Révision 6
| src/ReadInput_siesta.f90 (revision 6) | ||
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IMPLICIT NONE |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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! |
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INTERFACE |
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! |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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Use io_module |
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implicit none |
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!--------------------------------------------------------------- Input Variables |
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character(len=*), intent(in) :: routine, msg |
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character(len=*), intent(in), optional :: file |
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integer(KINT), intent(in), optional :: line, unit |
| ... | ... | |
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INTEGER(KINT), OPTIONAL, INTENT(IN) :: Unit |
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END SUBROUTINE WriteList |
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END INTERFACE |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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! |
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END INTERFACE |
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! |
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
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CHARACTER(132) :: Line,Line2 |
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INTEGER(KINT) :: Idx |
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INTEGER(KINT) :: IAt,I |
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DO I=1,NAt |
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Search => Search%next |
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Read(Search%line,*) XTmp,YTmp,ZTmp,IdxSpecies(I) |
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! We give a name to this atom |
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IF (AtName(I)/="") THEN |
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! Write(Line,'(A,I5,1X,A2,1X,A32)') 'AtName & SpeciesName for atom ',I,AtName(I), & |
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! TRIM(Siesta_SpeciesName(IdxSpecies(I))) |
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! WRITE(*,'(1X,A)') Line |
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If (InString(Atname(I),TRIM(Siesta_SpeciesName(IdxSpecies(I))))==0) THEN |
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Write(Line,'(A,I5,1X,A2,1X,A32)') 'AtName /= SpeciesName for atom ',I,AtName(I), & |
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TRIM(Siesta_SpeciesName(IdxSpecies(I))) |
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Call Die('Readinput_siesta:Reading AtomicCoordinatesAndAtomicSpecies',Line,Unit=IOOUT)
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END IF |
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ELSE |
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AtName(I)=AdjustL(Trim(Siesta_SpeciesName(IdxSpecies(I)))) |
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END IF |
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! we look for something else at the end of the line |
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! We save everything but the x,y,z, and species description |
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Line=AdjustL(search%line) |
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! We skip x |
Formats disponibles : Unified diff