mirror of
https://github.com/QuantumPackage/qp2.git
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95 lines
3.0 KiB
Fortran
95 lines
3.0 KiB
Fortran
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BEGIN_PROVIDER [integer, n_max_fit_slat]
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implicit none
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BEGIN_DOC
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! number of gaussian to fit exp(-x)
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!
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! I took 20 gaussians from the program bassto.f
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END_DOC
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n_max_fit_slat = 20
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END_PROVIDER
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BEGIN_PROVIDER [double precision, coef_fit_slat_gauss, (n_max_fit_slat)]
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&BEGIN_PROVIDER [double precision, expo_fit_slat_gauss, (n_max_fit_slat)]
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implicit none
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include 'constants.include.F'
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BEGIN_DOC
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! fit the exp(-x) as
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!
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! \sum_{i = 1, n_max_fit_slat} coef_fit_slat_gauss(i) * exp(-expo_fit_slat_gauss(i) * x**2)
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!
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! The coefficient are taken from the program bassto.f
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END_DOC
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expo_fit_slat_gauss(01)=30573.77073000000
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coef_fit_slat_gauss(01)=0.00338925525
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expo_fit_slat_gauss(02)=5608.45238100000
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coef_fit_slat_gauss(02)=0.00536433869
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expo_fit_slat_gauss(03)=1570.95673400000
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coef_fit_slat_gauss(03)=0.00818702846
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expo_fit_slat_gauss(04)=541.39785110000
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coef_fit_slat_gauss(04)=0.01202047655
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expo_fit_slat_gauss(05)=212.43469630000
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coef_fit_slat_gauss(05)=0.01711289568
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expo_fit_slat_gauss(06)=91.31444574000
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coef_fit_slat_gauss(06)=0.02376001022
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expo_fit_slat_gauss(07)=42.04087246000
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coef_fit_slat_gauss(07)=0.03229121736
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expo_fit_slat_gauss(08)=20.43200443000
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coef_fit_slat_gauss(08)=0.04303646818
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expo_fit_slat_gauss(09)=10.37775161000
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coef_fit_slat_gauss(09)=0.05624657578
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expo_fit_slat_gauss(10)=5.46880754500
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coef_fit_slat_gauss(10)=0.07192311571
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expo_fit_slat_gauss(11)=2.97373529200
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coef_fit_slat_gauss(11)=0.08949389001
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expo_fit_slat_gauss(12)=1.66144190200
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coef_fit_slat_gauss(12)=0.10727599240
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expo_fit_slat_gauss(13)=0.95052560820
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coef_fit_slat_gauss(13)=0.12178961750
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expo_fit_slat_gauss(14)=0.55528683970
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coef_fit_slat_gauss(14)=0.12740141870
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expo_fit_slat_gauss(15)=0.33043360020
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coef_fit_slat_gauss(15)=0.11759168160
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expo_fit_slat_gauss(16)=0.19982303230
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coef_fit_slat_gauss(16)=0.08953504394
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expo_fit_slat_gauss(17)=0.12246840760
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coef_fit_slat_gauss(17)=0.05066721317
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expo_fit_slat_gauss(18)=0.07575825322
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coef_fit_slat_gauss(18)=0.01806363869
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expo_fit_slat_gauss(19)=0.04690146243
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coef_fit_slat_gauss(19)=0.00305632563
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expo_fit_slat_gauss(20)=0.02834749861
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coef_fit_slat_gauss(20)=0.00013317513
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END_PROVIDER
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double precision function slater_fit_gam(x,gam)
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implicit none
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double precision, intent(in) :: x,gam
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BEGIN_DOC
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! fit of the function exp(-gam * x) with gaussian functions
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END_DOC
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integer :: i
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slater_fit_gam = 0.d0
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do i = 1, n_max_fit_slat
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slater_fit_gam += coef_fit_slat_gauss(i) * dexp(-expo_fit_slat_gauss(i) * gam * gam * x * x)
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enddo
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end
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subroutine expo_fit_slater_gam(gam,expos)
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implicit none
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BEGIN_DOC
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! returns the array of the exponents of the gaussians to fit exp(-gam*x)
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END_DOC
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double precision, intent(in) :: gam
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double precision, intent(out) :: expos(n_max_fit_slat)
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integer :: i
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do i = 1, n_max_fit_slat
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expos(i) = expo_fit_slat_gauss(i) * gam * gam
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enddo
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end
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