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opt-cg fixed bug
This commit is contained in:
parent
07c82cc7be
commit
f6f1ca5fa4
@ -43,26 +43,51 @@ END_PROVIDER
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coef_gauss_j_mu_x = (/ -0.47947881d0 /)
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coef_gauss_j_mu_x = (/ -0.47947881d0 /)
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expo_gauss_j_mu_x = (/ 3.4987848d0 /)
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expo_gauss_j_mu_x = (/ 3.4987848d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
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enddo
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elseif(ng_fit_jast .eq. 2) then
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elseif(ng_fit_jast .eq. 2) then
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coef_gauss_j_mu_x = (/ -0.18390742d0, -0.35512656d0 /)
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coef_gauss_j_mu_x = (/ -0.18390742d0, -0.35512656d0 /)
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expo_gauss_j_mu_x = (/ 31.9279947d0 , 2.11428789d0 /)
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expo_gauss_j_mu_x = (/ 31.9279947d0 , 2.11428789d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
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enddo
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elseif(ng_fit_jast .eq. 3) then
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elseif(ng_fit_jast .eq. 3) then
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coef_gauss_j_mu_x = (/ -0.07501725d0, -0.28499012d0, -0.1953932d0 /)
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coef_gauss_j_mu_x = (/ -0.07501725d0, -0.28499012d0, -0.1953932d0 /)
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expo_gauss_j_mu_x = (/ 206.74058566d0, 1.72974157d0, 11.18735164d0 /)
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expo_gauss_j_mu_x = (/ 206.74058566d0, 1.72974157d0, 11.18735164d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
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enddo
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elseif(ng_fit_jast .eq. 5) then
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elseif(ng_fit_jast .eq. 5) then
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coef_gauss_j_mu_x = (/ -0.01832955d0 , -0.10188952d0 , -0.20710858d0 , -0.18975032d0 , -0.04641657d0 /)
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coef_gauss_j_mu_x = (/ -0.01832955d0 , -0.10188952d0 , -0.20710858d0 , -0.18975032d0 , -0.04641657d0 /)
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expo_gauss_j_mu_x = (/ 4.33116687d+03, 2.61292842d+01, 1.43447161d+00, 4.92767426d+00, 2.10654699d+02 /)
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expo_gauss_j_mu_x = (/ 4.33116687d+03, 2.61292842d+01, 1.43447161d+00, 4.92767426d+00, 2.10654699d+02 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
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enddo
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elseif(ng_fit_jast .eq. 6) then
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elseif(ng_fit_jast .eq. 6) then
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coef_gauss_j_mu_x = (/ -0.08783664d0 , -0.16088711d0 , -0.18464486d0 , -0.0368509d0 , -0.08130028d0 , -0.0126972d0 /)
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coef_gauss_j_mu_x = (/ -0.08783664d0 , -0.16088711d0 , -0.18464486d0 , -0.0368509d0 , -0.08130028d0 , -0.0126972d0 /)
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expo_gauss_j_mu_x = (/ 4.09729729d+01, 7.11620618d+00, 2.03692338d+00, 4.10831731d+02, 1.12480198d+00, 1.00000000d+04 /)
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expo_gauss_j_mu_x = (/ 4.09729729d+01, 7.11620618d+00, 2.03692338d+00, 4.10831731d+02, 1.12480198d+00, 1.00000000d+04 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
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enddo
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elseif(ng_fit_jast .eq. 20) then
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elseif(ng_fit_jast .eq. 20) then
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ASSERT(n_max_fit_slat == 20)
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ASSERT(n_max_fit_slat == 20)
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@ -119,26 +144,51 @@ END_PROVIDER
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coef_gauss_j_mu_x_2 = (/ 0.26699573d0 /)
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coef_gauss_j_mu_x_2 = (/ 0.26699573d0 /)
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expo_gauss_j_mu_x_2 = (/ 11.71029824d0 /)
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expo_gauss_j_mu_x_2 = (/ 11.71029824d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 2) then
