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Optimized Jasrow
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@ -2393,9 +2393,6 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
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const double* asymp_jasb,
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double* const factor_ee ) {
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int ipar;
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double x, x1, spin_fact, power_ser;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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@ -2417,11 +2414,11 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
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size_t ishift = nw * elec_num * elec_num;
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for (int i = 0; i < elec_num; ++i ) {
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for (int j = 0; j < i; ++j) {
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x = ee_distance_rescaled[j + i * elec_num + ishift];
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x1 = x;
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power_ser = 0.0;
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spin_fact = 1.0;
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ipar = 0; // index of asymp_jasb
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double x = ee_distance_rescaled[j + i * elec_num + ishift];
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const double x1 = x;
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double power_ser = 0.0;
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double spin_fact = 1.0;
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int ipar = 0; // index of asymp_jasb
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for (int p = 1; p < bord_num; ++p) {
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x = x * x1;
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@ -2812,12 +2809,6 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_deriv_e_hpc(
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const double* ee_distance_rescaled_deriv_e,
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double* const factor_ee_deriv_e ) {
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double pow_ser_g[3];
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double dx[4];
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double x, spin_fact, y;
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double den, invden, invden2, invden3, xinv;
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double lap1, lap2, lap3, third;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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@ -2843,23 +2834,21 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_deriv_e_hpc(
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}
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}
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third = 1.0 / 3.0;
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const double third = 1.0 / 3.0;
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < elec_num; ++j) {
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x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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if (fabs(x) < 1.0e-18) continue;
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for (int ii = 0; ii < 3; ++ii){
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pow_ser_g[ii] = 0.0;
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}
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spin_fact = 1.0;
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den = 1.0 + b_vector[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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const double x0 = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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if (fabs(x0) < 1.0e-18) continue;
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double spin_fact = 1.0;
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const double den = 1.0 + b_vector[1] * x0;
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const double invden = 1.0 / den;
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const double invden2 = invden * invden;
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const double invden3 = invden2 * invden;
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const double xinv = 1.0 / (x0 + 1.0e-18);
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double dx[4];
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dx[0] = ee_distance_rescaled_deriv_e[0 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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@ -2877,14 +2866,15 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_deriv_e_hpc(
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spin_fact = 0.5;
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}
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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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double lap1 = 0.0;
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double lap2 = 0.0;
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double lap3 = 0.0;
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double pow_ser_g[3] = {0., 0., 0.};
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for (int ii = 0; ii < 3; ++ii) {
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x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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double x = x0;
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if (fabs(x) < 1.0e-18) continue;
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for (int p = 2; p < bord_num+1; ++p) {
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y = p * b_vector[(p-1) + 1] * x;
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const double y = p * b_vector[(p-1) + 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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@ -3865,40 +3855,6 @@ end function qmckl_compute_jastrow_champ_asymp_jasa_f
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end function qmckl_compute_jastrow_champ_asymp_jasa
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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/*
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qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasa (
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const qmckl_context context,
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const int64_t aord_num,
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const int64_t type_nucl_num,
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const double* a_vector,
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double* const rescale_factor_en,
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double* const asymp_jasa ) {
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if (context == QMCKL_NULL_CONTEXT){
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return QMCKL_INVALID_CONTEXT;
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}
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if (aord_num < 0) {
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return QMCKL_INVALID_ARG_2;
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}
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for (int i = 0 ; i <= type_nucl_num; ++i) {
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const double kappa_inv = 1.0 / rescale_factor_en[i];
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asymp_jasa[i] = a_vector[aord_num*i] * kappa_inv / (1.0 + a_vector[1 + aord_num*i] * kappa_inv);
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double x = kappa_inv;
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for (int p = 1; p < aord_num; ++p){
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x *= kappa_inv;
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asymp_jasa[i] = asymp_jasa[i] + a_vector[p + 1 + aord_num*i] * x;
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}
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}
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return QMCKL_SUCCESS;
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}
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*/
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#+end_src
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#+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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@ -5702,7 +5658,6 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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een_rescaled_e[kk]= 0.0;
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}
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double x;
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const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
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const int64_t len_een_ij = elec_pairs * (cord_num + 1);
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@ -5712,7 +5667,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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// len_een_ij = elec_pairs * (cord_num + 1);
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = len_een_ij * sizeof(double);
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double* een_rescaled_e_ij = (double*) qmckl_malloc(context, mem_info);
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double* const restrict een_rescaled_e_ij = (double*) qmckl_malloc(context, mem_info);
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if (een_rescaled_e_ij == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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@ -5732,6 +5687,9 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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}
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,*/
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#ifdef HAVE_OPENMP
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#pragma omp parallel for
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#endif
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int kk = 0; kk < len_een_ij; ++kk) {
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@ -5759,22 +5717,23 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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}
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}
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double* const een_rescaled_e_ = &(een_rescaled_e[nw*(cord_num+1)*elec_num*elec_num]);
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// prepare the actual een table
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for (int i = 0; i < elec_num; ++i){
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for (int j = 0; j < elec_num; ++j) {
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een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0;
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een_rescaled_e_[j + i*elec_num] = 1.0;
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}
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}
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// Up to here it should work.
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for ( int l = 1; l < (cord_num+1); ++l) {
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int k = 0;
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double* const een_rescaled_e__ = &(een_rescaled_e_[l*elec_num*elec_num]);
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < i; ++j) {
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x = een_rescaled_e_ij[k + l*elec_pairs];
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een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
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een_rescaled_e[i + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
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const double x = een_rescaled_e_ij[k + l*elec_pairs];
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een_rescaled_e__[j + i*elec_num] = x;
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een_rescaled_e__[i + j*elec_num] = x;
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k = k + 1;
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}
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}
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