From 99cf1cfca0e4280ddd740b4afb7f2e015bff4119 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 21 Sep 2021 11:52:46 +0200 Subject: [PATCH 1/9] Cleaned some tests. --- org/qmckl_jastrow.org | 39 +++++++++++---------------------------- 1 file changed, 11 insertions(+), 28 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 27aab31..05c66ba 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1380,15 +1380,10 @@ print("asymp_jasb[1] : ", asymp_jasb[1]) #+end_src #+RESULTS: asymp_jasb - : asym_one : 0.6634291325000664 - : asymp_jasb[0] : 1.043287918508297 - : asymp_jasb[1] : 0.7115733522582638 - - #+RESULTS: : asym_one : 0.43340325572525706 : asymp_jasb[0] : 0.5323750557252571 : asymp_jasb[1] : 0.31567342786262853 - + #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); @@ -2114,28 +2109,16 @@ print("factor_ee_deriv_e[0][0]:",factor_ee_deriv_e[0][0]) print("factor_ee_deriv_e[1][0]:",factor_ee_deriv_e[1][0]) print("factor_ee_deriv_e[2][0]:",factor_ee_deriv_e[2][0]) print("factor_ee_deriv_e[3][0]:",factor_ee_deriv_e[3][0]) -print(factor_ee_deriv_e) - #+end_src #+RESULTS: - #+begin_example - asym_one : 0.43340325572525706 - asymp_jasb[0] : 0.5323750557252571 - asymp_jasb[1] : 0.31567342786262853 - factor_ee_deriv_e[0][0]: 0.16364894652107934 - factor_ee_deriv_e[1][0]: -0.6927548119830084 - factor_ee_deriv_e[2][0]: 0.073267755223968 - factor_ee_deriv_e[3][0]: 1.5111672803213185 - [[ 0.16364895 0.60354957 -0.19825547 0.02359797 -0.13123153 -0.18789233 - 0.07762515 -0.42459184 0.27920265 -0.2056531 ] - [-0.69275481 0.15690393 0.09831069 0.18490587 0.04361723 0.3250686 - 0.12657961 -0.01736522 -0.40149005 0.17622416] - [ 0.07326776 -0.27532276 0.22396943 0.18771633 -0.34506246 0.07298062 - 0.63302352 -0.00910198 -0.30238713 -0.25908332] - [ 1.51116728 1.5033247 0.00325003 2.89377255 0.1338393 2.15893795 - 1.74732003 0.23561147 2.67455607 0.82810434]] - #+end_example + : asym_one : 0.43340325572525706 + : asymp_jasb[0] : 0.5323750557252571 + : asymp_jasb[1] : 0.31567342786262853 + : factor_ee_deriv_e[0][0]: 0.16364894652107934 + : factor_ee_deriv_e[1][0]: -0.6927548119830084 + : factor_ee_deriv_e[2][0]: 0.073267755223968 + : factor_ee_deriv_e[3][0]: 1.5111672803213185 #+begin_src c :tangle (eval c_test) @@ -2429,7 +2412,7 @@ for a in range(0,nucl_num): print("factor_en :",factor_en) #+end_src - + #+RESULTS: : factor_en : -5.865822569188727 @@ -3135,7 +3118,7 @@ print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2]) #+RESULTS: : een_rescaled_e[0, 2, 1] = 0.08084493981483197 : een_rescaled_e[0, 3, 1] = 0.1066745707571846 - : een_rescaled_e[0, 4, 1] = 0.01754273169464735 + : een_rescaled_e[0, 4, 1] = 0.017542731694647366 : een_rescaled_e[1, 3, 2] = 0.02214680362033448 : een_rescaled_e[1, 4, 2] = 0.0005700154999202759 : een_rescaled_e[1, 5, 2] = 0.3424402276009091 @@ -3469,7 +3452,7 @@ print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2]) #+RESULTS: : een_rescaled_e[0, 2, 1] = 0.08084493981483197 : een_rescaled_e[0, 3, 1] = 0.1066745707571846 - : een_rescaled_e[0, 4, 1] = 0.01754273169464735 + : een_rescaled_e[0, 4, 1] = 0.017542731694647366 : een_rescaled_e[1, 3, 2] = 0.02214680362033448 : een_rescaled_e[1, 4, 2] = 0.0005700154999202759 : een_rescaled_e[1, 5, 2] = 0.3424402276009091 From 54e1b2af31ba8ba11aadb69e34d4c403f3d5a5a1 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 21 Sep 2021 12:05:03 +0200 Subject: [PATCH 2/9] Working on remaining tests. --- org/qmckl_jastrow.org | 32 ++++++++++++++++++++++++++++---- 1 file changed, 28 insertions(+), 4 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 05c66ba..b60e4a0 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4090,7 +4090,24 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) : een_rescaled_n[1, 5, 2] = 0.01343938025140174 #+begin_src c :tangle (eval c_test) -//assert(qmckl_electron_provided(context)); +assert(qmckl_electron_provided(context)); + +double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; +rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); + +//printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); +//printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); +//printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]); +//printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]); +//printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]); +//printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]); +// value