :: Xt,Yt,Zt |
|
| 16 |
LOGICAL :: Debug, TChk |
|
| 17 |
CHARACTER(4), ALLOCATABLE :: FFFt(:,:) ! 3,Na |
|
| 18 |
LOGICAL, ALLOCATABLE :: FFFl(:,:) ! 3,Na |
|
| 19 |
|
|
| 20 |
!!! for VASP inputs |
|
| 21 |
! latx_loc used to check that the lattice parameters are the same for all geometries |
|
| 22 |
REAL(KREAL) :: lata_loc(3), latb_loc(3), latc_loc(3) |
|
| 23 |
! VaspPar_loc is the local value of the vasp parametre |
|
| 24 |
REAL(KREAL) :: VaspPar_loc |
|
| 25 |
! Vdir_loc is used to convert the read geometry to Cartesian. |
|
| 26 |
! V_direct is set by the first geometry. |
|
| 27 |
CHARACTER(LCHARS) :: Vdir_loc |
|
| 28 |
|
|
| 29 |
|
|
| 30 |
INTERFACE |
|
| 31 |
function valid(string) result (isValid) |
|
| 32 |
CHARACTER(*), intent(in) :: string |
|
| 33 |
logical :: isValid |
|
| 34 |
END function VALID |
|
| 35 |
END INTERFACE |
|
| 36 |
|
|
| 37 |
debug=valid('Read_geom').or.valid('ReadGeom_vasp')
|
|
| 38 |
|
|
| 39 |
if (debug) Call Header("Entering ReadGeom_vasp")
|
|
| 40 |
|
|
| 41 |
ALLOCATE(FFF(3,nat),FFFl(3,Nat),FFFt(3,Nat)) |
|
| 42 |
! First geometry is a bit special for VASP as we have to set |
|
| 43 |
! many things |
|
| 44 |
IGeom=1 |
|
| 45 |
IF (DEBUG) WRITE(*,*) "Reading Geom :",IGeom |
|
| 46 |
READ(IOIN,'(A)') Vasp_Title |
|
| 47 |
READ(IOIN,*) Vasp_param |
|
| 48 |
|
|
| 49 |
READ(IOIN,*) Lat_a |
|
| 50 |
READ(IOIN,*) Lat_b |
|
| 51 |
READ(IOIN,*) Lat_c |
|
| 52 |
|
|
| 53 |
Lat_a=Lat_a*Vasp_param |
|
| 54 |
Lat_b=Lat_b*Vasp_param |
|
| 55 |
Lat_c=Lat_c*Vasp_param |
|
| 56 |
|
|
| 57 |
ALLOCATE(NbAtType(nat)) |
|
| 58 |
READ(IOIN,'(A)') Vasp_types |
|
| 59 |
! First, how many different types ? |
|
| 60 |
NbAtType=0 |
|
| 61 |
READ(Vasp_types,*,END=999) NbAtType |
|
| 62 |
999 CONTINUE |
|
| 63 |
NbType=0 |
|
| 64 |
NatP=0 |
|
| 65 |
DO WHILE (NbAtType(NbType+1).NE.0) |
|
| 66 |
NbType=NbType+1 |
|
| 67 |
Natp=Natp+NbAtType(NbType) |
|
| 68 |
END DO |
|
| 69 |
|
|
| 70 |
|
|
| 71 |
if (NAtp.NE.Nat) THEN |
|
| 72 |
WRITE(IOOUT,*) 'WARNING Number of atoms not consistent between NAMELIST &path and First geom' |
|
| 73 |
WRITE(IOOUT,*) "Using:",Natp |
|
| 74 |
DEALLOCATE(XyzGeomI, AtName) |
|
| 75 |
Nat=Natp |
|
| 76 |
ALLOCATE(XyzGeomI(NGeomI,3,Nat), AtName(NAt)) |
|
| 77 |
END if |
|
| 78 |
|
|
| 79 |
! Do we know the atom types ? |
|
| 80 |
IF (AtTypes(1).EQ.' ') THEN |
|
| 81 |
! user has not provided atom types... we have to find them by ourselves |
