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https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 18:16:28 +01:00
Fixed bug in factor_een_e_deriv_e. Now everything checks out.
This commit is contained in:
v1j4y
parent
d19fa51ded
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8463793114
@ -3419,7 +3419,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f
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#+end_src
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#+end_src
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*** Test
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*** Test
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#+name: een_e_deriv_e
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#+begin_src python :results output :exports none :noweb yes
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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import numpy as np
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@ -3483,15 +3483,15 @@ for l in range(0,cord_num+1):
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for ii in range(0,4):
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for ii in range(0,4):
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een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l]
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een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l]
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print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1])
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#print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1])
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print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1])
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#print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1])
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print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1])
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#print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1])
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print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2])
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#print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2])
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print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2])
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#print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2])
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print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2])
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#print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2])
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#+end_src
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#+end_src
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#+RESULTS:
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#+RESULTS: een_e_deriv_e
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: een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283
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: een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283
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: een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248
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: een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248
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: een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468
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: een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468
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@ -5237,12 +5237,12 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
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integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
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integer*8 , intent(in) :: lkpm_combined_index(4,dim_cord_vect)
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integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect, 4)
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double precision , intent(in) :: cord_vect_full(dim_cord_vect, nucl_num)
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double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect)
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double precision , intent(in) :: een_rescaled_e(walk_num, elec_num, elec_num, 0:cord_num)
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double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num)
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double precision , intent(in) :: een_rescaled_n(walk_num, elec_num, nucl_num, 0:cord_num)
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double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
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double precision , intent(in) :: een_rescaled_e_deriv_e(walk_num, elec_num, 4, elec_num, 0:cord_num)
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double precision , intent(in) :: een_rescaled_e_deriv_e(0:cord_num, elec_num, 4, elec_num, walk_num)
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double precision , intent(in) :: een_rescaled_n_deriv_e(walk_num, elec_num, 4, nucl_num, 0:cord_num)
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double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
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double precision , intent(out) :: factor_een_deriv_e(elec_num, 4, walk_num)
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double precision , intent(out) :: factor_een_deriv_e(elec_num, 4, walk_num)
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integer*8 :: i, a, j, l, k, p, m, n, nw
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integer*8 :: i, a, j, l, k, p, m, n, nw
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@ -5280,41 +5280,41 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
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do nw =1, walk_num
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do nw =1, walk_num
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do n = 1, dim_cord_vect
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do n = 1, dim_cord_vect
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l = lkpm_combined_index(1, n)
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l = lkpm_combined_index(n, 1)
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k = lkpm_combined_index(2, n)
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k = lkpm_combined_index(n, 2)
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p = lkpm_combined_index(3, n)
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p = lkpm_combined_index(n, 3)
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m = lkpm_combined_index(4, n)
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m = lkpm_combined_index(n, 4)
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do a = 1, nucl_num
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do a = 1, nucl_num
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cn = cord_vect_full(n, a)
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cn = cord_vect_full(a, n)
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do j = 1, elec_num
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do j = 1, elec_num
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accu = 0.0d0
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accu = 0.0d0
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accu2 = 0.0d0
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accu2 = 0.0d0
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daccu = 0.0d0
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daccu = 0.0d0
