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https://github.com/TREX-CoE/qmckl.git
synced 2024-12-23 04:44:03 +01:00
Implemented drift vector. #41
This commit is contained in:
v1j4y
parent
edc6e0a4f6
commit
7c58d89626
@ -346,7 +346,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_compute_kinetic_energy_args
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#+NAME: qmckl_compute_kinetic_energy_args
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
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@ -1011,6 +1011,348 @@ end function qmckl_compute_local_energy_f
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end function qmckl_compute_local_energy
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#+end_src
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*** Test
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** Drift vector
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:PROPERTIES:
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:Name: qmckl_compute_drift_vector
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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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The local energy is the sum of kinetic and potential energies.
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\[
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E_L = KE + PE
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\]
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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 qmckl_get_drift_vector(qmckl_context context, double* const drift_vector);
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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_get_drift_vector(qmckl_context context, double * const drift_vector) {
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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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if(!qmckl_electron_provided(context)) return QMCKL_NOT_PROVIDED;
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if(!qmckl_nucleus_provided(context)) return QMCKL_NOT_PROVIDED;
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rc = qmckl_provide_ao_vgl(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_mo_vgl(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_drift_vector(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = ctx->electron.walk_num * 3 * sizeof(double);
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memcpy(drift_vector, ctx->local_energy.r_drift, sze);
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return QMCKL_SUCCESS;
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}
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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_drift_vector(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_drift_vector(qmckl_context context) {
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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* const) context;
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assert (ctx != NULL);
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if(!(ctx->nucleus.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_electron",
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NULL);
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}
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if(!(ctx->electron.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_electron",
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NULL);
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}
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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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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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if (!ctx->det.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->electron.coord_new_date > ctx->local_energy.r_drift_date) {
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/* Allocate array */
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if (ctx->local_energy.r_drift == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->electron.walk_num * 3 * sizeof(double);
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double* r_drift = (double*) qmckl_malloc(context, mem_info);
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if (r_drift == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_r_drift",
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NULL);
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}
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ctx->local_energy.r_drift = r_drift;
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}
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qmckl_exit_code rc;
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if (ctx->det.type == 'G') {
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rc = qmckl_compute_drift_vector(context,
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ctx->det.walk_num,
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ctx->det.det_num_alpha,
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ctx->det.det_num_beta,
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ctx->electron.up_num,
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ctx->electron.down_num,
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ctx->electron.num,
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ctx->det.mo_index_alpha,
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ctx->det.mo_index_beta,
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ctx->mo_basis.mo_num,
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ctx->mo_basis.mo_vgl,
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ctx->det.det_adj_matrix_alpha,
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ctx->det.det_adj_matrix_beta,
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ctx->local_energy.r_drift);
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} else {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"compute_drift_vector",
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"Not yet implemented");
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}
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->local_energy.r_drift_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 drift vector
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:PROPERTIES:
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:Name: qmckl_compute_drift_vector
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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_compute_drift_vector_args
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
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| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
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| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
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| ~int64_t~ | ~beta_num~ | in | Number of electrons |
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| ~int64_t~ | ~elec_num~ | in | Number of electrons |
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| ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons |
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| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
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| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
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| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
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| ~double~ | ~r_drift[walk_num][3]~ | out | Kinetic energy |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_drift_vector_f(context, walk_num, &
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det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
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mo_num, mo_vgl, det_adj_matrix_alpha, det_adj_matrix_beta, r_drift) &
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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) :: walk_num
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integer*8, intent(in) :: det_num_alpha
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integer*8, intent(in) :: det_num_beta
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integer*8, intent(in) :: alpha_num
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integer*8, intent(in) :: beta_num
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integer*8, intent(in) :: elec_num
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integer*8, intent(in) :: mo_num
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integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
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integer*8, intent(in) :: mo_index_beta(beta_num, walk_num, det_num_beta)
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double precision, intent(in) :: mo_vgl(mo_num, elec_num, walk_num, 5)
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double precision, intent(in) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
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double precision, intent(in) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
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double precision, intent(inout) :: r_drift(3,walk_num)
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integer*8 :: idet, iwalk, ielec, mo_id, imo
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (walk_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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if (alpha_num <= 0) then
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info = QMCKL_INVALID_ARG_3
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return
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endif
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if (beta_num < 0) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (elec_num <= 0) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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r_drift = 0.0d0
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do idet = 1, det_num_alpha
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do iwalk = 1, walk_num
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! Alpha part
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do imo = 1, alpha_num
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do ielec = 1, alpha_num
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mo_id = mo_index_alpha(ielec, iwalk, idet)
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r_drift(1,iwalk) = r_drift(1,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, ielec, iwalk, 2)
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r_drift(2,iwalk) = r_drift(2,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, ielec, iwalk, 3)
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r_drift(3,iwalk) = r_drift(3,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, ielec, iwalk, 4)
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end do
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end do
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! Beta part
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do imo = 1, beta_num
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do ielec = 1, beta_num
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mo_id = mo_index_beta(ielec, iwalk, idet)
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r_drift(1,iwalk) = r_drift(1,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, alpha_num + ielec, iwalk, 2)
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r_drift(2,iwalk) = r_drift(2,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, alpha_num + ielec, iwalk, 3)
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r_drift(3,iwalk) = r_drift(3,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * &
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mo_vgl(mo_id, alpha_num + ielec, iwalk, 4)
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end do
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end do
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end do
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end do
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end function qmckl_compute_drift_vector_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector"))
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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_drift_vector (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t det_num_alpha,
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const int64_t det_num_beta,
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const int64_t alpha_num,
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const int64_t beta_num,
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const int64_t elec_num,
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const int64_t* mo_index_alpha,
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const int64_t* mo_index_beta,
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const int64_t mo_num,
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const double* mo_vgl,
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const double* det_adj_matrix_alpha,
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const double* det_adj_matrix_beta,
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double* const r_drift );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector"))
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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_drift_vector &
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(context, &
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walk_num, &
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det_num_alpha, &
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det_num_beta, &
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alpha_num, &
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beta_num, &
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elec_num, &
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mo_index_alpha, &
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mo_index_beta, &
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mo_num, &
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mo_vgl, &
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det_adj_matrix_alpha, &
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det_adj_matrix_beta, &
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r_drift) &
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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 :: walk_num
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integer (c_int64_t) , intent(in) , value :: det_num_alpha
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integer (c_int64_t) , intent(in) , value :: det_num_beta
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integer (c_int64_t) , intent(in) , value :: alpha_num
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integer (c_int64_t) , intent(in) , value :: beta_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) :: mo_index_alpha(alpha_num,walk_num,det_num_alpha)
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integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
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integer (c_int64_t) , intent(in) , value :: mo_num
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real (c_double ) , intent(in) :: mo_vgl(mo_num,elec_num,walk_num,5)
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real (c_double ) , intent(in) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
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real (c_double ) , intent(in) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
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real (c_double ) , intent(out) :: r_drift(3,walk_num)
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integer(c_int32_t), external :: qmckl_compute_drift_vector_f
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info = qmckl_compute_drift_vector_f &
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(context, &
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walk_num, &
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det_num_alpha, &
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det_num_beta, &
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alpha_num, &
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beta_num, &
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elec_num, &
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mo_index_alpha, &
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mo_index_beta, &
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mo_num, &
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mo_vgl, &
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det_adj_matrix_alpha, &
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det_adj_matrix_beta, &
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r_drift)
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end function qmckl_compute_drift_vector
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#+end_src
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*** Test
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* End of files :noexport:
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