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https://github.com/TREX-CoE/qmckl.git
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Added qmckl_mo_basis_select_mo
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parent
d5289057cd
commit
5666b52d92
165
org/qmckl_mo.org
165
org/qmckl_mo.org
@ -254,6 +254,15 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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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->mo_basis.coefficient_t != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient_t);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_finalize_mo_basis",
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NULL);
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}
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double);
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double* new_array = (double*) qmckl_malloc(context, mem_info);
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@ -266,15 +275,6 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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assert (ctx->mo_basis.coefficient != NULL);
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if (ctx->mo_basis.coefficient_t != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_finalize_mo_basis",
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NULL);
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}
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}
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for (int64_t i=0 ; i<ctx->ao_basis.ao_num ; ++i) {
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for (int64_t j=0 ; j<ctx->mo_basis.mo_num ; ++j) {
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new_array[i*ctx->mo_basis.mo_num + j] = ctx->mo_basis.coefficient[j*ctx->ao_basis.ao_num + i];
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@ -282,8 +282,23 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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}
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ctx->mo_basis.coefficient_t = new_array;
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qmckl_exit_code rc = QMCKL_SUCCESS;
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return rc;
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qmckl_exit_code rc;
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if (ctx->mo_basis.mo_vgl != NULL) {
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rc = qmckl_free(context, ctx->mo_basis.mo_vgl);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->mo_basis.mo_vgl = NULL;
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ctx->mo_basis.mo_vgl_date = 0;
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}
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if (ctx->mo_basis.mo_value != NULL) {
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rc = qmckl_free(context, ctx->mo_basis.mo_value);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->mo_basis.mo_value = NULL;
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ctx->mo_basis.mo_value_date = 0;
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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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@ -403,7 +418,6 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
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#+end_src
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*** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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@ -432,6 +446,105 @@ end interface
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#+end_src
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** Update
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Useless MOs can be removed, for instance virtual MOs in a single
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determinant calculation.
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To select a subset of MOs that will be kept, create an array of
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integers of size =mo_num=. If the integer is zero, the MO is dropped,
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otherwise it is kept.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_mo_basis_select_mo (const qmckl_context context,
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const int32_t* keep,
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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) :exports none
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bool qmckl_mo_basis_select_mo (const qmckl_context context,
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const int32_t* keep,
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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_select_mo",
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NULL);
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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 ( !(qmckl_mo_basis_provided(context)) ) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_select_mo",
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NULL);
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}
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if (keep == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_mo_basis_select_mo",
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"NULL pointer");
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}
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const int64_t mo_num = ctx->mo_basis.mo_num;
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const int64_t ao_num = ctx->ao_basis.ao_num;
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if (size_max < mo_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_select_mo",
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"Array too small: expected mo_num.");
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}
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int64_t mo_num_new = 0;
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for (int64_t i=0 ; i<mo_num ; ++i) {
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if (keep[i] != 0) ++mo_num_new;
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ao_num * mo_num_new * sizeof(double);
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double* restrict coefficient = (double*) qmckl_malloc(context, mem_info);
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int64_t k = 0;
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for (int64_t i=0 ; i<mo_num ; ++i) {
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if (keep[i] != 0) {
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memcpy(&(coefficient[k*ao_num]), &(ctx->mo_basis.coefficient[i*ao_num]), ao_num*sizeof(double));
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++k;
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}
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}
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->mo_basis.coefficient = coefficient;
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ctx->mo_basis.mo_num = mo_num_new;
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rc = qmckl_finalize_mo_basis(context);
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return rc;
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}
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#+end_src
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*** Fortran interface
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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_mo_basis_select_mo (context, &
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keep, 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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integer (c_int32_t) , intent(in) :: keep(size_max)
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integer (c_int64_t) , intent(in), value :: size_max
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end function qmckl_mo_basis_select_mo
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end interface
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#+end_src
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* Computation
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** Computation of MOs: values only
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@ -1605,7 +1718,7 @@ rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
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assert (rc == QMCKL_SUCCESS);
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/* Set up MO data */
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const int64_t mo_num = chbrclf_mo_num;
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int64_t mo_num = chbrclf_mo_num;
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rc = qmckl_set_mo_basis_mo_num(context, mo_num);
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assert (rc == QMCKL_SUCCESS);
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@ -1701,6 +1814,32 @@ printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[2][1][3]);
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printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[2][0][3]);
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printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[2][1][3]);
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printf("\n");
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/* Check selection of MOs */
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int32_t keep[mo_num];
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for (int i=0 ; i<mo_num ; ++i) {
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keep[i] = 0;
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}
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keep[2] = 1;
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keep[5] = 1;
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rc = qmckl_mo_basis_select_mo(context, &(keep[0]), mo_num);
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assert (rc == QMCKL_SUCCESS);
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rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
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printf(" mo_num: %ld\n", mo_num);
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assert(mo_num == 2);
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double mo_coefficient_new[mo_num][ao_num];
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rc = qmckl_get_mo_basis_coefficient (context, &(mo_coefficient_new[0][0]), mo_num*ao_num);
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for (int i=0 ; i<ao_num ; ++i) {
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assert(mo_coefficient_new[0][i] == mo_coefficient[i + ao_num*2]);
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assert(mo_coefficient_new[1][i] == mo_coefficient[i + ao_num*5]);
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}
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}
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#+end_src
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