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Possibility to compute only values
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org/qmckl_ao.org
1025
org/qmckl_ao.org
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Load Diff
508
org/qmckl_mo.org
508
org/qmckl_mo.org
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@ -92,10 +92,12 @@ int main() {
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Computed data:
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|---------------+--------------------------+-------------------------------------------------------------------------------------|
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| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
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| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
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|---------------+--------------------------+-------------------------------------------------------------------------------------|
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|-----------------+--------------------------+-------------------------------------------------------------------------------------|
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| ~mo_value~ | ~[point_num][mo_num]~ | Value of the MOs at point positions |
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| ~mo_value_date~ | ~uint64_t~ | Late modification date of the value of the MOs at point positions |
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| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
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| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
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|-----------------+--------------------------+-------------------------------------------------------------------------------------|
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** Data structure
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@ -106,7 +108,9 @@ typedef struct qmckl_mo_basis_struct {
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double * restrict coefficient_t;
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double * restrict mo_vgl;
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double * restrict mo_value;
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uint64_t mo_vgl_date;
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uint64_t mo_value_date;
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int32_t uninitialized;
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bool provided;
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@ -418,7 +422,464 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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* Computation
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** Computation of MOs
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** Computation of MOs: values only
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code
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qmckl_get_mo_basis_mo_value(qmckl_context context,
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double* const mo_value,
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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_get_mo_basis_mo_value(qmckl_context context,
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double* const mo_value,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_ao_value(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_mo_value(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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const int64_t sze = ctx->point.num * ctx->mo_basis.mo_num;
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if (size_max < sze) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_mo_value",
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"input array too small");
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}
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memcpy(mo_value, ctx->mo_basis.mo_value, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_value (context, &
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mo_value, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: mo_value(*)
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integer (c_int64_t) , intent(in) , value :: size_max
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end function qmckl_get_mo_basis_mo_value
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end interface
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#+end_src
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Uses the given array to compute the values.
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code
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qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
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double* const mo_value,
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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_get_mo_basis_mo_value_inplace (qmckl_context context,
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double* const mo_value,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_mo_value",
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NULL);
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}
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qmckl_exit_code rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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const int64_t sze = ctx->mo_basis.mo_num * ctx->point.num;
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if (size_max < sze) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_mo_value",
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"input array too small");
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}
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rc = qmckl_context_touch(context);
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if (rc != QMCKL_SUCCESS) return rc;
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double* old_array = ctx->mo_basis.mo_value;
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ctx->mo_basis.mo_value = mo_value;
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rc = qmckl_provide_mo_value(context);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->mo_basis.mo_value = old_array;
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_value_inplace (context, &
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mo_value, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: mo_value(*)
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integer (c_int64_t) , intent(in) , value :: size_max
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end function qmckl_get_mo_basis_mo_value_inplace
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end interface
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#+end_src
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*** Provide
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_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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qmckl_exit_code qmckl_provide_mo_value(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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if (!ctx->ao_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_basis",
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NULL);
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}
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rc = qmckl_provide_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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if (!ctx->mo_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_mo_basis",
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NULL);
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}
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/* Compute if necessary */
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if (ctx->point.date > ctx->mo_basis.mo_value_date) {
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/* Allocate array */
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if (ctx->mo_basis.mo_value == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->point.num * ctx->mo_basis.mo_num * sizeof(double);
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double* mo_value = (double*) qmckl_malloc(context, mem_info);
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if (mo_value == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_mo_basis_mo_value",
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NULL);
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}
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ctx->mo_basis.mo_value = mo_value;
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}
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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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double * v = &(ctx->mo_basis.mo_value[0]);
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double * vgl = &(ctx->mo_basis.mo_vgl[0]);
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for (int i=0 ; i<ctx->point.num ; ++i) {
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for (int k=0 ; k<ctx->mo_basis.mo_num ; ++k) {
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v[k] = vgl[k];
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}
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v += ctx->mo_basis.mo_num;
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vgl += ctx->mo_basis.mo_num * 5;
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}
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} else {
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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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ctx->point.num,
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ctx->mo_basis.coefficient_t,
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ctx->ao_basis.ao_value,
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ctx->mo_basis.mo_value);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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ctx->mo_basis.mo_value_date = ctx->date;
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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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*** Compute
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:PROPERTIES:
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:Name: qmckl_compute_mo_basis_mo_value
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_mo_basis_mo_value_args
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| Variable | Type | In/Out | Description |
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|---------------------+-----------------------------+--------+-------------------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~ao_num~ | ~int64_t~ | in | Number of AOs |
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| ~mo_num~ | ~int64_t~ | in | Number of MOs |
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| ~point_num~ | ~int64_t~ | in | Number of points |
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| ~coef_normalized_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
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| ~ao_value~ | ~double[point_num][ao_num]~ | in | Value of the AOs |
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| ~mo_value~ | ~double[point_num][mo_num]~ | out | Value of the MOs |
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The matrix of AO values is very sparse, so we use a sparse-dense
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matrix multiplication instead of a dgemm, as exposed in
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https://dx.doi.org/10.1007/978-3-642-38718-0_14.
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_mo_basis_mo_value_doc_f(context, &
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ao_num, mo_num, point_num, &
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coef_normalized_t, ao_value, mo_value) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: ao_num, mo_num
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integer*8 , intent(in) :: point_num
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double precision , intent(in) :: ao_value(ao_num,point_num)
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double precision , intent(in) :: coef_normalized_t(mo_num,ao_num)
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double precision , intent(out) :: mo_value(mo_num,point_num)
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integer*8 :: i,j,k
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double precision :: c1, c2, c3, c4, c5
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integer*8 :: LDA, LDB, LDC
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info = QMCKL_SUCCESS
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if (.True.) then ! fast algorithm
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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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do i=1,mo_num
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mo_value(i,j) = mo_value(i,j) + coef_normalized_t(i,k) * c1
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end do
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end if
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end do
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end do
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else ! dgemm
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LDA = size(coef_normalized_t,1)
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LDB = size(ao_value,1)
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LDC = size(mo_value,1)
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info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &
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coef_normalized_t, LDA, ao_value, LDB, &
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0.d0, mo_value, LDC)
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end if
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end function qmckl_compute_mo_basis_mo_value_doc_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_value (
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const qmckl_context context,
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_value,
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double* const mo_value );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_mo_basis_mo_value_doc (
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const qmckl_context context,
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_value,
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double* const mo_value );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_mo_basis_mo_value_doc &
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(context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: ao_num
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integer (c_int64_t) , intent(in) , value :: mo_num
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integer (c_int64_t) , intent(in) , value :: point_num
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real (c_double ) , intent(in) :: coef_normalized_t(ao_num,mo_num)
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real (c_double ) , intent(in) :: ao_value(ao_num,point_num)
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real (c_double ) , intent(out) :: mo_value(mo_num,point_num)
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integer(c_int32_t), external :: qmckl_compute_mo_basis_mo_value_doc_f
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info = qmckl_compute_mo_basis_mo_value_doc_f &
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(context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value)
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end function qmckl_compute_mo_basis_mo_value_doc
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_value (const qmckl_context context,
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_value,
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double* const mo_value )
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{
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#ifdef HAVE_HPC
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return qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
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#else
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return qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
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#endif
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}
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#+end_src
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_value,
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double* const mo_value );
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#endif
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
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const int64_t ao_num,
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const int64_t mo_num,
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const int64_t point_num,
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const double* restrict coef_normalized_t,
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const double* restrict ao_value,
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||||
double* restrict const mo_value )
|
||||
{
|
||||
assert (context != QMCKL_NULL_CONTEXT);
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp parallel for
|
||||
#endif
|
||||
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
|
||||
double* restrict const vgl1 = &(mo_value[ipoint*mo_num]);
|
||||
const double* restrict avgl1 = &(ao_value[ipoint*ao_num]);
|
||||
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] = 0.;
|
||||
}
|
||||
|
||||
int64_t nidx=0;
|
||||
int64_t idx[ao_num];
|
||||
double av1[ao_num];
|
||||
for (int64_t k=0 ; k<ao_num ; ++k) {
|
||||
if (avgl1[k] != 0.) {
|
||||
idx[nidx] = k;
|
||||
av1[nidx] = avgl1[k];
|
||||
++nidx;
|
||||
}
|
||||
}
|
||||
|
||||
int64_t n;
|
||||
|
||||
for (n=0 ; n < nidx-4 ; n+=4) {
|
||||
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
|
||||
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
|
||||
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;
|
||||
const double* restrict ck4 = coef_normalized_t + idx[n+3]*mo_num;
|
||||
|
||||
const double a11 = av1[n ];
|
||||
const double a21 = av1[n+1];
|
||||
const double a31 = av1[n+2];
|
||||
const double a41 = av1[n+3];
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
#endif
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||
}
|
||||
}
|
||||
|
||||
const int64_t n0 = n < 0 ? 0 : n;
|
||||
for (int64_t m=n0 ; m < nidx ; m+=1) {
|
||||
const double* restrict ck = coef_normalized_t + idx[m]*mo_num;
|
||||
const double a1 = av1[m];
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
#endif
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += ck[i] * a1;
|
||||
}
|
||||
}
|
||||
}
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
** Computation of MOs: values, gradient, Laplacian
|
||||
|
||||
*** Get
|
||||
|
||||
|
|
@ -774,7 +1235,6 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
|
|||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
*** HPC version
|
||||
|
||||
|
||||
|
|
@ -918,9 +1378,9 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||
#endif
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
** Test
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
#+begin_src python :results output :exports none
|
||||
import numpy as np
|
||||
|
||||
def f(a,x,y):
|
||||
|
|
@ -980,9 +1440,9 @@ print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2))
|
|||
print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3))
|
||||
print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
|
||||
|
||||
#+end_src
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
{
|
||||
#define walk_num chbrclf_walk_num
|
||||
#define elec_num chbrclf_elec_num
|
||||
|
|
@ -1107,10 +1567,36 @@ assert (rc == QMCKL_SUCCESS);
|
|||
|
||||
assert(qmckl_mo_basis_provided(context));
|
||||
|
||||
rc = qmckl_context_touch(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
double mo_value[walk_num*elec_num][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_value(context, &(mo_value[0][0]), walk_num*elec_num*chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), walk_num*elec_num*5*chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
for (int i=0 ; i< walk_num*elec_num; ++i) {
|
||||
for (int k=0 ; k< chbrclf_mo_num ; ++k) {
|
||||
assert(fabs(mo_vgl[i][0][k] - mo_value[i][k]) < 1.e-12) ;
|
||||
}
|
||||
}
|
||||
|
||||
rc = qmckl_context_touch(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_mo_basis_mo_value(context, &(mo_value[0][0]), walk_num*elec_num*chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
for (int i=0 ; i< walk_num*elec_num; ++i) {
|
||||
for (int k=0 ; k< chbrclf_mo_num ; ++k) {
|
||||
assert(fabs(mo_vgl[i][0][k] - mo_value[i][k]) < 1.e-12) ;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// Test overlap of MO
|
||||
//double point_x[10];
|
||||
//double point_y[10];
|
||||
|
|
@ -1168,7 +1654,7 @@ printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[2][1][3]);
|
|||
printf("\n");
|
||||
}
|
||||
|
||||
#+end_src
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user