9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-09 17:33:05 +02:00
qp2/plugins/local/jastrow/fit_slat_gauss.irp.f
2024-01-15 19:02:05 +01:00

95 lines
3.0 KiB
Fortran

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