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https://github.com/TREX-CoE/qmckl.git
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Working on HPC version of AOs
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commit
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135
org/qmckl_ao.org
135
org/qmckl_ao.org
@ -268,7 +268,7 @@ end interface
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*** Data structure :noexport:
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#+begin_src c :comments org :tangle (eval h_private_type)
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#+begin_src c :comments org :tangle (eval h_private_type) :noweb yes
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typedef struct qmckl_ao_basis_struct {
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int64_t shell_num;
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int64_t prim_num;
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@ -299,6 +299,9 @@ typedef struct qmckl_ao_basis_struct {
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bool provided;
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bool ao_cartesian;
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char type;
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#ifdef HAVE_HPC
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<<HPC_struct>>
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#endif
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} qmckl_ao_basis_struct;
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#+end_src
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@ -770,14 +773,14 @@ qmckl_set_ao_basis_shell_prim_num (qmckl_context context,
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code
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qmckl_set_ao_basis_shell_prim_index (qmckl_context context,
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const int64_t* shell_prim_index,
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const int64_t size_max);
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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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qmckl_exit_code
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qmckl_set_ao_basis_shell_prim_index (qmckl_context context,
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@ -831,15 +834,15 @@ qmckl_set_ao_basis_shell_prim_index (qmckl_context context,
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<<post2>>
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code
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qmckl_set_ao_basis_shell_factor (qmckl_context context,
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const double* shell_factor,
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const int64_t size_max);
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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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qmckl_exit_code
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qmckl_set_ao_basis_shell_factor (qmckl_context context,
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@ -893,15 +896,15 @@ qmckl_set_ao_basis_shell_factor (qmckl_context context,
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<<post2>>
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code
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qmckl_set_ao_basis_exponent (qmckl_context context,
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const double* exponent,
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const int64_t size_max);
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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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qmckl_exit_code
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qmckl_set_ao_basis_exponent (qmckl_context context,
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@ -2485,7 +2488,6 @@ free(ao_factor_test);
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| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions |
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*** After initialization
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When the basis set is completely entered, extra data structures may be
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@ -2625,11 +2627,109 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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}
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}
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}
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/* TODO : sort the basis set here */
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return QMCKL_SUCCESS;
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rc = QMCKL_SUCCESS;
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#ifdef HAVE_HPC
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rc = qmckl_finalize_basis_hpc(context);
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#endif
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return rc;
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}
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#+end_src
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*** HPC-specific data structures
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For faster access, we provide 3D tensors for the shell information
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as:
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- $C_{psa}$ = =coef_per_nucleus (iprim, ishell, inucl)=
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- $\gamma_{pa}$ =expo_per_nucleus (iprim, inucl)=
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such that the computation of the radial parts can be vectorized.
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Exponents are sorted in increasing order to exit loops quickly,
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and only unique exponents are kept.
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The computation of the radial part is made as
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\[
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R_{sa} = \sum_p C_{psa} \gamma_{pa}
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\]
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which is a matrix-vector product.
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#+NAME:HPC_struct
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#+begin_src c :comments org :tangle (eval h_private_type) :exports none
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/* HPC specific data structures */
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qmckl_tensor coef_per_nucleus;
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qmckl_matrix expo_per_nucleus;
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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qmckl_exit_code qmckl_finalize_basis_hpc (qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_exit_code qmckl_finalize_basis_hpc (qmckl_context context)
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{
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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int64_t shell_max = 0;
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int64_t prim_max = 0;
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int64_t nucl_num = ctx->nucleus.num;
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for (int inucl=0 ; inucl < nucl_num ; ++inucl) {
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shell_max = ctx->ao_basis.nucleus_shell_num[inucl] > shell_max ?
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ctx->ao_basis.nucleus_shell_num[inucl] : shell_max;
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int64_t prim_num = 0;
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const int64_t ishell_start = ctx->ao_basis.nucleus_index[inucl];
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const int64_t ishell_end = ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl];
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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prim_num += ctx->ao_basis.shell_prim_num[ishell];
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}
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prim_max = prim_num > prim_max ?
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prim_num : prim_max;
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}
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int64_t size[3] = { prim_max, shell_max, nucl_num };
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ctx->ao_basis.coef_per_nucleus = qmckl_tensor_alloc( context, 3, size );
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ctx->ao_basis.coef_per_nucleus = qmckl_tensor_set(ctx->ao_basis.coef_per_nucleus, 0.);
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ctx->ao_basis.expo_per_nucleus = qmckl_matrix_alloc( context, prim_max, nucl_num );
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ctx->ao_basis.expo_per_nucleus = qmckl_matrix_set(ctx->ao_basis.expo_per_nucleus, 0.);
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double expo[prim_max];
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double coef[shell_max][prim_max];
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for (int inucl=0 ; inucl < nucl_num ; ++inucl) {
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memset(expo, 0, sizeof(expo));
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memset(coef, 0, sizeof(expo));
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int64_t idx = 0;
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const int64_t ishell_start = ctx->ao_basis.nucleus_index[inucl];
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const int64_t ishell_end = ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl];
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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const int64_t iprim_start = ctx->ao_basis.shell_prim_index[ishell];
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const int64_t iprim_end = ctx->ao_basis.shell_prim_index[ishell] + ctx->ao_basis.shell_prim_num[ishell];
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for (int64_t iprim = iprim_start ; iprim < iprim_end ; ++iprim) {
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expo[idx] = ctx->ao_basis.coefficient_normalized[iprim];
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coef[ishell - ishell_start][idx] = ctx->ao_basis.coefficient_normalized[iprim];
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idx += 1;
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}
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}
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for (int64_t i=0 ; i<prim_max ; ++i) {
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qmckl_mat( ctx->ao_basis.expo_per_nucleus, i, inucl ) = expo[i];
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}
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for (int64_t j=0 ; j<shell_max ; ++j) {
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for (int64_t i=0 ; i<prim_max ; ++i) {
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qmckl_ten3( ctx->ao_basis.coef_per_nucleus, i, j, inucl ) = coef[j][i];
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}
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}
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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@ -5477,6 +5577,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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poly_vgl_2 = &(poly_vgl[1][idx]);
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poly_vgl_3 = &(poly_vgl[2][idx]);
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poly_vgl_4 = &(poly_vgl[3][idx]);
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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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@ -5497,8 +5598,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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ao_vgl_4[il] = (poly_vgl_4[il] * s1 + poly_vgl_1[il] * s4) * f[il];
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ao_vgl_5[il] = (poly_vgl_1[il] * s5 +
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2.0*(poly_vgl_2[il] * s2 +
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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poly_vgl_3[il] * s3 +
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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(5):
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@ -5512,8 +5613,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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ao_vgl_4[il] = (poly_vgl_4[il] * s1 + poly_vgl_1[il] * s4) * f[il];
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ao_vgl_5[il] = (poly_vgl_1[il] * s5 +
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2.0*(poly_vgl_2[il] * s2 +
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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}
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break;
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default:
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@ -5525,7 +5626,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
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ao_vgl_3[il] = (poly_vgl_3[il] * s1 + poly_vgl_1[il] * s3) * f[il];
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ao_vgl_4[il] = (poly_vgl_4[il] * s1 + poly_vgl_1[il] * s4) * f[il];
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ao_vgl_5[il] = (poly_vgl_1[il] * s5 +
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ao_vgl_5[il] = (poly_vgl_5[il] * s1 + poly_vgl_1[il] * s5 +
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2.0*(poly_vgl_2[il] * s2 +
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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@ -523,13 +523,71 @@ double qmckl_ten5(qmckl_tensor t, int64_t i, int64_t j, int64_t k, int64_t l, in
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#define qmckl_vec(v, i) v.data[i]
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#define qmckl_mat(m, i, j) m.data[(i) + (j)*m.size[0]]
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#define qmckl_ten3(t, i, j, k) t.data[(i) + m.size[0]*((j) + size[1]*(k))]
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#define qmckl_ten4(t, i, j, k, l) t.data[(i) + m.size[0]*((j) + size[1]*((k) + size[2]*(l)))]
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#define qmckl_ten5(t, i, j, k, l, m) t.data[(i) + m.size[0]*((j) + size[1]*((k) + size[2]*((l) + size[3]*(m))))]
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#define qmckl_ten3(t, i, j, k) t.data[(i) + t.size[0]*((j) + t.size[1]*(k))]
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#define qmckl_ten4(t, i, j, k, l) t.data[(i) + t.size[0]*((j) + t.size[1]*((k) + t.size[2]*(l)))]
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#define qmckl_ten5(t, i, j, k, l, m) t.data[(i) + t.size[0]*((j) + t.size[1]*((k) + t.size[2]*((l) + t.size[3]*(m))))]
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#+end_src
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For example:
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** Set all elements
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*** Vector
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#+begin_src c :comments org :tangle (eval h_private_func)
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qmckl_vector
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qmckl_vector_set(qmckl_vector vector, double value);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_vector
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qmckl_vector_set(qmckl_vector vector, double value)
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{
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for (int64_t i=0 ; i<vector.size ; ++i) {
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qmckl_vec(vector, i) = value;
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}
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return vector;
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}
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#+end_src
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*** Matrix
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#+begin_src c :comments org :tangle (eval h_private_func)
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qmckl_matrix
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qmckl_matrix_set(qmckl_matrix matrix, double value);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_matrix
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qmckl_matrix_set(qmckl_matrix matrix, double value)
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{
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qmckl_vector vector = qmckl_vector_of_matrix(matrix);
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for (int64_t i=0 ; i<vector.size ; ++i) {
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qmckl_vec(vector, i) = value;
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}
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return qmckl_matrix_of_vector(vector, matrix.size[0], matrix.size[1]);
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}
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#+end_src
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*** Tensor
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#+begin_src c :comments org :tangle (eval h_private_func)
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qmckl_tensor
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qmckl_tensor_set(qmckl_tensor tensor, double value);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_tensor
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qmckl_tensor_set(qmckl_tensor tensor, double value)
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{
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qmckl_vector vector = qmckl_vector_of_tensor(tensor);
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for (int64_t i=0 ; i<vector.size ; ++i) {
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qmckl_vec(vector, i) = value;
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}
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return qmckl_tensor_of_vector(vector, tensor.order, tensor.size);
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}
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#+end_src
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** Copy to/from to ~double*~
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#+begin_src c :comments org :tangle (eval h_private_func)
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@ -707,8 +765,6 @@ qmckl_tensor_of_double(const qmckl_context context,
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}
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#+end_src
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** Tests :noexport:
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#+begin_src c :comments link :tangle (eval c_test) :exports none
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