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https://github.com/TREX-CoE/qmckl.git
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Added local energy. #41
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v1j4y
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131e510291
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@ -135,7 +135,7 @@ int main() {
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The following arrays are stored in the context:
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|------------------+------------------------------------------------+------------------------------------|
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Computed data:
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@ -334,20 +334,20 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
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:END:
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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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| ~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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| ~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~ | ~e_kin[walk_num]~ | out | Kinetic energy |
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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~ | ~e_kin[walk_num]~ | 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_kinetic_energy_f(context, walk_num, &
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@ -663,7 +663,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
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| ~double~ | ~ee_pot[walk_num]~ | in | ee potential |
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| ~double~ | ~en_pot[walk_num]~ | in | en potential |
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| ~double~ | ~repulsion~ | in | en potential |
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| ~double~ | ~e_pot[walk_num]~ | out | Potential energy |
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| ~double~ | ~e_pot[walk_num]~ | out | Potential energy |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_potential_energy_f(context, walk_num, &
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@ -748,6 +748,228 @@ end function qmckl_compute_potential_energy_f
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end function qmckl_compute_potential_energy
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#+end_src
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*** Test
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** Local energy
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:PROPERTIES:
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:Name: qmckl_compute_local_energy
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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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*** 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_local_energy(qmckl_context context, double* const local_energy);
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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_local_energy(qmckl_context context, double * const local_energy) {
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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_local_energy(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 * sizeof(double);
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memcpy(local_energy, ctx->local_energy.e_kin, 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_local_energy(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_local_energy(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.e_kin_date) {
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/* Allocate array */
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if (ctx->local_energy.e_kin == 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 * sizeof(double);
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double* e_kin = (double*) qmckl_malloc(context, mem_info);
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if (e_kin == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_e_kin",
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NULL);
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}
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ctx->local_energy.e_kin = e_kin;
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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_local_energy(context,
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ctx->det.walk_num,
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ctx->local_energy.e_kin,
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ctx->local_energy.e_pot,
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ctx->local_energy.e_local);
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} else {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"compute_local_energy",
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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.e_kin_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 local enregy
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:PROPERTIES:
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:Name: qmckl_compute_local_energy
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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_local_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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| ~double~ | ~e_kin[walk_num]~ | in | e kinetic |
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| ~double~ | ~e_pot[walk_num]~ | in | e potential |
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| ~double~ | ~e_local[walk_num]~ | out | local energy |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_local_energy_f(context, walk_num, &
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e_kin, e_pot, e_local) &
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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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double precision, intent(in) :: e_kin(walk_num)
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double precision, intent(in) :: e_pot(walk_num)
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double precision, intent(inout) :: e_local(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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do iwalk = 1, walk_num
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e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk)
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end do
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end function qmckl_compute_local_energy_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy"))
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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_local_energy (
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const qmckl_context context,
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const int64_t walk_num,
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const double* e_kin,
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const double* e_pot,
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double* const e_local );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy"))
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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_local_energy &
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(context, walk_num, e_kin, e_pot, e_local) &
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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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real (c_double ) , intent(in) :: e_kin(walk_num)
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real (c_double ) , intent(in) :: e_pot(walk_num)
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real (c_double ) , intent(out) :: e_local(walk_num)
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integer(c_int32_t), external :: qmckl_compute_local_energy_f
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info = qmckl_compute_local_energy_f &
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(context, walk_num, e_kin, e_pot, e_local)
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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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* End of files :noexport:
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