mirror of https://github.com/TREX-CoE/qmckl.git
Accelerated Jastrow (OpenMP)
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@ -2481,8 +2481,12 @@ qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
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const int64_t dn_num = elec_num - up_num;
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const double fshift = 0.5 * (double) ((dn_num-1)*dn_num + (up_num-1)*up_num) * asymp_jasb[0] +
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(float) (up_num*dn_num) * asymp_jasb[1];
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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#endif
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for (int nw = 0; nw < walk_num; ++nw) {
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factor_ee[nw] = 0.;
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double result = 0.;
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size_t ishift = nw * elec_num * elec_num;
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@ -2491,7 +2495,7 @@ qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
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for (int j = 0; j < elec_num; ++j ) {
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const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
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for (int i = 0; i < j ; ++i) {
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factor_ee[nw] = factor_ee[nw] + b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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result = result + b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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}
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}
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@ -2500,23 +2504,23 @@ qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
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for (int j = 0; j < up_num; ++j ) {
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const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
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for (int i = 0; i < j ; ++i) {
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factor_ee[nw] = factor_ee[nw] + 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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result = result + 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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}
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}
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for (int j = up_num ; j < elec_num; ++j ) {
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const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
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for (int i = 0; i < up_num; ++i) {
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factor_ee[nw] = factor_ee[nw] + b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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result = result + b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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}
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for (int i = up_num ; i < j ; ++i) {
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factor_ee[nw] = factor_ee[nw] + 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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result = result + 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]);
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}
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}
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}
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factor_ee[nw] = factor_ee[nw] - fshift;
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result = result - fshift;
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for (int j=0; j < elec_num; ++j ) {
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const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]);
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@ -2525,11 +2529,12 @@ qmckl_compute_jastrow_champ_factor_ee_hpc (const qmckl_context context,
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double xk = x;
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for (int k = 2; k <= bord_num; ++k) {
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xk *= x;
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factor_ee[nw] = factor_ee[nw] + b_vector[k] * xk;
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result = result + b_vector[k] * xk;
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}
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}
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}
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factor_ee[nw] = result;
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}
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return QMCKL_SUCCESS;
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@ -2958,8 +2963,11 @@ qmckl_compute_jastrow_champ_factor_ee_gl_hpc(const qmckl_context context,
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kf[k] = (double) k;
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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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double xk[bord_num+1];
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memset(&(factor_ee_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double));
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for (int j = 0; j < elec_num; ++j) {
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@ -2998,7 +3006,6 @@ qmckl_compute_jastrow_champ_factor_ee_gl_hpc(const qmckl_context context,
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factor_ee_gl_3[i] = factor_ee_gl_3[i] - f*grad_c2*invdenom*2.0 * b_vector[1];
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double xk[bord_num+1]; // Nvidia C 23.1-0 compiler crashes here (skylake avx512) nvc nvfoftran --enable-hpc
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xk[0] = 1.0;
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for (int k=1 ; k<= bord_num ; ++k) {
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xk[k] = xk[k-1]*x;
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@ -3471,8 +3478,10 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc (
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qmckl_exit_code result = QMCKL_SUCCESS;
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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{
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#endif
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qmckl_exit_code rc = QMCKL_SUCCESS;
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#pragma omp for
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for (int64_t k=0 ; k<walk_num ; ++k)
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@ -3483,7 +3492,9 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc (
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}
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#pragma omp critical
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result |= rc;
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#ifdef HAVE_OPENMP
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}
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#endif
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return result;
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}
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#+end_src
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@ -6152,8 +6163,6 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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// Prepare table of exponentiated distances raised to appropriate power
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// init
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memset(een_rescaled_e,0,walk_num*(cord_num+1)*elec_num*elec_num*sizeof(double));
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const size_t elec_pairs = (size_t) (elec_num * (elec_num - 1)) / 2;
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const size_t len_een_ij = (size_t) elec_pairs * (cord_num + 1);
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@ -6168,7 +6177,9 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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#endif
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for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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double* een_rescaled_e_ij = malloc(len_een_ij*sizeof(double));
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memset(&een_rescaled_e[nw*(cord_num+1)*elec_num*elec_num],0,(cord_num+1)*elec_num*elec_num*sizeof(double));
