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Fixed bug in ao_value
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725e488199
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org/qmckl_ao.org
181
org/qmckl_ao.org
@ -5648,33 +5648,14 @@ end function qmckl_compute_ao_value_doc_f
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| ~coef_normalized~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells |
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| ~ao_value~ | ~double[point_num][ao_num]~ | out | Values of the AOs |
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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const int64_t ao_num,
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const int64_t shell_num,
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const int32_t* restrict prim_num_per_nucleus,
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const int64_t point_num,
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const int64_t nucl_num,
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const double* restrict coord,
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const double* restrict nucl_coord,
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const int64_t* restrict nucleus_index,
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const int64_t* restrict nucleus_shell_num,
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const double* nucleus_range,
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const int32_t* restrict nucleus_max_ang_mom,
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const int32_t* restrict shell_ang_mom,
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const double* restrict ao_factor,
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const qmckl_matrix expo_per_nucleus,
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const qmckl_tensor coef_per_nucleus,
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double* restrict const ao_value )
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{
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int32_t lstart[32];
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#+NAME:ao_value_constants
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#+begin_src c :exports none
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int32_t lstart[32] __attribute__((aligned(64)));
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for (int32_t l=0 ; l<32 ; ++l) {
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lstart[l] = l*(l+1)*(l+2)/6;
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}
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int64_t ao_index[shell_num+1];
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int64_t ao_index[shell_num+1] __attribute__((aligned(64)));
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int64_t size_max = 0;
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int64_t prim_max = 0;
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int64_t shell_max = 0;
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@ -5700,17 +5681,42 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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/* Don't compute polynomials when the radial part is zero. */
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double cutoff = 27.631021115928547; // -log(1.e-12)
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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const int64_t ao_num,
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const int64_t shell_num,
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const int32_t* restrict prim_num_per_nucleus,
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const int64_t point_num,
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const int64_t nucl_num,
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const double* restrict coord,
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const double* restrict nucl_coord,
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const int64_t* restrict nucleus_index,
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const int64_t* restrict nucleus_shell_num,
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const double* nucleus_range,
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const int32_t* restrict nucleus_max_ang_mom,
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const int32_t* restrict shell_ang_mom,
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const double* restrict ao_factor,
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const qmckl_matrix expo_per_nucleus,
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const qmckl_tensor coef_per_nucleus,
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double* restrict const ao_value )
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{
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<<ao_value_constants>>
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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#endif
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{
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qmckl_exit_code rc;
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double ar2[prim_max];
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int32_t powers[3*size_max];
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double poly_vgl[5*size_max];
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double ar2[prim_max] __attribute__((aligned(64)));
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int32_t powers[3*size_max] __attribute__((aligned(64)));
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double poly_vgl[5*size_max] __attribute__((aligned(64)));
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double exp_mat[prim_max];
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double ce_mat[shell_max];
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double exp_mat[prim_max] __attribute__((aligned(64)));
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double ce_mat[shell_max] __attribute__((aligned(64)));
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double coef_mat[nucl_num][shell_max][prim_max];
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for (int i=0 ; i<nucl_num ; ++i) {
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@ -5725,12 +5731,14 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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#pragma omp for
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#endif
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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const double e_coord[3] = { coord[ipoint],
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const double e_coord[3] __attribute__((aligned(64))) =
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{ coord[ipoint],
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coord[ipoint + point_num],
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coord[ipoint + 2*point_num] };
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for (int64_t inucl=0 ; inucl < nucl_num ; ++inucl) {
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const double n_coord[3] = { nucl_coord[inucl],
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const double n_coord[3] __attribute__((aligned(64))) =
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{ nucl_coord[inucl],
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nucl_coord[inucl + nucl_num],
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nucl_coord[inucl + 2*nucl_num] };
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@ -5751,14 +5759,14 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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break;
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case 1:
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poly_vgl[0] = 0.;
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poly_vgl[0] = 1.;
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poly_vgl[1] = x;
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poly_vgl[2] = y;
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poly_vgl[3] = z;
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break;
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case 2:
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poly_vgl[0] = 0.;
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poly_vgl[0] = 1.;
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poly_vgl[1] = x;
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poly_vgl[2] = y;
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poly_vgl[3] = z;
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@ -5798,9 +5806,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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ce_mat[i] = 0.;
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}
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for (int k=0 ; k<nidx; ++k) {
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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ce_mat[i] += coef_mat[inucl][i][k] * exp_mat[k];
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}
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}