|
| 82 |
! by looking into the POTCAR file... |
|
| 83 |
INQUIRE(File="POTCAR", EXIST=Tchk) |
|
| 84 |
IF (.NOT.Tchk) THEN |
|
| 85 |
WRITE(*,*) "ERROR! No AtTypes provided, and POTCAR file not found" |
|
| 86 |
STOP |
|
| 87 |
END IF |
|
| 88 |
OPEN(IOTMP,File="POTCAR") |
|
| 89 |
DO I=1,NbType |
|
| 90 |
Line='Empty' |
|
| 91 |
DO WHILE (Line(1:5).NE.'TITEL') |
|
| 92 |
READ(IOTMP,'(A)') Line |
|
| 93 |
Line=AdjustL(Line) |
|
| 94 |
END DO |
|
| 95 |
Line=adjustl(Line(9:)) |
|
| 96 |
Idx=index(Line," ") |
|
| 97 |
Line=adjustl(Line(Idx+1:)) |
|
| 98 |
AtTypes(I)=Line(1:2) |
|
| 99 |
END DO |
|
| 100 |
if (debug) WRITE(*,'(A,100(1X,A2))') "ReadG:VASP AtTypes",AtTypes(1:NbType) |
|
| 101 |
CLOSE(IOTMP) |
|
| 102 |
|
|
| 103 |
ELSE !AtTypes(1).EQ.' ' |
|
| 104 |
! user has provided atom types |
|
| 105 |
NbTypeUser=0 |
|
| 106 |
DO WHILE (AtTypes(NbTypeUser+1).NE.' ') |
|
| 107 |
NbTypeUser=NbTypeUser+1 |
|
| 108 |
END DO |
|
| 109 |
IF (NbType.NE.NbTypeUser) THEN |
|
| 110 |
WRITE(*,*) "ERROR Read_Geom : NbType in POSCAR do not match AtTypes" |
|
| 111 |
STOP |
|
| 112 |
END IF |
|
| 113 |
END IF |
|
| 114 |
|
|
| 115 |
IAt=1 |
|
| 116 |
DO I=1,NbType |
|
| 117 |
DO J=1,NbAtType(I) |
|
| 118 |
AtName(Iat)=AtTypes(I) |
|
| 119 |
Iat=Iat+1 |
|
| 120 |
END DO |
|
| 121 |
END DO |
|
| 122 |
DEALLOCATE(NbAtType) |
|
| 123 |
|
|
| 124 |
NbTypes=NbType |
|
| 125 |
|
|
| 126 |
READ(IOIN,'(A)') Vasp_comment |
|
| 127 |
READ(IOIN,'(A)') Vasp_direct |
|
| 128 |
|
|
| 129 |
V_direct=adjustl(Vasp_direct) |
|
| 130 |
Call upcase(V_direct) |
|
| 131 |
|
|
| 132 |
if (debug) WRITE(*,*) "V_direct=",Trim(V_Direct) |
|
| 133 |
|
|
| 134 |
DO I=1,Nat |
|
| 135 |
READ(IOIN,*) XyzGeomI(IGeom,1:3,I),FFF(1:3,I) |
|
| 136 |
DO J=1,3 |
|
| 137 |
FFF(J,I)=AdjustL(FFF(J,I)) |
|
| 138 |
FFFl(j,i)=(FFF(j,i)(1:1).EQ.'T').OR.(FFF(j,i)(1:1).EQ.'t') |
|
| 139 |
END DO |
|
| 140 |
|
|
| 141 |
END DO |
|
| 142 |
IF (V_direct(1:6).EQ.'DIRECT') THEN |
|
| 143 |
DO I=1,Nat |
|
| 144 |
Xt=XyzGeomI(IGeom,1,I) |
|
| 145 |
Yt=XyzGeomI(IGeom,2,I) |
|
| 146 |
Zt=XyzGeomI(IGeom,3,I) |
|
| 147 |
XyzGeomI(IGeom,1,I)=Xt*lat_a(1)+Yt*lat_b(1)+Zt*lat_c(1) |
|
| 148 |
XyzGeomI(IGeom,2,I)=Xt*lat_a(2)+Yt*lat_b(2)+Zt*lat_c(2) |
|
| 149 |
XyzGeomI(IGeom,3,I)=Xt*lat_a(3)+Yt*lat_b(3)+Zt*lat_c(3) |
|
| 150 |
END DO |
|
| 151 |
|
|
| 152 |
END IF |
|
| 153 |
|
|
| 154 |
ALLOCATE(X0_vasp(Nat),Y0_vasp(Nat),Z0_vasp(Nat)) |
|
| 155 |
X0_vasp=XyzGeomI(IGeom,1,:) |
|
| 156 |
Y0_vasp=XyzGeomI(IGeom,2,:) |
|
| 157 |
Z0_vasp=XyzGeomI(IGeom,3,:) |
|
| 158 |
|
|
| 159 |
if (debug) THEN |
|
| 160 |
WRITE(*,*) Nat |
|
| 161 |
WRITE(*,*) "Geom ",IGeom,"/",NGeomI |
|
| 162 |
DO I=1,Nat |
|
| 163 |
WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(I),XyzGeomI(IGeom,1:3,I) |
|
| 164 |
END DO |
|
| 165 |
END IF |
|
| 166 |
|
|
| 167 |
|
|
| 168 |
DO IGeom=2,NGeomI |
|
| 169 |
!!! PFL 16th March 2008 -> |
|
| 170 |
! Users might want to use different conditions for different geometries |
|
| 171 |
! i.e. to mix Cartesian and Direct :-p |
|
| 172 |
! thus we check for each geom which condition is used. |
|
| 173 |
! |
|
| 174 |
|
|
| 175 |
! Title |
|
| 176 |
READ(IOIN,*) LineTmp |
|
| 177 |
! if (debug) WRITE(*,*) "1 LineTmp:",Trim(LineTmp) |
|
| 178 |
! Vasp_Param |
|
| 179 |
READ(IOIN,*) VaspPar_loc |
|
| 180 |
! if (debug) WRITE(*,*) "2 LineTmp:",Trim(LineTmp) |
|
| 181 |
! Lattice parameters |
|
| 182 |
READ(IOIN,*) Lata_loc |
|
| 183 |
! if (debug) WRITE(*,*) "3 LineTmp:",Trim(LineTmp) |
|
| 184 |
READ(IOIN,*) latb_loc |
|
| 185 |
! if (debug) WRITE(*,*) "4 LineTmp:",Trim(LineTmp) |
|
| 186 |
READ(IOIN,*) Latc_loc |
|
| 187 |
! if (debug) WRITE(*,*) "5 LineTmp:",Trim(LineTmp) |
|
| 188 |
! Attypes |
|
| 189 |
READ(IOIN,*) LineTmp |
|
| 190 |
! if (debug) WRITE(*,*) "6 LineTmp:",Trim(LineTmp) |
|
| 191 |
! Comment |
|
| 192 |
READ(IOIN,*) LineTmp,line |
|
| 193 |
! if (debug) WRITE(*,*) "7 LineTmp:",Trim(LineTmp),Trim(Line) |
|
| 194 |
! V_direct |
|
| 195 |
READ(IOIN,*) Vdir_loc |
|
| 196 |
Vdir_loc=adjustl(Vdir_loc) |
|
| 197 |
Call upcase(Vdir_loc) |
|
| 198 |
! if (debug) WRITE(*,*) "8 LineTmp:",Trim(LineTmp) |
|
| 199 |
|
|
| 200 |
Lata_loc=Lata_loc*VaspPar_loc-Lat_a |
|
| 201 |
if (dot_product(lata_loc,Lata_loc).GE.1e-6) THEN |
|
| 202 |
WRITE(*,*) "Lattice parameter a is different between geometries 1 and ",IGeom |
|
| 203 |
WRITE(IOOUT,*) "Lattice parameter a is different between geometries 1 and ",IGeom |
|
| 204 |
STOP |
|
| 205 |
END IF |
|
| 206 |
|
|
| 207 |
Latb_loc=Latb_loc*VaspPar_loc-Lat_b |
|
| 208 |
if (dot_product(latb_loc,Latb_loc).GE.1e-6) THEN |
|
| 209 |
WRITE(*,*) "Lattice parameter b is different between geometries 1 and ",IGeom |
|
| 210 |
WRITE(IOOUT,*) "Lattice parameter b is different between geometries 1 and ",IGeom |
|
| 211 |
STOP |
|
| 212 |
END IF |
|
| 213 |
|
|
| 214 |
Latc_loc=Latc_loc*VaspPar_loc-Lat_c |
|
| 215 |
if (dot_product(latc_loc,Latc_loc).GE.1e-6) THEN |
|
| 216 |
WRITE(*,*) "Lattice parameter c is different between geometries 1 and ",IGeom |
|
| 217 |
WRITE(IOOUT,*) "Lattice parameter c is different between geometries 1 and ",IGeom |
|
| 218 |
STOP |
|
| 219 |
END IF |
|
| 220 |
|
|
| 221 |
DO I=1,Nat |
|
| 222 |
READ(IOIN,*) XyzGeomI(IGeom,1:3,I),FFFt(1:3,I) |
|
| 223 |
DO J=1,3 |
|
| 224 |
! A frozen atom in any geom is considered frozen in all geom |
|
| 225 |
FFFt(j,I)=AdjustL(FFFt(j,i)) |
|
| 226 |
FFFl(j,i)=FFFl(j,i).AND.(FFFt(j,i).EQ.'T') |
|
| 227 |
END DO |
|
| 228 |
END DO |
|
| 229 |
|
|
| 230 |
IF (Vdir_loc(1:6).EQ.'DIRECT') THEN |
|
| 231 |
DO I=1,Nat |
|
| 232 |
Xt=XyzGeomI(IGeom,1,I) |
|
| 233 |
Yt=XyzGeomI(IGeom,2,I) |
|
| 234 |
Zt=XyzGeomI(IGeom,3,I) |
|
| 235 |
XyzGeomI(IGeom,1,I)=Xt*lat_a(1)+Yt*lat_b(1)+Zt*lat_c(1) |
|
| 236 |
XyzGeomI(IGeom,2,I)=Xt*lat_a(2)+Yt*lat_b(2)+Zt*lat_c(2) |
|
| 237 |
XyzGeomI(IGeom,3,I)=Xt*lat_a(3)+Yt*lat_b(3)+Zt*lat_c(3) |
|
| 238 |
END DO |
|
| 239 |
END IF |
|
| 240 |
|
|
| 241 |
if (debug) THEN |
|
| 242 |
WRITE(*,*) Nat |
|
| 243 |
WRITE(*,*) "Geom ",IGeom,"/",NGeomI |
|
| 244 |
DO I=1,Nat |
|
| 245 |
WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(I),XyzGeomI(IGeom,1:3,I) |
|
| 246 |
END DO |
|
| 247 |
END IF |
|
| 248 |
|
|
| 249 |
END DO |
|
| 250 |
|
|
| 251 |
DO I=1,Nat |
|
| 252 |
DO J=1,3 |
|
| 253 |
if (FFFl(j,i)) FFF(j,i)="T" |
|
| 254 |
END DO |
|
| 255 |
END DO |
|
| 256 |
|
|
| 257 |
Deallocate(FFFl,FFFt) |
|
| 258 |
|
|
| 259 |
|
|
| 260 |
if (debug) Call Header("Exiting ReadGeom_vasp")
|
|
| 261 |
|
|
| 262 |
END SUBROUTINE ReadGeom_vasp |
|
| src/Io_module.f90 (revision 5) | ||
|---|---|---|
| 8 | 8 |
SAVE |
| 9 | 9 |
|
| 10 | 10 |
INTEGER(KINT) :: IOIN=11, IOOUT=12, IOCART=14 |
| 11 |
INTEGER(KINT) :: IOGEOM=15 |
|
| 11 | 12 |
INTEGER(KINT), PARAMETER :: IOTMP=21,IOTMP2=22, IOTMP3=23 |
| 13 |
INTEGER(KINT), PARAMETER :: IOERR=19 |
|
| 12 | 14 |
|
| 13 | 15 |
TYPE Input_Line |
| 14 | 16 |
CHARACTER(LCHARS) :: Line |
| 17 |
TYPE (Input_Line), POINTER :: Prev |
|
| 15 | 18 |
TYPE (Input_Line), POINTER :: Next |
| 16 | 19 |
END TYPE Input_Line |
| 17 | 20 |
|
| ... | ... | |
| 59 | 62 |
! WriteVasp controls the printing of the images coordinates in POSCAR files. |
| 60 | 63 |
LOGICAL :: WriteVasp |