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elseif(ng_fit_jast .eq. 2) then
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coef_gauss_j_mu_x_2 = (/ 0.11627934d0 , 0.18708824d0 /)
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coef_gauss_j_mu_x_2 = (/ 0.11627934d0 , 0.18708824d0 /)
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expo_gauss_j_mu_x_2 = (/ 102.41386863d0, 6.36239771d0 /)
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expo_gauss_j_mu_x_2 = (/ 102.41386863d0, 6.36239771d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 3) then
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elseif(ng_fit_jast .eq. 3) then
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coef_gauss_j_mu_x_2 = (/ 0.04947216d0 , 0.14116238d0, 0.12276501d0 /)
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coef_gauss_j_mu_x_2 = (/ 0.04947216d0 , 0.14116238d0, 0.12276501d0 /)
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expo_gauss_j_mu_x_2 = (/ 635.29701766d0, 4.87696954d0, 33.36745891d0 /)
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expo_gauss_j_mu_x_2 = (/ 635.29701766d0, 4.87696954d0, 33.36745891d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 5) then
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elseif(ng_fit_jast .eq. 5) then
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coef_gauss_j_mu_x_2 = (/ 0.01461527d0 , 0.03257147d0 , 0.08831354d0 , 0.11411794d0 , 0.06858783d0 /)
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coef_gauss_j_mu_x_2 = (/ 0.01461527d0 , 0.03257147d0 , 0.08831354d0 , 0.11411794d0 , 0.06858783d0 /)
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expo_gauss_j_mu_x_2 = (/ 8.76554470d+03, 4.90224577d+02, 3.68267125d+00, 1.29663940d+01, 6.58240931d+01 /)
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expo_gauss_j_mu_x_2 = (/ 8.76554470d+03, 4.90224577d+02, 3.68267125d+00, 1.29663940d+01, 6.58240931d+01 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 6) then
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elseif(ng_fit_jast .eq. 6) then
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coef_gauss_j_mu_x_2 = (/ 0.01347632d0 , 0.03929124d0 , 0.06289468d0 , 0.10702493d0 , 0.06999865d0 , 0.02558191d0 /)
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coef_gauss_j_mu_x_2 = (/ 0.01347632d0 , 0.03929124d0 , 0.06289468d0 , 0.10702493d0 , 0.06999865d0 , 0.02558191d0 /)
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expo_gauss_j_mu_x_2 = (/ 1.00000000d+04, 1.20900717d+02, 3.20346191d+00, 8.92157196d+00, 3.28119120d+01, 6.49045808d+02 /)
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expo_gauss_j_mu_x_2 = (/ 1.00000000d+04, 1.20900717d+02, 3.20346191d+00, 8.92157196d+00, 3.28119120d+01, 6.49045808d+02 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 20) then
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elseif(ng_fit_jast .eq. 20) then
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ASSERT(n_max_fit_slat == 20)
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ASSERT(n_max_fit_slat == 20)
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@ -176,8 +226,8 @@ END_PROVIDER
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! ---
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! ---
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BEGIN_PROVIDER [double precision, expo_gauss_j_mu_1_erf, (n_max_fit_slat)]
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BEGIN_PROVIDER [double precision, expo_gauss_j_mu_1_erf, (ng_fit_jast)]
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&BEGIN_PROVIDER [double precision, coef_gauss_j_mu_1_erf, (n_max_fit_slat)]
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&BEGIN_PROVIDER [double precision, coef_gauss_j_mu_1_erf, (ng_fit_jast)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -190,9 +240,63 @@ END_PROVIDER
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implicit none
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implicit none
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integer :: i
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integer :: i
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double precision :: tmp
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double precision :: tmp
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double precision :: expos(n_max_fit_slat), alpha, beta
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double precision :: expos(ng_fit_jast), alpha, beta
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double precision :: alpha_opt, beta_opt
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double precision :: alpha_opt, beta_opt
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if(ng_fit_jast .eq. 1) then
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coef_gauss_j_mu_1_erf = (/ -0.47742461d0 /)