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daccu2 = 0.0d0
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daccu2 = 0.0d0
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do i = 1, elec_num
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do i = 1, elec_num
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accu = accu + een_rescaled_e(nw, i, j, k) * &
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accu = accu + een_rescaled_e(k, i, j, nw) * &
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een_rescaled_n(nw, i, a, m)
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een_rescaled_n(m, a, i, nw)
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accu2 = accu2 + een_rescaled_e(nw, i, j, k) * &
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accu2 = accu2 + een_rescaled_e(k, i, j, nw) * &
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een_rescaled_n(nw, i, a, m + l)
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een_rescaled_n(m + l, a, i, nw)
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daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(nw, j, 1:4, i, k) * &
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daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
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een_rescaled_n(nw, i, a, m)
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een_rescaled_n(m, a, i, nw)
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daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(nw, j, 1:4, i, k) * &
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daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
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een_rescaled_n(nw, i, a, m + l)
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een_rescaled_n(m + l, a, i, nw)
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end do
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end do
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factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + &
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factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + &
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(accu * een_rescaled_n_deriv_e(nw, j, 1:4, a, m + l) &
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(accu * een_rescaled_n_deriv_e(m + l, a, 1:4, j, nw) &
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+ daccu(1:4) * een_rescaled_n(nw, j, a, m + l) &
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+ daccu(1:4) * een_rescaled_n(m + l, a, j, nw) &
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+ daccu2(1:4) * een_rescaled_n(nw, j, a, m) &
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+ daccu2(1:4) * een_rescaled_n(m, a, j, nw) &
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+ accu2 * een_rescaled_n_deriv_e(nw, j, 1:4, a, m)) * cn
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+ accu2 * een_rescaled_n_deriv_e(m, a, 1:4, j, nw)) * cn
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factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( &
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factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( &
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daccu (1) * een_rescaled_n_deriv_e(nw, j, 1, a, m + l) + &
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daccu (1) * een_rescaled_n_deriv_e(m + l, a, 1, j, nw) + &
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daccu (2) * een_rescaled_n_deriv_e(nw, j, 2, a, m + l) + &
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daccu (2) * een_rescaled_n_deriv_e(m + l, a, 2, j, nw) + &
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daccu (3) * een_rescaled_n_deriv_e(nw, j, 3, a, m + l) + &
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daccu (3) * een_rescaled_n_deriv_e(m + l, a, 3, j, nw) + &
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daccu2(1) * een_rescaled_n_deriv_e(nw, j, 1, a, m ) + &
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daccu2(1) * een_rescaled_n_deriv_e(m, a, 1, j, nw ) + &
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daccu2(2) * een_rescaled_n_deriv_e(nw, j, 2, a, m ) + &
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daccu2(2) * een_rescaled_n_deriv_e(m, a, 2, j, nw ) + &
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daccu2(3) * een_rescaled_n_deriv_e(nw, j, 3, a, m ) ) * cn
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daccu2(3) * een_rescaled_n_deriv_e(m, a, 3, j, nw ) ) * cn
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end do
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end do
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end do
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end do
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@ -5407,102 +5407,60 @@ import numpy as np
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<<jastrow_data>>
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<<jastrow_data>>
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<<een_e_deriv_e>>
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<<helper_funcs>>
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kappa = 1.0
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kappa = 1.0
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elec_coord = np.array(elec_coord)[0]
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factor_een = 0.0
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nucl_coord = np.array(nucl_coord)
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elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float)
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for i in range(elec_num):
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for j in range(nucl_num):
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elnuc_dist[i, j] = np.linalg.norm(elec_coord[i] - nucl_coord[:,j])
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elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float)
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daccu = np.zeros(4, dtype=float)
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for a in range(nucl_num):
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daccu2 = np.zeros(4, dtype=float)
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for i in range(elec_num):
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een_rescaled_e_deriv_e_t = een_rescaled_e_deriv_e.T
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rij_inv = 1.0 / elnuc_dist[i, a]
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print(een_rescaled_e_deriv_e_t.shape)
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for ii in range(3):
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for n in range(0, dim_cord_vect):
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elnuc_dist_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv
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l = lkpm_of_cindex[0,n]
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elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
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k = lkpm_of_cindex[1,n]
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p = lkpm_of_cindex[2,n]
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m = lkpm_of_cindex[3,n]
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en_distance_rescaled_deriv_e = np.zeros(shape=(4,elec_num,nucl_num),dtype=float)
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for a in range(0, nucl_num):
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for a in range(nucl_num):
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cn = cord_vector_full[a][n]
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for i in range(elec_num):
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for j in range(0, elec_num):
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f = 1.0 - kappa * en_distance_rescaled[i][a]
