From b0a4d08ad8c41078af813900256341d42f8d3d0c Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 22 Sep 2021 15:47:39 +0200 Subject: [PATCH] Fixed sub in een_rescaled_e. --- org/qmckl_jastrow.org | 174 ++++++++++++++++++------------------------ org/qmckl_tests.org | 4 +- 2 files changed, 78 insertions(+), 100 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 29a454b..e06c512 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -61,7 +61,7 @@ int main() { #include "qmckl_jastrow_private_func.h" #include "qmckl_jastrow_private_type.h" #+end_src - + * Context :PROPERTIES: :Name: qmckl_jastrow @@ -609,7 +609,7 @@ qmckl_exit_code qmckl_get_jastrow_cord_vector (const qmckl_context context, doub } assert (ctx->jastrow.cord_vector != NULL); - memcpy(cord_vector, ctx->jastrow.cord_vector, ctx->jastrow.cord_num*sizeof(double)); + memcpy(cord_vector, ctx->jastrow.cord_vector, ctx->jastrow.dim_cord_vect*sizeof(double)); return QMCKL_SUCCESS; } @@ -3022,8 +3022,16 @@ integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cor end do end do end do + + do l = 0, cord_num + do j = 1, elec_num + een_rescaled_e(l, j, j, nw) = 0.0d0 + end do end do + end do + + end function qmckl_compute_een_rescaled_e_f #+end_src @@ -3107,6 +3115,10 @@ for l in range(1,cord_num+1): een_rescaled_e[j, i, l] = x k = k + 1 +for l in range(0,cord_num+1): + for j in range(0, elec_num): + een_rescaled_e[j,j,l] = 0.0 + print(" een_rescaled_e[0, 2, 1] = ",een_rescaled_e[0, 2, 1]) print(" een_rescaled_e[0, 3, 1] = ",een_rescaled_e[0, 3, 1]) print(" een_rescaled_e[0, 4, 1] = ",een_rescaled_e[0, 4, 1]) @@ -3141,7 +3153,7 @@ assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12); #+end_src ** Electron-electron rescaled distances for each order and derivatives - + ~een_rescaled_e_deriv_e~ stores the table of the derivatives of the rescaled distances between all pairs of electrons and raised to the power \(p\) defined by ~cord_num~. Here we take its derivatives @@ -4699,6 +4711,7 @@ end function qmckl_compute_lkpm_combined_index_f *** Test + #+name: helper_funcs #+begin_src python :results output :exports none :noweb yes import numpy as np @@ -4725,21 +4738,46 @@ for l in range(2,cord_num+1): for i in range(elec_num): een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1] -print(" een_rescaled_n[0, 2, 1] = ",een_rescaled_n[0, 2, 1]) -print(" een_rescaled_n[0, 3, 1] = ",een_rescaled_n[0, 3, 1]) -print(" een_rescaled_n[0, 4, 1] = ",een_rescaled_n[0, 4, 1]) -print(" een_rescaled_n[1, 3, 2] = ",een_rescaled_n[1, 3, 2]) -print(" een_rescaled_n[1, 4, 2] = ",een_rescaled_n[1, 4, 2]) -print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) +elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float) +for i in range(elec_num): + for j in range(elec_num): + elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j]) + +kappa = 1.0 + +een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float) +een_rescaled_e_ij[:,0] = 1.0 + +k = 0 +for j in range(elec_num): + for i in range(j): + een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j]) + k = k + 1 + +for l in range(2, cord_num + 1): + for k in range(elec_num * (elec_num - 1)//2): + een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1] + +een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float) +een_rescaled_e[:,:,0] = 1.0 + +for l in range(1,cord_num+1): + k = 0 + for j in range(elec_num): + for i in range(j): + x = een_rescaled_e_ij[k, l] + een_rescaled_e[i, j, l] = x + een_rescaled_e[j, i, l] = x + k = k + 1 + +for l in range(0,cord_num+1): + for j in range(0, elec_num): + een_rescaled_e[j,j,l] = 0.0 + +lkpm_of_cindex = np.array(lkpm_combined_index).T #+end_src - #+RESULTS: - : een_rescaled_n[0, 2, 1] = 0.10612983920006765 - : een_rescaled_n[0, 3, 1] = 0.135652809635553 - : een_rescaled_n[0, 4, 1] = 0.023391817607642338 - : een_rescaled_n[1, 3, 2] = 0.880957224822116 - : een_rescaled_n[1, 4, 2] = 0.027185942659395074 - : een_rescaled_n[1, 5, 2] = 0.01343938025140174 + #+RESULTS: helper_funcs #+begin_src c :tangle (eval c_test) //assert(qmckl_electron_provided(context)); @@ -5025,102 +5063,42 @@ import numpy as np <> +<> + kappa = 1.0 -elec_coord = np.array(elec_coord)[0] -nucl_coord = np.array(nucl_coord) -elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float) -for i in range(elec_num): - for j in range(nucl_num): - elnuc_dist[i, j] = np.linalg.norm(elec_coord[i] - nucl_coord[:,j]) +factor_een = 0.0 -elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float) -for a in range(nucl_num): - for i in range(elec_num): - rij_inv = 1.0 / elnuc_dist[i, a] - for ii in range(3): - elnuc_dist_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv - elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv - -en_distance_rescaled_deriv_e = np.zeros(shape=(4,elec_num,nucl_num),dtype=float) -for a in range(nucl_num): - for i in range(elec_num): - f = 1.0 - kappa * en_distance_rescaled[i][a] - for ii in range(4): - en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a] - en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \ - (-kappa * en_distance_rescaled_deriv_e[0][i][a] * en_distance_rescaled_deriv_e[0][i][a]) + \ - (-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \ - (-kappa * en_distance_rescaled_deriv_e[2][i][a] * en_distance_rescaled_deriv_e[2][i][a]) - for ii in range(4): - en_distance_rescaled_deriv_e[ii][i][a] = en_distance_rescaled_deriv_e[ii][i][a] * f - -third = 1.0 / 3.0 -factor_en_deriv_e = np.zeros(shape=(4,elec_num),dtype=float) -dx = np.zeros(shape=(4),dtype=float) -pow_ser_g = np.zeros(shape=(3),dtype=float) -for a in range(nucl_num): - for i in range(elec_num): - x = en_distance_rescaled[i][a] - if abs(x) < 1e-18: - continue - pow_ser_g = np.zeros(shape=(3),dtype=float) - den = 1.0 + aord_vector[1][type_nucl_vector[a]-1] * x - invden = 1.0 / den - invden2 = invden * invden - invden3 = invden2 * invden - xinv = 1.0 / (x + 1.0E-18) - - for ii in range(4): - dx[ii] = en_distance_rescaled_deriv_e[ii][i][a] - - lap1 = 0.0 - lap2 = 0.0 - lap3 = 0.0 - for ii in range(3): - x = en_distance_rescaled[i][a] - if x < 1e-18: - continue - for p in range(2,aord_num+1): - y = p * aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * x - pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii] - lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii] - lap2 = lap2 + y - x = x * en_distance_rescaled[i][a] - - lap3 = lap3 - 2.0 * aord_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii] - - factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + aord_vector[0][type_nucl_vector[a]-1] * \ - dx[ii] * invden2 + pow_ser_g[ii] - - ii = 3 - lap2 = lap2 * dx[ii] * third - lap3 = lap3 + den * dx[ii] - lap3 = lap3 * (aord_vector[0][type_nucl_vector[a]-1] * invden3) - factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3 - -print("factor_en_deriv_e[0][0]:",factor_en_deriv_e[0][0]) -print("factor_en_deriv_e[1][0]:",factor_en_deriv_e[1][0]) -print("factor_en_deriv_e[2][0]:",factor_en_deriv_e[2][0]) -print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0]) +for n in range(0, dim_cord_vect): + l = lkpm_of_cindex[0,n] + k = lkpm_of_cindex[1,n] + p = lkpm_of_cindex[2,n] + m = lkpm_of_cindex[3,n] + for a in range(0, nucl_num): + accu2 = 0.0 + cn = cord_vector_full[a][n] + for j in range(0, elec_num): + accu = 0.0 + for i in range(0, elec_num): + accu = accu + een_rescaled_e[i,j,k] * \ + een_rescaled_n[a,i,m] + accu2 = accu2 + accu * een_rescaled_n[a,j,m+l] + factor_een = factor_een + accu2 * cn +print("factor_een:",factor_een) #+end_src #+RESULTS: - : factor_en_deriv_e[0][0]: 0.11609919541763383 - : factor_en_deriv_e[1][0]: -0.23301394780804574 - : factor_en_deriv_e[2][0]: 0.17548337641865783 - : factor_en_deriv_e[3][0]: -0.9667363412285741 + : factor_een: -0.37407972141304213 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_provided(context)); -//double factor_een[walk_num]; -//rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0])); - +double factor_een[walk_num]; +rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0])); #+end_src diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 61f3151..8e08c6a 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -1117,7 +1117,7 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { { #define n2_type_nucl_num ((int64_t) 1) #define n2_aord_num ((int64_t) 5) #define n2_bord_num ((int64_t) 5) -#define n2_cord_num ((int64_t) 23) +#define n2_cord_num ((int64_t) 5) #define n2_dim_cord_vec ((int64_t) 23) int64_t n2_type_nucl_vector[n2_nucl_num] = { @@ -1140,7 +1140,7 @@ double n2_bord_vector[n2_bord_num + 1] = { 0.0073096 , 0.002866 }; -double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = { +double n2_cord_vector[n2_dim_cord_vec][n2_type_nucl_num] = { { 5.717020e-01}, {-5.142530e-01}, {-5.130430e-01},