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@ -5811,7 +5817,6 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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const double s1 = ce_mat[ishell-ishell_start];
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if (s1 == 0.0) continue;
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const int64_t k = ao_index[ishell];
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double* restrict const ao_value_1 = ao_value + ipoint*ao_num + k;
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@ -5819,6 +5824,13 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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const int32_t l = shell_ang_mom[ishell];
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const int32_t n = lstart[l+1]-lstart[l];
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if (s1 == 0.0) {
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for (int64_t il=0 ; il<n ; ++il) {
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ao_value_1[il] = 0.;
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}
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continue;
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}
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double* restrict poly_vgl_1 = NULL;
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if (nidx > 0) {
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const double* restrict f = ao_factor + k;
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@ -5827,10 +5839,10 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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poly_vgl_1 = &(poly_vgl[idx]);
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switch (n) {
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case(1):
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case 1:
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ao_value_1[0] = s1 * f[0];
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break;
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case (3):
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case 3:
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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@ -5848,7 +5860,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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break;
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default:
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#pragma omp simd
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#endif
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for (int il=0 ; il<n ; ++il) {
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ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
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@ -6470,36 +6482,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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const qmckl_tensor coef_per_nucleus,
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double* restrict const ao_vgl )
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{
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int32_t lstart[32];
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for (int32_t l=0 ; l<32 ; ++l) {
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lstart[l] = l*(l+1)*(l+2)/6;
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}
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int64_t ao_index[shell_num+1];
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int64_t size_max = 0;
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int64_t prim_max = 0;
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int64_t shell_max = 0;
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{
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int64_t k=0;
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for (int inucl=0 ; inucl < nucl_num ; ++inucl) {
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prim_max = prim_num_per_nucleus[inucl] > prim_max ?
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prim_num_per_nucleus[inucl] : prim_max;
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shell_max = nucleus_shell_num[inucl] > shell_max ?
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nucleus_shell_num[inucl] : shell_max;
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const int64_t ishell_start = nucleus_index[inucl];
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const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl];
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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const int l = shell_ang_mom[ishell];
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ao_index[ishell] = k;
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k += lstart[l+1] - lstart[l];
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size_max = size_max < lstart[l+1] ? lstart[l+1] : size_max;
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}
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}
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ao_index[shell_num] = ao_num+1;
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}
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/* Don't compute when the radial part is zero. */
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double cutoff = 27.631021115928547; // -log(1.e-12)
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<<ao_value_constants>>
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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@ -6508,18 +6491,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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qmckl_exit_code rc;
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double ar2[prim_max] __attribute__((aligned(64)));
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int32_t powers[3*size_max] __attribute__((aligned(64)));
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double poly_vgl_l1[4][4] __attribute__((aligned(64))) =
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{{1.0, 0.0, 0.0, 0.0},
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{0.0, 1.0, 0.0, 0.0},
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{0.0, 0.0, 1.0, 0.0},
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{0.0, 0.0, 0.0, 1.0}};
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double poly_vgl_l2[5][10]__attribute__((aligned(64))) =
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{{1., 0., 0., 0., 0., 0., 0., 0., 0., 0.},
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{0., 1., 0., 0., 0., 0., 0., 0., 0., 0.},
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{0., 0., 1., 0., 0., 0., 0., 0., 0., 0.},
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{0., 0., 0., 1., 0., 0., 0., 0., 0., 0.},
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{0., 0., 0., 0., 2., 0., 0., 2., 0., 2.}};
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double poly_vgl[5][size_max] __attribute__((aligned(64)));
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double exp_mat[prim_max][8] __attribute__((aligned(64))) ;
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double ce_mat[shell_max][8] __attribute__((aligned(64))) ;
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@ -6533,6 +6504,19 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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}
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}
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double poly_vgl_l1[4][4] __attribute__((aligned(64))) =
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{{1.0, 0.0, 0.0, 0.0},
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{0.0, 1.0, 0.0, 0.0},
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{0.0, 0.0, 1.0, 0.0},
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{0.0, 0.0, 0.0, 1.0}};
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double poly_vgl_l2[5][10]__attribute__((aligned(64))) =
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{{1., 0., 0., 0., 0., 0., 0., 0., 0., 0.},
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{0., 1., 0., 0., 0., 0., 0., 0., 0., 0.},
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{0., 0., 1., 0., 0., 0., 0., 0., 0., 0.},
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{0., 0., 0., 1., 0., 0., 0., 0., 0., 0.},
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{0., 0., 0., 0., 2., 0., 0., 2., 0., 2.}};
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double poly_vgl[5][size_max] __attribute__((aligned(64)));
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#ifdef HAVE_OPENMP
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#pragma omp for
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#endif
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@ -6616,6 +6600,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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for (int64_t iprim = 0 ; iprim < nidx ; ++iprim) {
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exp_mat[iprim][0] = exp(-ar2[iprim]);
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}
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for (int64_t iprim = 0 ; iprim < nidx ; ++iprim) {