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accu = 0.0
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for ii in range(4):
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accu2 = 0.0
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en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a]
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daccu = 0.0
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en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \
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daccu2 = 0.0
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(-kappa * en_distance_rescaled_deriv_e[0][i][a] * en_distance_rescaled_deriv_e[0][i][a]) + \
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for i in range(0, elec_num):
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(-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \
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accu = accu + een_rescaled_e[i,j,k] * \
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(-kappa * en_distance_rescaled_deriv_e[2][i][a] * en_distance_rescaled_deriv_e[2][i][a])
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een_rescaled_n[a,i,m]
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for ii in range(4):
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accu2 = accu2 + een_rescaled_e[i,j,k] * \
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en_distance_rescaled_deriv_e[ii][i][a] = en_distance_rescaled_deriv_e[ii][i][a] * f
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een_rescaled_n[a,i,m+l]
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# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,k] * \
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third = 1.0 / 3.0
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# een_rescaled_n[a,i,m]
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factor_en_deriv_e = np.zeros(shape=(4,elec_num),dtype=float)
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# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,k] * \
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dx = np.zeros(shape=(4),dtype=float)
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# een_rescaled_n[a,i,m]
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pow_ser_g = np.zeros(shape=(3),dtype=float)
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accu2 = accu2 + accu * een_rescaled_n[a,j,m+l]
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for a in range(nucl_num):
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# factor_een = factor_een + accu2 * cn
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for i in range(elec_num):
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x = en_distance_rescaled[i][a]
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if abs(x) < 1e-18:
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continue
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pow_ser_g = np.zeros(shape=(3),dtype=float)
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den = 1.0 + aord_vector[1][type_nucl_vector[a]-1] * x
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invden = 1.0 / den
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invden2 = invden * invden
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invden3 = invden2 * invden
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xinv = 1.0 / (x + 1.0E-18)
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for ii in range(4):
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dx[ii] = en_distance_rescaled_deriv_e[ii][i][a]
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lap1 = 0.0
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lap2 = 0.0
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lap3 = 0.0
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for ii in range(3):
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x = en_distance_rescaled[i][a]
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if x < 1e-18:
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continue
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for p in range(2,aord_num+1):
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y = p * aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
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pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]
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lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]
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lap2 = lap2 + y
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x = x * en_distance_rescaled[i][a]
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lap3 = lap3 - 2.0 * aord_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii]
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factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + aord_vector[0][type_nucl_vector[a]-1] * \
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dx[ii] * invden2 + pow_ser_g[ii]
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ii = 3
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lap2 = lap2 * dx[ii] * third
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lap3 = lap3 + den * dx[ii]
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lap3 = lap3 * (aord_vector[0][type_nucl_vector[a]-1] * invden3)
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factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3
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print("factor_en_deriv_e[0][0]:",factor_en_deriv_e[0][0])
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print("factor_en_deriv_e[1][0]:",factor_en_deriv_e[1][0])
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print("factor_en_deriv_e[2][0]:",factor_en_deriv_e[2][0])
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print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
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print("factor_een:",factor_een)
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#+end_src
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#+end_src
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#+RESULTS:
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#+RESULTS:
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: factor_en_deriv_e[0][0]: 0.11609919541763383
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: (6, 10, 4, 10)
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: factor_en_deriv_e[1][0]: -0.23301394780804574
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: factor_een: 0.0
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: factor_en_deriv_e[2][0]: 0.17548337641865783
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: factor_en_deriv_e[3][0]: -0.9667363412285741
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test)
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/* Check if Jastrow is properly initialized */
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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assert(qmckl_jastrow_provided(context));
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//double factor_een_deriv_e[walk_num][elec_num];
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double factor_een_deriv_e[walk_num][elec_num];
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//rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0]));
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rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0]));
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assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12);
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#+end_src
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#+end_src
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* End of files :noexport:
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* End of files :noexport:
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