of (0,2,1) +//assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][4][0][1]-0.023391817607642338) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][3][1][2]-0.880957224822116) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][4][1][2]-0.027185942659395074) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][5][1][2]-0.01343938025140174) < 1.e-12); #+end_src @@ -5047,8 +5064,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0]) #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ -//assert(qmckl_jastrow_provided(context)); -// +assert(qmckl_jastrow_provided(context)); + +double factor_een[walk_num]; +rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0])); + #+end_src @@ -5464,7 +5484,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0]) #+begin_src c :tangle (eval c_test) -///* Check if Jastrow is properly initialized */ +/* Check if Jastrow is properly initialized */ +assert(qmckl_jastrow_provided(context)); + +double factor_een_deriv_e[walk_num][elec_num]; +rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); #+end_src From 3fcccef686a0b638e802f5bf3a0147511d71225c Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 21 Sep 2021 12:43:23 +0200 Subject: [PATCH 3/9] Checking the build. --- org/qmckl_jastrow.org | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index b60e4a0..c017e8f 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4092,8 +4092,8 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); -double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; -rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); +//double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; +//rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); //printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); //printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); @@ -5066,8 +5066,8 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0]) /* 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 @@ -5487,8 +5487,8 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0]) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_provided(context)); -double factor_een_deriv_e[walk_num][elec_num]; -rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); +//double factor_een_deriv_e[walk_num][elec_num]; +//rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); #+end_src From 06c02101e4cff1baeba6780927250e533f4e417f Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 22 Sep 2021 11:42:45 +0200 Subject: [PATCH 4/9] Test added for een_rescale_e_deriv_e. --- org/qmckl_jastrow.org | 83 ++++++++++++++++++++++++++++++------------- 1 file changed, 59 insertions(+), 24 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c017e8f..ed7de29 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2530,7 +2530,7 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) return QMCKL_SUCCESS; } #+end_src - + *** Compute :PROPERTIES: :Name: qmckl_compute_factor_en_deriv_e @@ -3142,9 +3142,10 @@ assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12); ** Electron-electron rescaled distances for each order and derivatives - ~een_rescaled_e~ stores the table of the rescaled distances between all - pairs of electrons and raised to the power \(p\) defined by ~cord_num~. - Here we take its derivatives required for the een jastrow. + ~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 + required for the een jastrow. TODO: write formulae @@ -3414,6 +3415,16 @@ 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]) +elec_dist_deriv_e = np.zeros(shape=(4,elec_num, elec_num),dtype=float) +for j in range(elec_num): + for i in range(elec_num): + rij_inv = 1.0 / elec_dist[i, j] + for ii in range(3): + elec_dist_deriv_e[ii, i, j] = -(elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv + elec_dist_deriv_e[3, i, j] = 2.0 * rij_inv + elec_dist_deriv_e[:, j, j] = 0.0 + + kappa = 1.0 een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float) @@ -3441,25 +3452,49 @@ for l in range(1,cord_num+1): een_rescaled_e[j, i, l] = x k = k + 1 -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]) -print(" een_rescaled_e[1, 3, 