diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index f921b92..9040693 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -135,7 +135,7 @@ int main() { The following arrays are stored in the context: - |------------------+------------------------------------------------+------------------------------------| + || Computed data: @@ -334,20 +334,20 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) { :END: #+NAME: qmckl_compute_kinetic_energy_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | - | ~int64_t~ | ~det_num_beta~ | in | Number of determinants | - | ~int64_t~ | ~alpha_num~ | in | Number of electrons | - | ~int64_t~ | ~beta_num~ | in | Number of electrons | - | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons | - | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons | - | ~int64_t~ | ~mo_num~ | in | Number of MOs | - | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | + | ~qmckl_context~ | ~context~ | in | Global state | + | ~int64_t~ | ~walk_num~ | in | Number of walkers | + | ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | + | ~int64_t~ | ~det_num_beta~ | in | Number of determinants | + | ~int64_t~ | ~alpha_num~ | in | Number of electrons | + | ~int64_t~ | ~beta_num~ | in | Number of electrons | + | ~int64_t~ | ~elec_num~ | in | Number of electrons | + | ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons | + | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons | + | ~int64_t~ | ~mo_num~ | in | Number of MOs | + | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det | - | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | - | ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy | + | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | + | ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_kinetic_energy_f(context, walk_num, & @@ -663,7 +663,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) { | ~double~ | ~ee_pot[walk_num]~ | in | ee potential | | ~double~ | ~en_pot[walk_num]~ | in | en potential | | ~double~ | ~repulsion~ | in | en potential | - | ~double~ | ~e_pot[walk_num]~ | out | Potential energy | + | ~double~ | ~e_pot[walk_num]~ | out | Potential energy | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_potential_energy_f(context, walk_num, & @@ -748,6 +748,228 @@ end function qmckl_compute_potential_energy_f end function qmckl_compute_potential_energy #+end_src +*** Test +** Local energy + :PROPERTIES: + :Name: qmckl_compute_local_energy + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + +*** Get + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_exit_code rc; + + if(!qmckl_electron_provided(context)) return QMCKL_NOT_PROVIDED; + + if(!qmckl_nucleus_provided(context)) return QMCKL_NOT_PROVIDED; + + rc = qmckl_provide_ao_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + + rc = qmckl_provide_mo_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + + rc = qmckl_provide_local_energy(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + size_t sze = ctx->electron.walk_num * sizeof(double); + memcpy(local_energy, ctx->local_energy.e_kin, sze); + + return QMCKL_SUCCESS; +} + #+end_src + +*** Provide + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_provide_local_energy(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + if(!(ctx->nucleus.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_electron", + NULL); + } + + if(!(ctx->electron.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_electron", + NULL); + } + + if (!ctx->ao_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_basis", + NULL); + } + + if (!ctx->mo_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_mo_basis", + NULL); + } + + if (!ctx->det.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_mo_basis", + NULL); + } + + /* Compute if necessary */ + if (ctx->electron.coord_new_date > ctx->local_energy.e_kin_date) { + + /* Allocate array */ + if (ctx->local_energy.e_kin == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->electron.walk_num * sizeof(double); + double* e_kin = (double*) qmckl_malloc(context, mem_info); + + if (e_kin == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_e_kin", + NULL); + } + ctx->local_energy.e_kin = e_kin; + } + + qmckl_exit_code rc; + if (ctx->det.type == 'G') { + rc = qmckl_compute_local_energy(context, + ctx->det.walk_num, + ctx->local_energy.e_kin, + ctx->local_energy.e_pot, + ctx->local_energy.e_local); + } else { + return qmckl_failwith( context, + QMCKL_FAILURE, + "compute_local_energy", + "Not yet implemented"); + } + if (rc != QMCKL_SUCCESS) { + return rc; + } + + ctx->local_energy.e_kin_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +*** Compute local enregy + :PROPERTIES: + :Name: qmckl_compute_local_energy + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_compute_local_energy_args + | ~qmckl_context~ | ~context~ | in | Global state | + | ~int64_t~ | ~walk_num~ | in | Number of walkers | + | ~double~ | ~e_kin[walk_num]~ | in | e kinetic | + | ~double~ | ~e_pot[walk_num]~ | in | e potential | + | ~double~ | ~e_local[walk_num]~ | out | local energy | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_local_energy_f(context, walk_num, & + e_kin, e_pot, e_local) & + result(info) + use qmckl + implicit none + integer(qmckl_context) , intent(in) :: context + integer*8, intent(in) :: walk_num + double precision, intent(in) :: e_kin(walk_num) + double precision, intent(in) :: e_pot(walk_num) + double precision, intent(inout) :: e_local(walk_num) + integer*8 :: idet, iwalk, ielec, mo_id, imo + + info = QMCKL_SUCCESS + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (walk_num <= 0) then + info = QMCKL_INVALID_ARG_2 + return + endif + + do iwalk = 1, walk_num + e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk) + end do + +end function qmckl_compute_local_energy_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_local_energy ( + const qmckl_context context, + const int64_t walk_num, + const double* e_kin, + const double* e_pot, + double* const e_local ); + #+end_src + + #+CALL: generate_c_interface(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_local_energy & + (context, walk_num, e_kin, e_pot, e_local) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: e_kin(walk_num) + real (c_double ) , intent(in) :: e_pot(walk_num) + real (c_double ) , intent(out) :: e_local(walk_num) + + integer(c_int32_t), external :: qmckl_compute_local_energy_f + info = qmckl_compute_local_energy_f & + (context, walk_num, e_kin, e_pot, e_local) + + end function qmckl_compute_local_energy + #+end_src + *** Test * End of files :noexport: