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qp2/src/becke_numerical_grid/integration_radial.irp.f

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2019-01-25 11:39:31 +01:00
double precision function knowles_function(alpha,m,x)
implicit none
BEGIN_DOC
! Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
! the Log "m" function ( equation (7) in the paper )
END_DOC
double precision, intent(in) :: alpha,x
integer, intent(in) :: m
!print*, x
knowles_function = -alpha * dlog(1.d0-x**m)
end
double precision function derivative_knowles_function(alpha,m,x)
implicit none
BEGIN_DOC
! Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
END_DOC
double precision, intent(in) :: alpha,x
integer, intent(in) :: m
double precision :: f
f = x**(m-1)
derivative_knowles_function = alpha * dble(m) * f / (1.d0 - x*f)
end
BEGIN_PROVIDER [double precision, alpha_knowles, (100)]
implicit none
integer :: i
BEGIN_DOC
! Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
! as a function of the nuclear charge
END_DOC
! H-He
alpha_knowles(1) = 5.d0
alpha_knowles(2) = 5.d0
! Li-Be
alpha_knowles(3) = 7.d0
alpha_knowles(4) = 7.d0
! B-Ne
do i = 5, 10
alpha_knowles(i) = 5.d0
enddo
! Na-Mg
do i = 11, 12
alpha_knowles(i) = 7.d0
enddo
! Al-Ar
do i = 13, 18
alpha_knowles(i) = 5.d0
enddo
! K-Ca
do i = 19, 20
alpha_knowles(i) = 7.d0
enddo
! Sc-Zn
do i = 21, 30
alpha_knowles(i) = 5.d0
enddo
! Ga-Kr
do i = 31, 36
alpha_knowles(i) = 7.d0
enddo
END_PROVIDER