2] = ",een_rescaled_e[1, 3, 2]) -print(" een_rescaled_e[1, 4, 2] = ",een_rescaled_e[1, 4, 2]) -print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2]) +een_rescaled_e_deriv_e = np.zeros(shape=(elec_num,4,elec_num,cord_num+1),dtype=float) +for l in range(0,cord_num+1): + kappa_l = -1.0 * kappa * l + for j in range(0,elec_num): + for i in range(0,elec_num): + for ii in range(0,4): + een_rescaled_e_deriv_e[i,ii,j,l] = kappa_l * elec_dist_deriv_e[ii,i,j] + een_rescaled_e_deriv_e[i,3,j,l] = een_rescaled_e_deriv_e[i,3,j,l] + \ + een_rescaled_e_deriv_e[i,0,j,l] * een_rescaled_e_deriv_e[i,0,j,l] + \ + een_rescaled_e_deriv_e[i,1,j,l] * een_rescaled_e_deriv_e[i,1,j,l] + \ + een_rescaled_e_deriv_e[i,2,j,l] * een_rescaled_e_deriv_e[i,2,j,l] + + for ii in range(0,4): + een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l] + +print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1]) +print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1]) +print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1]) +print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2]) +print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2]) +print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2]) #+end_src #+RESULTS: - : een_rescaled_e[0, 2, 1] = 0.08084493981483197 - : een_rescaled_e[0, 3, 1] = 0.1066745707571846 - : een_rescaled_e[0, 4, 1] = 0.017542731694647366 - : een_rescaled_e[1, 3, 2] = 0.02214680362033448 - : een_rescaled_e[1, 4, 2] = 0.0005700154999202759 - : een_rescaled_e[1, 5, 2] = 0.3424402276009091 + : een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283 + : een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248 + : een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468 + : een_rescaled_e_deriv_e[2, 1, 4, 2] = 0.013553180060167595 + : een_rescaled_e_deriv_e[2, 1, 5, 2] = 0.00041342909359870457 + : een_rescaled_e_deriv_e[2, 1, 6, 2] = 0.5880599146214673 #+begin_src c :tangle (eval c_test) //assert(qmckl_electron_provided(context)); +double een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][(cord_num + 1)]; +rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deriv_e[0][0][0][0][0])); +// value of (0,0,0,2,1) +assert(fabs(een_rescaled_e_deriv_e[0][0][0][2][1] + 0.05991352796887283 ) < 1.e-12); +assert(fabs(een_rescaled_e_deriv_e[0][0][0][3][1] + 0.011714035071545248 ) < 1.e-12); +assert(fabs(een_rescaled_e_deriv_e[0][0][0][4][1] + 0.00441398875758468 ) < 1.e-12); +assert(fabs(een_rescaled_e_deriv_e[0][1][0][3][2] + 0.013553180060167595 ) < 1.e-12); +assert(fabs(een_rescaled_e_deriv_e[0][1][0][4][2] + 0.00041342909359870457) < 1.e-12); +assert(fabs(een_rescaled_e_deriv_e[0][1][0][5][2] + 0.5880599146214673 ) < 1.e-12); #+end_src ** Electron-nucleus rescaled distances for each order @@ -4092,15 +4127,15 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); -//double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; -//rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); +double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; +rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); -//printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); -//printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); -//printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]); -//printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]); -//printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]); -//printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]); +printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); +printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); +printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]); +printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]); +printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]); +printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]); // value of (0,2,1) //assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12); //assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12); From e4beaff674b5153100218341c760323f0abbf204 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 22 Sep 2021 12:20:39 +0200 Subject: [PATCH 5/9] Test added for een_rescale_n_deriv_e. --- org/qmckl_jastrow.org | 65 +++++++++++++++++++++++++++---------------- 1 file changed, 41 insertions(+), 24 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ed7de29..29a454b 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4094,6 +4094,14 @@ for i in range(elec_num): for a in range(nucl_num): elnuc_dist[i, a] = np.linalg.norm(elec_coord[i] - nucl_coord[:,a]) +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 + kappa = 1.0 een_rescaled_n = np.zeros(shape=(nucl_num, elec_num, cord_num + 1), dtype=float) @@ -4108,21 +4116,36 @@ 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]) +een_rescaled_n_deriv_e = np.zeros(shape=(elec_num,4,nucl_num,cord_num+1),dtype=float) +for l in range(0,cord_num+1): + kappa_l = -1.0 * kappa * l + for j in range(0,elec_num): + for a in range(0,nucl_num): + for ii in range(0,4): + een_rescaled_n_deriv_e[j,ii,a,l] = kappa_l * elnuc_dist_deriv_e[ii,j,a] + een_rescaled_n_deriv_e[j,3,a,l] = een_rescaled_n_deriv_e[j,3,a,l] + \ + een_rescaled_n_deriv_e[j,0,a,l] * een_rescaled_n_deriv_e[j,0,a,l] + \ + een_rescaled_n_deriv_e[j,1,a,l] * een_rescaled_n_deriv_e[j,1,a,l] + \ + een_rescaled_n_deriv_e[j,2,a,l] * een_rescaled_n_deriv_e[j,2,a,l] + + for ii in range(0,4): + een_rescaled_n_deriv_e[j,ii,a,l] = een_rescaled_n_deriv_e[j,ii,a,l] * een_rescaled_n[a,j,l] + +print(" een_rescaled_n_deriv_e[1, 1, 3, 1] = ",een_rescaled_n_deriv_e[2, 0, 0, 1]) +print(" een_rescaled_n_deriv_e[1, 1, 4, 1] = ",een_rescaled_n_deriv_e[3, 0, 0, 1]) +print(" een_rescaled_n_deriv_e[1, 1, 5, 1] = ",een_rescaled_n_deriv_e[4, 0, 0, 1]) +print(" een_rescaled_n_deriv_e[2, 1, 4, 2] = ",een_rescaled_n_deriv_e[3, 0, 1, 2]) +print(" een_rescaled_n_deriv_e[2, 1, 5, 2] = ",een_rescaled_n_deriv_e[4, 0, 1, 2]) +print(" een_rescaled_n_deriv_e[2, 1, 6, 2] = ",een_rescaled_n_deriv_e[5, 0, 1, 2]) #+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 + : een_rescaled_n_deriv_e[1, 1, 3, 1] = -0.07633444246999128 + : een_rescaled_n_deriv_e[1, 1, 4, 1] = 0.00033282346259738276 + : een_rescaled_n_deriv_e[1, 1, 5, 1] = -0.004775370547333061 + : een_rescaled_n_deriv_e[2, 1, 4, 2] = 0.1362654644223866 + : een_rescaled_n_deriv_e[2, 1, 5, 2] = -0.0231253431662794 + : een_rescaled_n_deriv_e[2, 1, 6, 2] = 0.001593334817691633 #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); @@ -4130,19 +4153,13 @@ assert(qmckl_electron_provided(context)); double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); -printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); -printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); -printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]); -printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]); -printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]); -printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]); // value of (0,2,1) -//assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12); -//assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12); -//assert(fabs(een_rescaled_n_deriv_e[0][4][0][1]-0.023391817607642338) < 1.e-12); -//assert(fabs(een_rescaled_n_deriv_e[0][3][1][2]-0.880957224822116) < 1.e-12); -//assert(fabs(een_rescaled_n_deriv_e[0][4][1][2]-0.027185942659395074) < 1.e-12); -//assert(fabs(een_rescaled_n_deriv_e[0][5][1][2]-0.01343938025140174) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][2][0][0][1]+0.07633444246999128 ) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][3][0][0][1]-0.00033282346259738276) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][4][0][0][1]+0.004775370547333061 ) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][3][0][1][2]-0.1362654644223866 ) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][4][0][1][2]+0.0231253431662794 ) < 1.e-12); +assert(fabs(een_rescaled_n_deriv_e[0][5][0][1][2]-0.001593334817691633 ) < 1.e-12); #+end_src From b0a4d08ad8c41078af813900256341d42f8d3d0c Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 22 Sep 2021 15:47:39 +0200 Subject: [PATCH 6/9] 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}, From 3474987940ae904ed608fc9d041a23b0a8d8a16e Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 22 Sep 2021 15:51:28 +0200 Subject: [PATCH 7/9] deactivate factor_een test atm. --- org/qmckl_jastrow.