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expo_gauss_j_mu_1_erf = (/ 8.72255696d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
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enddo
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elseif(ng_fit_jast .eq. 2) then
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coef_gauss_j_mu_1_erf = (/ -0.19342649d0, -0.34563835d0 /)
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expo_gauss_j_mu_1_erf = (/ 78.66099999d0, 5.04324363d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
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enddo
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elseif(ng_fit_jast .eq. 3) then
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coef_gauss_j_mu_1_erf = (/ -0.0802541d0 , -0.27019258d0, -0.20546681d0 /)
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expo_gauss_j_mu_1_erf = (/ 504.53350764d0, 4.01408169d0, 26.5758329d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
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enddo
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elseif(ng_fit_jast .eq. 5) then
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coef_gauss_j_mu_1_erf = (/ -0.02330531d0 , -0.11888176d0 , -0.16476192d0 , -0.19874713d0 , -0.05889174d0 /)
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expo_gauss_j_mu_1_erf = (/ 1.00000000d+04, 4.66067922d+01, 3.04359857d+00, 9.54726649d+00, 3.59796835d+02 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
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enddo
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elseif(ng_fit_jast .eq. 6) then
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coef_gauss_j_mu_1_erf = (/ -0.01865654d0 , -0.18319251d0 , -0.06543196d0 , -0.11522778d0 , -0.14825793d0 , -0.03327101d0 /)
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expo_gauss_j_mu_1_erf = (/ 1.00000000d+04, 8.05593848d+00, 1.27986190d+02, 2.92674319d+01, 2.93583623d+00, 7.65609148d+02 /)
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tmp = mu_erf * mu_erf
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
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enddo
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elseif(ng_fit_jast .eq. 20) then
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ASSERT(n_max_fit_slat == 20)
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!alpha_opt = expo_j_xmu(1) + expo_gauss_1_erf_x(1)
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!alpha_opt = expo_j_xmu(1) + expo_gauss_1_erf_x(1)
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!beta_opt = expo_j_xmu(2) + expo_gauss_1_erf_x(2)
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!beta_opt = expo_j_xmu(2) + expo_gauss_1_erf_x(2)
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@ -200,17 +304,28 @@ END_PROVIDER
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alpha_opt = 2.87875632d0
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alpha_opt = 2.87875632d0
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beta_opt = 1.34801003d0
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beta_opt = 1.34801003d0
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tmp = -0.25d0 / (mu_erf * dsqrt(dacos(-1.d0)))
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alpha = alpha_opt * mu_erf
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alpha = alpha_opt * mu_erf
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call expo_fit_slater_gam(alpha, expos)
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call expo_fit_slater_gam(alpha, expos)
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beta = beta_opt * mu_erf * mu_erf
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beta = beta_opt * mu_erf * mu_erf
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do i = 1, n_max_fit_slat
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tmp = -1.d0 / dsqrt(dacos(-1.d0))
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do i = 1, ng_fit_jast
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expo_gauss_j_mu_1_erf(i) = expos(i) + beta
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expo_gauss_j_mu_1_erf(i) = expos(i) + beta
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coef_gauss_j_mu_1_erf(i) = tmp * coef_fit_slat_gauss(i)
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coef_gauss_j_mu_1_erf(i) = tmp * coef_fit_slat_gauss(i)
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enddo
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enddo
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else
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print *, ' not implemented yet'
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stop
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endif
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tmp = 0.25d0 / mu_erf
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do i = 1, ng_fit_jast
