Revision 10 src/egrad_gaussian.f90

egrad_gaussian.f90 (revision 10)
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  DO I=1,Nat
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     If (renum) THEN
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        Iat=Order(I)
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        WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(I)),GeomCart(Iat,:), TRIM(Gauss_Paste(I))
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        WRITE(IOTMP,'(1X,A10,3(1X,F15.8),1X,A)') Trim(AtName(I)),GeomCart(Iat,:), TRIM(Gauss_Paste(I))
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     ELSE
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        Iat=OrderInv(I)
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        WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(Iat)),GeomCart(I,:), TRIM(Gauss_Paste(Iat))
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        WRITE(IOTMP,'(1X,A10,3(1X,F15.8),1X,A)') Trim(AtName(Iat)),GeomCart(I,:), TRIM(Gauss_Paste(Iat))
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     END IF
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  END DO
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