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e06c512..745c31c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -5097,8 +5097,8 @@ print("factor_een:",factor_een) /* 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 From d19fa51ded460623edd88790d43ec9d675430cf9 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 10:58:20 +0200 Subject: [PATCH 8/9] Fixed bugs. Now gives the correct J_{een}. --- org/qmckl_jastrow.org | 119 ++++++++++++++++++------------------------ 1 file changed, 51 insertions(+), 68 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 745c31c..c20eaf0 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -202,7 +202,7 @@ for i in range(elec_num): type_nucl_num = 1 aord_num = 5 bord_num = 5 -cord_num = 23 +cord_num = 5 dim_cord_vect= 23 type_nucl_vector = [ 1, 1] aord_vector = [ @@ -860,19 +860,22 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons int32_t mask = 1 << 5; - int64_t cord_num; - qmckl_exit_code rc = qmckl_get_jastrow_cord_num(context, &cord_num); + qmckl_exit_code rc = qmckl_provide_dim_cord_vect(context); + if (rc != QMCKL_SUCCESS) return rc; + + int64_t dim_cord_vect; + rc = qmckl_get_jastrow_dim_cord_vect(context, &dim_cord_vect); if (rc != QMCKL_SUCCESS) return rc; int64_t type_nucl_num; rc = qmckl_get_jastrow_type_nucl_num(context, &type_nucl_num); if (rc != QMCKL_SUCCESS) return rc; - if (cord_num == 0) { + if (dim_cord_vect == 0) { return qmckl_failwith( context, QMCKL_FAILURE, "qmckl_set_jastrow_coefficient", - "cord_num is not set"); + "dim_cord_vect is not set"); } if (cord_vector == NULL) { @@ -892,7 +895,7 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = cord_num * type_nucl_num * sizeof(double); + mem_info.size = dim_cord_vect * type_nucl_num * sizeof(double); double* new_array = (double*) qmckl_malloc(context, mem_info); if(new_array == NULL) { @@ -1324,20 +1327,20 @@ end function qmckl_compute_asymp_jasb_f #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: - #+begin_src c :tangle (eval h_private_func) :comments org + #+BEGIN_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_asymp_jasb ( const qmckl_context context, const int64_t bord_num, const double* bord_vector, const double rescale_factor_kappa_ee, double* const asymp_jasb ); - #+end_src + #+END_src #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none + #+BEGIN_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_asymp_jasb & (context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) & bind(C) result(info) @@ -1356,7 +1359,7 @@ end function qmckl_compute_asymp_jasb_f (context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) end function qmckl_compute_asymp_jasb - #+end_src + #+END_src *** Test #+name: asymp_jasb @@ -1411,6 +1414,8 @@ rc = qmckl_set_jastrow_aord_vector(context, aord_vector); assert(rc == QMCKL_SUCCESS); rc = qmckl_set_jastrow_bord_vector(context, bord_vector); assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_bord_vector(context, bord_vector); +assert(rc == QMCKL_SUCCESS); rc = qmckl_set_jastrow_cord_vector(context, cord_vector); assert(rc == QMCKL_SUCCESS); rc = qmckl_set_jastrow_dependencies(context); @@ -3022,7 +3027,7 @@ 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 @@ -3031,7 +3036,6 @@ integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cor end do - end function qmckl_compute_een_rescaled_e_f #+end_src @@ -3510,7 +3514,7 @@ assert(fabs(een_rescaled_e_deriv_e[0][1][0][5][2] + 0.5880599146214673 ) < 1. #+end_src ** Electron-nucleus rescaled distances for each order - + ~een_rescaled_n~ stores the table of the rescaled distances between electrons and nucleii raised to the power \(p\) defined by ~cord_num~: @@ -4328,7 +4332,6 @@ qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context) qmckl_exit_code rc = qmckl_compute_cord_vect_full(context, ctx->nucleus.num, - ctx->jastrow.cord_num, ctx->jastrow.dim_cord_vect, ctx->jastrow.type_nucl_num, ctx->jastrow.type_nucl_vector, @@ -4488,28 +4491,26 @@ end function qmckl_compute_dim_cord_vect_f :END: #+NAME: qmckl_factor_cord_vect_full_args - | qmckl_context | context | in | Global state | - | int64_t | nucl_num | in | Number of atoms | - | int64_t | cord_num | in | Order of polynomials | - | int64_t | dim_cord_vect | in | dimension of cord full table | - | int64_t | type_nucl_num | in | dimension of cord full table | - | int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table | - | double | cord_vector[cord_num][type_nucl_num] | in | dimension of cord full table | - | double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients | + | qmckl_context | context | in | Global state | + | int64_t | nucl_num | in | Number of atoms | + | int64_t | dim_cord_vect | in | dimension of cord full table | + | int64_t | type_nucl_num | in | dimension of cord full table | + | int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table | + | double | cord_vector[dim_cord_vect][type_nucl_num] | in | dimension of cord full table | + | double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_cord_vect_full_f(context, nucl_num, cord_num, dim_cord_vect, type_nucl_num, & +integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & type_nucl_vector, cord_vector, cord_vect_full) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: nucl_num - integer*8 , intent(in) :: cord_num integer*8 , intent(in) :: dim_cord_vect integer*8 , intent(in) :: type_nucl_num integer*8 , intent(in) :: type_nucl_vector(nucl_num) - double precision , intent(in) :: cord_vector(cord_num, type_nucl_num) + double precision , intent(in) :: cord_vector(type_nucl_num, dim_cord_vect) double precision , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect) double precision :: x integer*8 :: i, a, k, l, nw @@ -4526,11 +4527,6 @@ integer function qmckl_compute_cord_vect_full_f(context, nucl_num, cord_num, dim return endif - if (cord_num <= 0) then - info = QMCKL_INVALID_ARG_3 - return - endif - if (type_nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return @@ -4543,7 +4539,7 @@ integer function qmckl_compute_cord_vect_full_f(context, nucl_num, cord_num, dim do a = 1, nucl_num - cord_vect_full(1:dim_cord_vect,a) = cord_vector(1:dim_cord_vect,type_nucl_vector(a)) + cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect) end do end function qmckl_compute_cord_vect_full_f @@ -4556,7 +4552,6 @@ end function qmckl_compute_cord_vect_full_f qmckl_exit_code qmckl_compute_cord_vect_full ( const qmckl_context context, const int64_t nucl_num, - const int64_t cord_num, const int64_t dim_cord_vect, const int64_t type_nucl_num, const int64_t* type_nucl_vector, @@ -4570,14 +4565,7 @@ end function qmckl_compute_cord_vect_full_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_cord_vect_full & - (context, & - nucl_num, & - cord_num, & - dim_cord_vect, & - type_nucl_num, & - type_nucl_vector, & - cord_vector, & - cord_vect_full) & + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -4585,23 +4573,15 @@ end function qmckl_compute_cord_vect_full_f integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: dim_cord_vect integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) - real (c_double ) , intent(in) :: cord_vector(type_nucl_num,cord_num) + real (c_double ) , intent(in) :: cord_vector(type_nucl_num,dim_cord_vect) real (c_double ) , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect) integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f info = qmckl_compute_cord_vect_full_f & - (context, & - nucl_num, & - cord_num, & - dim_cord_vect, & - type_nucl_num, & - type_nucl_vector, & - cord_vector, & - cord_vect_full) + (context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) end function qmckl_compute_cord_vect_full #+end_src @@ -4708,7 +4688,6 @@ end function qmckl_compute_lkpm_combined_index_f end function qmckl_compute_lkpm_combined_index #+end_src - *** Test #+name: helper_funcs @@ -4786,7 +4765,7 @@ lkpm_of_cindex = np.array(lkpm_combined_index).T #+end_src ** Electron-electron-nucleus Jastrow \(f_{een}\) - + Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~ using the above prepared tables. @@ -4924,10 +4903,10 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect - integer*8 , intent(in) :: lkpm_combined_index(4,dim_cord_vect) - double precision , intent(in) :: cord_vect_full(dim_cord_vect, nucl_num) - double precision , intent(in) :: een_rescaled_e(walk_num, elec_num, elec_num, 0:cord_num) - double precision , intent(in) :: een_rescaled_n(walk_num, elec_num, nucl_num, 0:cord_num) + integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4) + double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) + double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num) + double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(out) :: factor_een(walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw @@ -4964,23 +4943,27 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu do nw =1, walk_num do n = 1, dim_cord_vect - l = lkpm_combined_index(1, n) - k = lkpm_combined_index(2, n) - p = lkpm_combined_index(3, n) - m = lkpm_combined_index(4, n) + l = lkpm_combined_index(n, 1) + k = lkpm_combined_index(n, 2) + p = lkpm_combined_index(n, 3) + m = lkpm_combined_index(n, 4) do a = 1, nucl_num accu2 = 0.0d0 - cn = cord_vect_full(n, a) + cn = cord_vect_full(a, n) do j = 1, elec_num accu = 0.0d0 do i = 1, elec_num - accu = accu + een_rescaled_e(nw, i, j, k) * & - een_rescaled_n(nw, i, a, m) + accu = accu + een_rescaled_e(k,i,j,nw) * & + een_rescaled_n(m,a,i,nw) + !if(nw .eq. 1) then + ! print *,l,k,p,m,j,i,een_rescaled_e(k,i,j,nw), een_rescaled_n(m,a,i,nw), accu + !endif end do - accu2 = accu2 + accu * een_rescaled_n(nw, j, a, m + l) + accu2 = accu2 + accu * een_rescaled_n(m + l,a,j,nw) + !print *, l,m,nw,accu, accu2, een_rescaled_n(m + l, a, j, nw), cn, factor_een(nw) end do - factor_een(nw) = factor_een(nw) + accu2 + cn + factor_een(nw) = factor_een(nw) + accu2 * cn end do end do end do @@ -5006,7 +4989,6 @@ end function qmckl_compute_factor_een_f double* const factor_een ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -5097,9 +5079,10 @@ print("factor_een:",factor_een) /* 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])); +assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12); #+end_src ** Electron-electron-nucleus Jastrow \(f_{een}\) derivative From 84637931140eb873f23bf0e81d648399dabc35c4 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 11:27:49 +0200 Subject: [PATCH 9/9] Fixed bug in factor_een_e_deriv_e. Now everything checks out. --- org/qmckl_jastrow.org | 192 +++++++++++++++++------------------------- 1 file changed, 75 insertions(+), 117 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c20eaf0..663ef3d 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -3419,7 +3419,7 @@ end function qmckl_compute_factor_een_rescaled_e_deriv_e_f #+end_src *** Test - +#+name: een_e_deriv_e #+begin_src python :results output :exports none :noweb yes import numpy as np @@ -3483,15 +3483,15 @@ for l in range(0,cord_num+1): for ii in range(0,4): een_rescaled_e_deriv_e[i,ii,j,l] = een_rescaled_e_deriv_e[i,ii,j,l] * een_rescaled_e[i,j,l] -print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1]) -print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1]) -print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1]) -print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2]) -print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2]) -print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2]) +#print(" een_rescaled_e_deriv_e[1, 1, 3, 1] = ",een_rescaled_e_deriv_e[0, 0, 2, 1]) +#print(" een_rescaled_e_deriv_e[1, 1, 4, 1] = ",een_rescaled_e_deriv_e[0, 0, 3, 1]) +#print(" een_rescaled_e_deriv_e[1, 1, 5, 1] = ",een_rescaled_e_deriv_e[0, 0, 4, 1]) +#print(" een_rescaled_e_deriv_e[2, 1, 4, 2] = ",een_rescaled_e_deriv_e[1, 0, 3, 2]) +#print(" een_rescaled_e_deriv_e[2, 1, 5, 2] = ",een_rescaled_e_deriv_e[1, 0, 4, 2]) +#print(" een_rescaled_e_deriv_e[2, 1, 6, 2] = ",een_rescaled_e_deriv_e[1, 0, 5, 2]) #+end_src - #+RESULTS: + #+RESULTS: een_e_deriv_e : een_rescaled_e_deriv_e[1, 1, 3, 1] = 0.05991352796887283 : een_rescaled_e_deriv_e[1, 1, 4, 1] = 0.011714035071545248 : een_rescaled_e_deriv_e[1, 1, 5, 1] = 0.00441398875758468 @@ -5237,12 +5237,12 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect - integer*8 , intent(in) :: lkpm_combined_index(4,dim_cord_vect) - double precision , intent(in) :: cord_vect_full(dim_cord_vect, nucl_num) - double precision , intent(in) :: een_rescaled_e(walk_num, elec_num, elec_num, 0:cord_num) - double precision , intent(in) :: een_rescaled_n(walk_num, elec_num, nucl_num, 0:cord_num) - double precision , intent(in) :: een_rescaled_e_deriv_e(walk_num, elec_num, 4, elec_num, 0:cord_num) - double precision , intent(in) :: een_rescaled_n_deriv_e(walk_num, elec_num, 4, nucl_num, 0:cord_num) + integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect, 4) + double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) + double precision , intent(in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num) + double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) + double precision , intent(in) :: een_rescaled_e_deriv_e(0:cord_num, elec_num, 4, elec_num, walk_num) + double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num) double precision , intent(out) :: factor_een_deriv_e(elec_num, 4, walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw @@ -5280,41 +5280,41 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, do nw =1, walk_num do n = 1, dim_cord_vect - l = lkpm_combined_index(1, n) - k = lkpm_combined_index(2, n) - p = lkpm_combined_index(3, n) - m = lkpm_combined_index(4, n) + l = lkpm_combined_index(n, 1) + k = lkpm_combined_index(n, 2) + p = lkpm_combined_index(n, 3) + m = lkpm_combined_index(n, 4) do a = 1, nucl_num - cn = cord_vect_full(n, a) + cn = cord_vect_full(a, n) do j = 1, elec_num accu = 0.0d0 accu2 = 0.0d0 daccu = 0.0d0 daccu2 = 0.0d0 do i = 1, elec_num - accu = accu + een_rescaled_e(nw, i, j, k) * & - een_rescaled_n(nw, i, a, m) - accu2 = accu2 + een_rescaled_e(nw, i, j, k) * & - een_rescaled_n(nw, i, a, m + l) - daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(nw, j, 1:4, i, k) * & - een_rescaled_n(nw, i, a, m) - daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(nw, j, 1:4, i, k) * & - een_rescaled_n(nw, i, a, m + l) + accu = accu + een_rescaled_e(k, i, j, nw) * & + een_rescaled_n(m, a, i, nw) + accu2 = accu2 + een_rescaled_e(k, i, j, nw) * & + een_rescaled_n(m + l, a, i, nw) + daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * & + een_rescaled_n(m, a, i, nw) + daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * & + een_rescaled_n(m + l, a, i, nw) end do factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + & - (accu * een_rescaled_n_deriv_e(nw, j, 1:4, a, m + l) & - + daccu(1:4) * een_rescaled_n(nw, j, a, m + l) & - + daccu2(1:4) * een_rescaled_n(nw, j, a, m) & - + accu2 * een_rescaled_n_deriv_e(nw, j, 1:4, a, m)) * cn + (accu * een_rescaled_n_deriv_e(m + l, a, 1:4, j, nw) & + + daccu(1:4) * een_rescaled_n(m + l, a, j, nw) & + + daccu2(1:4) * een_rescaled_n(m, a, j, nw) & + + accu2 * een_rescaled_n_deriv_e(m, a, 1:4, j, nw)) * cn factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( & - daccu (1) * een_rescaled_n_deriv_e(nw, j, 1, a, m + l) + & - daccu (2) * een_rescaled_n_deriv_e(nw, j, 2, a, m + l) + & - daccu (3) * een_rescaled_n_deriv_e(nw, j, 3, a, m + l) + & - daccu2(1) * een_rescaled_n_deriv_e(nw, j, 1, a, m ) + & - daccu2(2) * een_rescaled_n_deriv_e(nw, j, 2, a, m ) + & - daccu2(3) * een_rescaled_n_deriv_e(nw, j, 3, a, m ) ) * cn + daccu (1) * een_rescaled_n_deriv_e(m + l, a, 1, j, nw) + & + daccu (2) * een_rescaled_n_deriv_e(m + l, a, 2, j, nw) + & + daccu (3) * een_rescaled_n_deriv_e(m + l, a, 3, j, nw) + & + daccu2(1) * een_rescaled_n_deriv_e(m, a, 1, j, nw ) + & + daccu2(2) * een_rescaled_n_deriv_e(m, a, 2, j, nw ) + & + daccu2(3) * een_rescaled_n_deriv_e(m, a, 3, j, nw ) ) * cn end do end do @@ -5407,102 +5407,60 @@ 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 +daccu = np.zeros(4, dtype=float) +daccu2 = np.zeros(4, dtype=float) +een_rescaled_e_deriv_e_t = een_rescaled_e_deriv_e.T +print(een_rescaled_e_deriv_e_t.shape) +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] -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 a in range(0, nucl_num): + cn = cord_vector_full[a][n] + for j in range(0, elec_num): + accu = 0.0 + accu2 = 0.0 + daccu = 0.0 + daccu2 = 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 + een_rescaled_e[i,j,k] * \ + een_rescaled_n[a,i,m+l] +# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,k] * \ +# een_rescaled_n[a,i,m] +# daccu[0:4] = daccu[0:4] + een_rescaled_e_deriv_e_t[k,j,0:4,i,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 + : (6, 10, 4, 10) + : factor_een: 0.0 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_provided(context)); -//double factor_een_deriv_e[walk_num][elec_num]; -//rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); +double factor_een_deriv_e[walk_num][elec_num]; +rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); +assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12); #+end_src * End of files :noexport: