fix for atom index

electronic-structure · Jul 18, 2023 · ab6bd38 · ab6bd38
1 parent 5d618a8
commit ab6bd38
Showing 1 changed file with 36 additions and 2 deletions.
diff --git a/src/hamiltonian/hamiltonian_k.cpp b/src/hamiltonian/hamiltonian_k.cpp
@@ -890,7 +890,7 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  #pragma omp parallel for
  for (auto it: spl_atoms) {
  int tid = omp_get_thread_num();
- int ia = it.li;
+ int ia = it.i;
  auto& atom = ctx.unit_cell().atom(ia);
  auto& type = atom.type();
  int naw = type.mt_aw_basis_size();
@@ -1240,6 +1240,13 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  ctx.spla_context());
  gflops += ngop * num_mt_aw * b__.size() * ngv;
 
+ if (pcs) {
+ auto cs = alm_phi.checksum(num_mt_aw, b__.size());
+ if (comm.rank() == 0) {
+ utils::print_checksum("alm_phi", cs, RTE_OUT(std::cout));
+ }
+ }
+
  if (ophi__) {
  /* add APW-APW contribution to ophi */
  spla::pgemm_sbs(ngv, b__.size(), num_mt_aw, one,
@@ -1272,12 +1279,27 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  auto mg1 = alm_phi_slab.memory_guard(mem, wf::copy_to::device);
  auto mg2 = halm_phi_slab.memory_guard(mem, wf::copy_to::host);
  appy_hmt_apw_apw(atom_begin, alm_phi_slab, halm_phi_slab);
+
+ if (pcs) {
+ auto cs1 = alm_phi_slab.checksum_mt(sddk::memory_t::host, wf::spin_index(0), b__);
+ auto cs2 = halm_phi_slab.checksum_mt(sddk::memory_t::host, wf::spin_index(0), b__);
+ if (comm.rank() == 0) {
+ utils::print_checksum("alm_phi_slab", cs1, RTE_OUT(std::cout));
+ utils::print_checksum("halm_phi_slab", cs2, RTE_OUT(std::cout));
+ }
+ }
  }
 
  {
  auto layout_in = halm_phi_slab.grid_layout_mt(wf::spin_index(0), wf::band_range(0, b__.size()));
  auto layout_out = halm_phi.grid_layout();
  costa::transform(layout_in, layout_out, 'N', one, zero, comm.native());
+ if (pcs) {
+ auto cs = halm_phi.checksum(num_mt_aw, b__.size());
+ if (comm.rank() == 0) {
+ utils::print_checksum("halm_phi", cs, RTE_OUT(std::cout));
+ }
+ }
  }
 
  /* APW-APW contribution to hphi */
@@ -1287,6 +1309,12 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  hphi__->at(mem, 0, wf::spin_index(0), wf::band_index(b__.begin())), hphi__->ld(),
  ctx.spla_context());
  gflops += ngop * ngv * b__.size() * num_mt_aw;
+ if (pcs) {
+ auto cs = hphi__->checksum_pw(mem, wf::spin_index(0), b__);
+ if (comm.rank() == 0) {
+ utils::print_checksum("hphi_apw#1", cs, RTE_OUT(std::cout));
+ }
+ }
  }
  time += utils::time_interval(t0);
  }
@@ -1301,6 +1329,12 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  offset_aw_global, 0, h_apw_lo_phi_lo.spla_distribution(), one,
  hphi__->at(mem, 0, wf::spin_index(0), wf::band_index(b__.begin())), hphi__->ld(),
  ctx.spla_context());
+ if (pcs) {
+ auto cs = hphi__->checksum_pw(mem, wf::spin_index(0), b__);
+ if (comm.rank() == 0) {
+ utils::print_checksum("hphi_apw#2", cs, RTE_OUT(std::cout));
+ }
+ }
  gflops += ngop * ngv * b__.size() * num_mt_aw;
  }
  if (ophi__) {
@@ -1321,7 +1355,7 @@ Hamiltonian_k<T>::apply_fv_h_o(bool apw_only__, bool phi_is_lo__, wf::band_range
  if (hphi__) {
  auto cs = hphi__->checksum_pw(mem, wf::spin_index(0), b__);
  if (comm.rank() == 0) {
- utils::print_checksum("hphi_apw", cs, RTE_OUT(std::cout));
+ utils::print_checksum("hphi_apw#3", cs, RTE_OUT(std::cout));
  }
  }
  if (ophi__) {