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[/] [openrisc/] [trunk/] [gnu-stable/] [gcc-4.5.1/] [gcc/] [testsuite/] [gfortran.fortran-torture/] [execute/] [pr32604.f90] - Blame information for rev 826

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1 303 jeremybenn 
MODULE TEST
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  IMPLICIT NONE
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  INTEGER, PARAMETER :: dp=KIND(0.0D0)
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  TYPE mulliken_restraint_type
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    INTEGER                         :: ref_count
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    REAL(KIND = dp)                 :: strength
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    REAL(KIND = dp)                 :: TARGET
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    INTEGER                         :: natoms
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    INTEGER, POINTER, DIMENSION(:)  :: atoms
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  END TYPE mulliken_restraint_type
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CONTAINS
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  SUBROUTINE INIT(mulliken)
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   TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken
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   ALLOCATE(mulliken%atoms(1))
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   mulliken%atoms(1)=1
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   mulliken%natoms=1
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   mulliken%target=0
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   mulliken%strength=0
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  END SUBROUTINE INIT
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  SUBROUTINE restraint_functional(mulliken_restraint_control,charges, &
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                                charges_deriv,energy,order_p)
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    TYPE(mulliken_restraint_type), &
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      INTENT(IN)                             :: mulliken_restraint_control
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    REAL(KIND=dp), DIMENSION(:, :), POINTER  :: charges, charges_deriv
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    REAL(KIND=dp), INTENT(OUT)               :: energy, order_p
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    INTEGER                                  :: I
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    REAL(KIND=dp)                            :: dum
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    charges_deriv=0.0_dp
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    order_p=0.0_dp
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    DO I=1,mulliken_restraint_control%natoms
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       order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
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                      -charges(mulliken_restraint_control%atoms(I),2)
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    ENDDO
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energy=mulliken_restraint_control%strength*(order_p-mulliken_restraint_control%target)**2
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dum=2*mulliken_restraint_control%strength*(order_p-mulliken_restraint_control%target)
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    DO I=1,mulliken_restraint_control%natoms
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       charges_deriv(mulliken_restraint_control%atoms(I),1)=  dum
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       charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
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    ENDDO
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END SUBROUTINE restraint_functional
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END MODULE
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    USE TEST
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    IMPLICIT NONE
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    TYPE(mulliken_restraint_type) :: mulliken
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    REAL(KIND=dp), DIMENSION(:, :), POINTER  :: charges, charges_deriv
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    REAL(KIND=dp) :: energy,order_p
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    ALLOCATE(charges(1,2),charges_deriv(1,2))
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    charges(1,1)=2.0_dp
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    charges(1,2)=1.0_dp
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    CALL INIT(mulliken)
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    CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
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    write(6,*) order_p
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END
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