| 61 | 64 |
|
| 65 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
|
| 66 |
! |
|
| 67 |
! Variables for SIESTA input |
|
| 68 |
! |
|
| 69 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
|
| 70 |
TYPE (Input_line), POINTER :: Siesta_Input |
|
| 71 |
TYPE (Input_line), POINTER :: Siesta_Comment_Species,Siesta_Comment_Coord |
|
| 72 |
TYPE (Input_Line), POINTER :: CurComSpec, CurComCoord |
|
| 73 |
CHARACTER(LCHARS) :: Siesta_Label, Siesta_CoordFile |
|
| 74 |
! Number of species used in Siesta |
|
| 75 |
INTEGER(KINT) :: Siesta_NbSpecies |
|
| 76 |
! Mass number for each species |
|
| 77 |
REAL(KREAL), ALLOCATABLE :: ListSpecies(:) ! NbSpecies |
|
| 78 |
! Name of each species |
|
| 79 |
CHARACTER(LCHARS), ALLOCATABLE :: Siesta_SpeciesName(:) ! NbSpecies |
|
| 80 |
! Species for each atom |
|
| 81 |
INTEGER(KINT), ALLOCATABLE :: IdxSpecies(:) ! NAt |
|
| 82 |
! What to add at the end of each coordinate line |
|
| 83 |
CHARACTER(LCHARS), ALLOCATABLE :: Siesta_Paste(:) ! Nat |
|
| 84 |
! This is the unit (ang or bohr) to read/write the coordinates |
|
| 85 |
REAL(KREAL) :: Siesta_Unit_Read, Siesta_Unit_Write |
|
| 86 |
! The lattice constant in case we are in periodic calculation |
|
| 87 |
REAL(KREAL) :: Siesta_LatticeConstant,Siesta_lat_unit |
|
| 62 | 88 |
|
| 63 | 89 |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 64 | 90 |
! |
| src/Read_geom.f90 (revision 5) | ||
|---|---|---|
| 1 | 1 |
SUBROUTINE Read_Geom(input) |
| 2 | 2 |
|
| 3 |
Use Path_module |
|
| 3 |
Use VarTypes |
|
| 4 |
Use Path_module, only : NGeomI |
|
| 4 | 5 |
Use Io_module |
| 5 | 6 |
|
| 6 | 7 |
IMPLICIT NONE |
| ... | ... | |
| 42 | 43 |
|
| 43 | 44 |
SELECT CASE(Input) |
| 44 | 45 |
CASE ('XYZ','CART')
|
| 45 |
DO I=1,NGeomI |
|
| 46 |
IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
|
| 47 |
READ(IOIN,*) NAtp |
|
| 48 |
if (NAtp.NE.Nat) THEN |
|
| 49 |
IF (I==1) THEN |
|
| 50 |
WRITE(IOOUT,*) 'WARNING Number of atoms not consistent between NAMELIST &path and First geom' |
|
| 51 |
WRITE(IOOUT,*) "Using:",Natp |
|
| 52 |
DEALLOCATE(XyzGeomI, AtName) |
|
| 53 |
Nat=Natp |
|
| 54 |
ALLOCATE(XyzGeomI(NGeomI,3,Nat), AtName(NAt)) |
|
| 55 |
ELSE |
|
| 56 |
WRITE(IOOUT,*) 'Number of atoms not consistent between geometries. STOP' |
|
| 57 |
STOP |
|
| 58 |
END IF |
|
| 59 |
END IF |
|
| 60 |
READ(IOIN,'(A)') Line |
|
| 61 |
DO J=1,NAt |
|
Formats disponibles : Unified diff