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https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Fixed sub in een_rescaled_e.
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@ -609,7 +609,7 @@ qmckl_exit_code qmckl_get_jastrow_cord_vector (const qmckl_context context, doub
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}
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assert (ctx->jastrow.cord_vector != NULL);
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memcpy(cord_vector, ctx->jastrow.cord_vector, ctx->jastrow.cord_num*sizeof(double));
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memcpy(cord_vector, ctx->jastrow.cord_vector, ctx->jastrow.dim_cord_vect*sizeof(double));
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return QMCKL_SUCCESS;
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}
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@ -3022,7 +3022,15 @@ integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cor
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end do
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end do
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end do
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do l = 0, cord_num
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do j = 1, elec_num
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een_rescaled_e(l, j, j, nw) = 0.0d0
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end do
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end do
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end do
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end function qmckl_compute_een_rescaled_e_f
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#+end_src
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@ -3107,6 +3115,10 @@ for l in range(1,cord_num+1):
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een_rescaled_e[j, i, l] = x
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k = k + 1
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for l in range(0,cord_num+1):
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for j in range(0, elec_num):
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een_rescaled_e[j,j,l] = 0.0
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print(" een_rescaled_e[0, 2, 1] = ",een_rescaled_e[0, 2, 1])
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print(" een_rescaled_e[0, 3, 1] = ",een_rescaled_e[0, 3, 1])
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print(" een_rescaled_e[0, 4, 1] = ",een_rescaled_e[0, 4, 1])
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@ -4699,6 +4711,7 @@ end function qmckl_compute_lkpm_combined_index_f
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*** Test
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#+name: helper_funcs
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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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@ -4725,21 +4738,46 @@ for l in range(2,cord_num+1):
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for i in range(elec_num):
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een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1]
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print(" een_rescaled_n[0, 2, 1] = ",een_rescaled_n[0, 2, 1])
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print(" een_rescaled_n[0, 3, 1] = ",een_rescaled_n[0, 3, 1])
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print(" een_rescaled_n[0, 4, 1] = ",een_rescaled_n[0, 4, 1])
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print(" een_rescaled_n[1, 3, 2] = ",een_rescaled_n[1, 3, 2])
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print(" een_rescaled_n[1, 4, 2] = ",een_rescaled_n[1, 4, 2])
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print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
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elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float)
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for i in range(elec_num):
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for j in range(elec_num):
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elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j])
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kappa = 1.0
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een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float)
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een_rescaled_e_ij[:,0] = 1.0
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k = 0
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for j in range(elec_num):
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for i in range(j):
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een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j])
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k = k + 1
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for l in range(2, cord_num + 1):
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for k in range(elec_num * (elec_num - 1)//2):
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een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1]
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een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float)
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een_rescaled_e[:,:,0] = 1.0
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for l in range(1,cord_num+1):
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k = 0
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for j in range(elec_num):
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for i in range(j):
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x = een_rescaled_e_ij[k, l]
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een_rescaled_e[i, j, l] = x
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een_rescaled_e[j, i, l] = x
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k = k + 1
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for l in range(0,cord_num+1):
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for j in range(0, elec_num):
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een_rescaled_e[j,j,l] = 0.0
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lkpm_of_cindex = np.array(lkpm_combined_index).T
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#+end_src
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#+RESULTS:
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: een_rescaled_n[0, 2, 1] = 0.10612983920006765
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: een_rescaled_n[0, 3, 1] = 0.135652809635553
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: een_rescaled_n[0, 4, 1] = 0.023391817607642338
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: een_rescaled_n[1, 3, 2] = 0.880957224822116
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: een_rescaled_n[1, 4, 2] = 0.027185942659395074
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: een_rescaled_n[1, 5, 2] = 0.01343938025140174
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#+RESULTS: helper_funcs
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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@ -5025,102 +5063,42 @@ import numpy as np
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<<jastrow_data>>
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<<helper_funcs>>
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kappa = 1.0
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elec_coord = np.array(elec_coord)[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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factor_een = 0.0
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elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float)
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for a in range(nucl_num):
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for i in range(elec_num):
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rij_inv = 1.0 / elnuc_dist[i, a]
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for ii in range(3):
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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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elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
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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(nucl_num):
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for i in range(elec_num):
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f = 1.0 - kappa * en_distance_rescaled[i][a]
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for ii in range(4):
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en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a]
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en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \
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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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(-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \
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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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for ii in range(4):
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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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third = 1.0 / 3.0
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factor_en_deriv_e = np.zeros(shape=(4,elec_num),dtype=float)
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dx = np.zeros(shape=(4),dtype=float)
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pow_ser_g = np.zeros(shape=(3),dtype=float)
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for a in range(nucl_num):
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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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for n in range(0, dim_cord_vect):
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l = lkpm_of_cindex[0,n]
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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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for a in range(0, nucl_num):
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accu2 = 0.0
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cn = cord_vector_full[a][n]
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for j in range(0, elec_num):
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accu = 0.0
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for i in range(0, elec_num):
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accu = accu + een_rescaled_e[i,j,k] * \
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een_rescaled_n[a,i,m]
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accu2 = accu2 + accu * een_rescaled_n[a,j,m+l]
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factor_een = factor_een + accu2 * cn
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print("factor_een:",factor_een)
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#+end_src
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#+RESULTS:
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: factor_en_deriv_e[0][0]: 0.11609919541763383
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: factor_en_deriv_e[1][0]: -0.23301394780804574
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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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: factor_een: -0.37407972141304213
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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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assert(qmckl_jastrow_provided(context));
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//double factor_een[walk_num];
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//rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
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double factor_een[walk_num];
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rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
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#+end_src
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@ -1117,7 +1117,7 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
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#define n2_type_nucl_num ((int64_t) 1)
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#define n2_aord_num ((int64_t) 5)
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#define n2_bord_num ((int64_t) 5)
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#define n2_cord_num ((int64_t) 23)
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#define n2_cord_num ((int64_t) 5)
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#define n2_dim_cord_vec ((int64_t) 23)
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int64_t n2_type_nucl_vector[n2_nucl_num] = {
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@ -1140,7 +1140,7 @@ double n2_bord_vector[n2_bord_num + 1] = {
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0.0073096 ,
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0.002866 };
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double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = {
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double n2_cord_vector[n2_dim_cord_vec][n2_type_nucl_num] = {
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{ 5.717020e-01},
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{-5.142530e-01},
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{-5.130430e-01},
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