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coef_gauss_j_mu_1_erf(i) = tmp * coef_gauss_j_mu_1_erf(i)
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enddo
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END_PROVIDER
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END_PROVIDER
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! ---
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! ---
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@ -157,32 +157,57 @@ end
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implicit none
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implicit none
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integer :: i
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integer :: i
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double precision :: expos(ng_fit_jast), alpha, beta
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double precision :: expos(ng_fit_jast), alpha, beta, tmp
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if(ng_fit_jast .eq. 1) then
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if(ng_fit_jast .eq. 1) then
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coef_gauss_j_mu_x = (/ 0.85345277d0 /)
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coef_gauss_1_erf_x_2 = (/ 0.85345277d0 /)
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expo_gauss_j_mu_x = (/ 6.23519457d0 /)
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expo_gauss_1_erf_x_2 = (/ 6.23519457d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, n_max_fit_slat
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expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 2) then
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elseif(ng_fit_jast .eq. 2) then
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coef_gauss_j_mu_x = (/ 0.31030624d0 , 0.64364964d0 /)
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coef_gauss_1_erf_x_2 = (/ 0.31030624d0 , 0.64364964d0 /)
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expo_gauss_j_mu_x = (/ 55.39184787d0, 3.92151407d0 /)
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expo_gauss_1_erf_x_2 = (/ 55.39184787d0, 3.92151407d0 /)
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tmp = mu_erf * mu_erf
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do i = 1, n_max_fit_slat
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expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
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enddo
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elseif(ng_fit_jast .eq. 3) then
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elseif(ng_fit_jast .eq. 3) then
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coef_gauss_j_mu_x = (/ 0.33206082d0 , 0.52347449d0, 0.12605012d0 /)
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coef_gauss_1_erf_x_2 = (/ 0.33206082d0 , 0.52347449d0, 0.12605012d0 /)
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expo_gauss_j_mu_x = (/ 19.90272209d0, 3.2671671d0 , 336.47320445d0 /)
|
expo_gauss_1_erf_x_2 = (/ 19.90272209d0, 3.2671671d0 , 336.47320445d0 /)
|
||||||
|
|
||||||
|
tmp = mu_erf * mu_erf
|
||||||
|
do i = 1, n_max_fit_slat
|
||||||
|
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
elseif(ng_fit_jast .eq. 5) then
|
elseif(ng_fit_jast .eq. 5) then
|
||||||
|
|
||||||
coef_gauss_j_mu_x = (/ 0.02956716d0, 0.17025555d0, 0.32774114d0, 0.39034764d0, 0.07822781d0 /)
|
coef_gauss_1_erf_x_2 = (/ 0.02956716d0, 0.17025555d0, 0.32774114d0, 0.39034764d0, 0.07822781d0 /)
|
||||||
expo_gauss_j_mu_x = (/ 6467.28126d0, 46.9071990d0, 9.09617721d0, 2.76883328d0, 360.367093d0 /)
|
expo_gauss_1_erf_x_2 = (/ 6467.28126d0, 46.9071990d0, 9.09617721d0, 2.76883328d0, 360.367093d0 /)
|
||||||
|
|
||||||
|
tmp = mu_erf * mu_erf
|
||||||
|
do i = 1, n_max_fit_slat
|
||||||
|
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
elseif(ng_fit_jast .eq. 6) then
|
elseif(ng_fit_jast .eq. 6) then
|
||||||
|
|
||||||
coef_gauss_j_mu_x = (/ 0.18331042d0 , 0.10971118d0 , 0.29949169d0 , 0.34853132d0 , 0.0394275d0 , 0.01874444d0 /)
|
coef_gauss_1_erf_x_2 = (/ 0.18331042d0 , 0.10971118d0 , 0.29949169d0 , 0.34853132d0 , 0.0394275d0 , 0.01874444d0 /)
|
||||||
expo_gauss_j_mu_x = (/ 2.54293498d+01, 1.40317872d+02, 7.14630801d+00, 2.65517675d+00, 1.45142619d+03, 1.00000000d+04 /)
|
expo_gauss_1_erf_x_2 = (/ 2.54293498d+01, 1.40317872d+02, 7.14630801d+00, 2.65517675d+00, 1.45142619d+03, 1.00000000d+04 /)
|
||||||
|
|
||||||
|
tmp = mu_erf * mu_erf
|
||||||
|
do i = 1, n_max_fit_slat
|
||||||
|
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
elseif(ng_fit_jast .eq. 20) then
|
elseif(ng_fit_jast .eq. 20) then
|
||||||
|
|
||||||
@ -203,7 +228,6 @@ end
|
|||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
Loading…
Reference in New Issue
Block a user