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double f = qmckl_mat(expo_per_nucleus, iprim, inucl) * exp_mat[iprim][0];
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f = -f-f;
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@ -6628,21 +6613,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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/* --- */
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switch (8) {
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case(5):
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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for (int j=0 ; j<5 ; ++j) {
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ce_mat[i][j] = 0.;
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}
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for (int k=0 ; k<nidx; ++k) {
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const double cm = coef_mat[inucl][i][k];
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for (int j=0 ; j<5 ; ++j) {
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ce_mat[i][j] += cm * exp_mat[k][j];
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}
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}
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}
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break;
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case(8):
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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@ -6664,6 +6634,21 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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}
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break;
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case(5):
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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for (int j=0 ; j<5 ; ++j) {
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ce_mat[i][j] = 0.;
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}
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for (int k=0 ; k<nidx; ++k) {
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const double cm = coef_mat[inucl][i][k];
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for (int j=0 ; j<5 ; ++j) {
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ce_mat[i][j] += cm * exp_mat[k][j];
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}
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}
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}
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break;
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case(512):
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for(int i=0; i<nucleus_shell_num[inucl]; ++i){
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__m512d cemat_avx512;
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@ -6778,14 +6763,14 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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poly_vgl_5 = &(poly_vgl[4][idx]);
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}
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switch (n) {
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case(1):
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case 1:
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ao_vgl_1[0] = s1 * f[0];
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ao_vgl_2[0] = s2 * f[0];
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ao_vgl_3[0] = s3 * f[0];
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ao_vgl_4[0] = s4 * f[0];
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ao_vgl_5[0] = s5;
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break;
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case (3):
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case 3:
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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@ -6800,7 +6785,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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poly_vgl_4[il] * s4 )) * f[il];
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}
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break;
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case(6):
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case 6:
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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@ -628,15 +628,8 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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rc = qmckl_provide_ao_basis_ao_value(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_value",
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NULL);
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}
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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if (ctx->mo_basis.mo_vgl_date == ctx->point.date) {
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// mo_vgl has been computed at this step: Just copy the data.
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@ -653,6 +646,14 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
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} else {
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rc = qmckl_provide_ao_basis_ao_value(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_value",
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NULL);
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}
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rc = qmckl_compute_mo_basis_mo_value(context,
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ctx->ao_basis.ao_num,
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ctx->mo_basis.mo_num,
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@ -664,6 +665,8 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
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}
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#+end_src
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#+CALL: write_provider_post( group="mo_basis", data="mo_value" )
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#+RESULTS:
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@ -727,8 +730,8 @@ integer function qmckl_compute_mo_basis_mo_value_doc_f(context, &
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do j=1,point_num
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mo_value(:,j) = 0.d0
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do k=1,ao_num
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if (ao_value(k,j) /= 0.d0) then
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c1 = ao_value(k,j)
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if (c1 /= 0.d0) then
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do i=1,mo_num
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mo_value(i,j) = mo_value(i,j) + coefficient_t(i,k) * c1
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end do
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@ -736,7 +739,7 @@ integer function qmckl_compute_mo_basis_mo_value_doc_f(context, &
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end do
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end do
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else ! dgemm
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else ! dgemm for checking
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LDA = size(coefficient_t,1)
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LDB = size(ao_value,1)
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@ -874,7 +877,7 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
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}
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}
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int64_t n;
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int64_t n=0;
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for (n=0 ; n < nidx-4 ; n+=4) {
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const double* restrict ck1 = coefficient_t + idx[n ]*mo_num;
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||||
@ -895,8 +898,7 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
|
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}
|
||||
}
|
||||
|
||||
const int64_t n0 = n < 0 ? 0 : n;
|
||||
for (int64_t m=n0 ; m < nidx ; m+=1) {
|
||||
for (int64_t m=n ; m < nidx ; m+=1) {
|
||||
const double* restrict ck = coefficient_t + idx[m]*mo_num;
|
||||
const double a1 = av1[m];
|
||||
|
||||
@ -1355,7 +1357,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
||||
}
|
||||
}
|
||||
|
||||
int64_t n;
|
||||
int64_t n=0;
|
||||
|
||||
for (n=0 ; n < nidx-4 ; n+=4) {
|
||||
const double* restrict ck1 = coefficient_t + idx[n ]*mo_num;
|
||||
@ -1400,8 +1402,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
||||
}
|
||||
}
|
||||
|
||||
const int64_t n0 = n < 0 ? 0 : n;
|
||||
for (int64_t m=n0 ; m < nidx ; m+=1) {
|
||||
for (int64_t m=n ; m < nidx ; m+=1) {
|
||||
const double* restrict ck = coefficient_t + idx[m]*mo_num;
|
||||
const double a1 = av1[m];
|
||||
const double a2 = av2[m];
|
||||
|
||||
Loading…
Reference in New Issue
Block a user