94 lines
1.6 KiB
Fortran
94 lines
1.6 KiB
Fortran
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! ---
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double precision function knowles_function(alpha, m, x)
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BEGIN_DOC
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! Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
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! the Log "m" function ( equation (7) in the paper )
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END_DOC
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implicit none
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double precision, intent(in) :: alpha, x
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integer, intent(in) :: m
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!print*, x
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knowles_function = -alpha * dlog(1.d0-x**m)
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return
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end
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! ---
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double precision function derivative_knowles_function(alpha, m, x)
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BEGIN_DOC
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! Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
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END_DOC
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implicit none
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double precision, intent(in) :: alpha, x
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integer, intent(in) :: m
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double precision :: f
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f = x**(m-1)
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derivative_knowles_function = alpha * dble(m) * f / (1.d0 - x*f)
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return
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end
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! ---
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BEGIN_PROVIDER [double precision, alpha_knowles, (100)]
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BEGIN_DOC
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! Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
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! as a function of the nuclear charge
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END_DOC
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implicit none
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integer :: i
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! H-He
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alpha_knowles(1) = 5.d0
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alpha_knowles(2) = 5.d0
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! Li-Be
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alpha_knowles(3) = 7.d0
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alpha_knowles(4) = 7.d0
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! B-Ne
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do i = 5, 10
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alpha_knowles(i) = 5.d0
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enddo
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! Na-Mg
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do i = 11, 12
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alpha_knowles(i) = 7.d0
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enddo
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! Al-Ar
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do i = 13, 18
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alpha_knowles(i) = 5.d0
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enddo
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! K-Ca
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do i = 19, 20
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alpha_knowles(i) = 7.d0
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enddo
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! Sc-Zn
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do i = 21, 30
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alpha_knowles(i) = 5.d0
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enddo
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! Ga-Kr
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do i = 31, 100
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alpha_knowles(i) = 7.d0
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enddo
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END_PROVIDER
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! ---
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