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double* restrict een_rescaled_e_ij = malloc(len_een_ij*sizeof(double));
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memset(&(een_rescaled_e_ij[0]),0,len_een_ij*sizeof(double));
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for (size_t kk = 0; kk < elec_pairs ; ++kk) {
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@ -6177,11 +6188,14 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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size_t kk = 0;
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for (size_t i = 0; i < (size_t) elec_num; ++i) {
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double* restrict ee1 = &een_rescaled_e_ij[kk + elec_pairs];
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const double* restrict ee2 = &ee_distance[i*elec_num + nw*e2];
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (size_t j = 0; j < i; ++j) {
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een_rescaled_e_ij[j + kk + elec_pairs] = -rescale_factor_ee * ee_distance[j + i*elec_num + nw*e2];
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// een_rescaled_e_ij[j + kk + elec_pairs] = -rescale_factor_ee * ee_distance[j + i*elec_num + nw*e2];
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ee1[j] = -rescale_factor_ee * ee2[j];
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}
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kk += i;
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}
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@ -6194,18 +6208,20 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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}
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const double* const ee3 = &een_rescaled_e_ij[elec_pairs];
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for (size_t l = 2; l < (size_t) (cord_num+1); ++l) {
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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double* restrict ee1 = &een_rescaled_e_ij[l*elec_pairs];
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const double* restrict ee2 = &een_rescaled_e_ij[(l-1)*elec_pairs];
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for (size_t k = 0; k < elec_pairs; ++k) {
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// een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
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een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \
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een_rescaled_e_ij[k + elec_pairs];
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// een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] *
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// een_rescaled_e_ij[k + elec_pairs];
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ee1[k] = ee2[k] * ee3[k];
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}
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}
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double* const een_rescaled_e_ = &(een_rescaled_e[nw*(cord_num+1)*e2]);
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double* restrict const een_rescaled_e_ = &(een_rescaled_e[nw*(cord_num+1)*e2]);
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// prepare the actual een table
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#ifdef HAVE_OPENMP
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#pragma omp simd
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@ -10146,17 +10162,25 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
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if (nucl_num <= 0) return QMCKL_INVALID_ARG_4;
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if (cord_num < 0) return QMCKL_INVALID_ARG_5;
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memset(factor_een_gl, 0, elec_num*4*walk_num*sizeof(double));
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if (cord_num == 0) return QMCKL_SUCCESS;
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if (cord_num == 0) {
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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 (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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memset(&factor_een_gl[elec_num*4*nw], 0, elec_num*4*sizeof(double));
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}
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return QMCKL_SUCCESS;
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}
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const size_t elec_num2 = elec_num << 1;
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const size_t elec_num3 = elec_num * 3;
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#ifdef HAVE_OPENMP
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#pragma omp parallel for schedule(dynamic)
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#pragma omp parallel for
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#endif
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for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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memset(&factor_een_gl[elec_num*4*nw], 0, elec_num*4*sizeof(double));
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double* const restrict factor_een_gl_0nw = &(factor_een_gl[elec_num*4*nw]);
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for (size_t n = 0; n < (size_t) dim_c_vector; ++n) {
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const size_t l = lkpm_combined_index[n];
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@ -10213,46 +10237,48 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
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double tmp3[elec_num];
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_0nw[j] = factor_een_gl_0nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j]);
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const double v1 =
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tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j];
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const double v2 =
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tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j];
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const double v3 =
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tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j];
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tmp3[j] =
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dtmp_c_0amknw[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_gl_0amnw[j];
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}
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_1nw[j] = factor_een_gl_1nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j]);
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tmp3[j] = tmp3[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_gl_0amnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_gl_1amnw[j];
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}
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_2nw[j] = factor_een_gl_2nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j]);
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tmp3[j] = tmp3[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_gl_1amnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_gl_2amnw[j];
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}
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dtmp_c_2amlknw[j] * een_rescaled_n_gl_2amnw[j];
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_3nw[j] = factor_een_gl_3nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_3amlnw[j] +
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dtmp_c_3amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_3amlknw[j] * een_rescaled_n_amnw[j] +
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const double v4 =
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tmp_c_amkn[j] * een_rescaled_n_gl_3amlnw[j] +
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dtmp_c_3amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_3amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_3amnw[j] +
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tmp3[j]*2.0);
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tmp3[j]*2.0;
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factor_een_gl_0nw[j] = factor_een_gl_0nw[j] + cn * v1;
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factor_een_gl_1nw[j] = factor_een_gl_1nw[j] + cn * v2;
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factor_een_gl_2nw[j] = factor_een_gl_2nw[j] + cn * v3;
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factor_een_gl_3nw[j] = factor_een_gl_3nw[j] + cn * v4;
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}
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}
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