Simplify JSON schema

src/band/band.hpp

@@ -104,7 +104,7 @@ class Band // TODO: Band class is lightweight and in principle can be converted
  }
  }
 
- if (ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = mtrx__.checksum(N__ - num_locked__, N__ - num_locked__);
  if (ctx_.comm_band().rank() == 0) {
  utils::print_checksum("subspace_mtrx_old", cs, RTE_OUT(std::cout));
@@ -136,7 +136,7 @@ class Band // TODO: Band class is lightweight and in principle can be converted
  }
  }
 
- if (ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  sddk::splindex_block_cyclic<> spl_row(N__ + n__ - num_locked__,
  n_blocks(mtrx__.blacs_grid().num_ranks_row()), block_id(mtrx__.blacs_grid().rank_row()),
  mtrx__.bs_row());

src/beta_projectors/beta_projectors.hpp

@@ -85,7 +85,7 @@ class Beta_projectors : public Beta_projectors_base<T>
  }
  }
 
- if (this->ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto c1 = this->pw_coeffs_t_.checksum();
  comm.allreduce(&c1, 1);
  if (comm.rank() == 0) {

src/context/config.hpp

@@ -241,9 +241,9 @@ class config_t
  }
  /// Scaling parameters of the iterative solver tolerance.
  /**
- First number is the scaling of density RMS, that gives the estimate of the new
- tolerance. Second number is the scaling of the old tolerance. New tolerance is then the minimum
- between the two. This is how it is done in the code:
+ First number is the scaling of density RMS, that gives the estimate of the new 
+ tolerance. Second number is the scaling of the old tolerance. New tolerance is then the minimum 
+ between the two. This is how it is done in the code: 
  \code{.cpp}
  double old_tol = ctx_.iterative_solver_tolerance();
  // estimate new tolerance of iterative solver
@@ -799,42 +799,6 @@ class config_t
  }
  dict_["/control/num_bands_to_print"_json_pointer] = num_bands_to_print__;
  }
- /// If true then performance of some compute-intensive kernels will be printed to the standard output.
- inline auto print_performance() const
- {
- return dict_.at("/control/print_performance"_json_pointer).get<bool>();
- }
- inline void print_performance(bool print_performance__)
- {
- if (dict_.contains("locked")) {
- throw std::runtime_error(locked_msg);
- }
- dict_["/control/print_performance"_json_pointer] = print_performance__;
- }
- /// If true then memory usage will be printed to the standard output.
- inline auto print_memory_usage() const
- {
- return dict_.at("/control/print_memory_usage"_json_pointer).get<bool>();
- }
- inline void print_memory_usage(bool print_memory_usage__)
- {
- if (dict_.contains("locked")) {
- throw std::runtime_error(locked_msg);
- }
- dict_["/control/print_memory_usage"_json_pointer] = print_memory_usage__;
- }
- /// If true then the checksums of some arrays will be printed (useful during debug).
- inline auto print_checksum() const
- {
- return dict_.at("/control/print_checksum"_json_pointer).get<bool>();
- }
- inline void print_checksum(bool print_checksum__)
- {
- if (dict_.contains("locked")) {
- throw std::runtime_error(locked_msg);
- }
- dict_["/control/print_checksum"_json_pointer] = print_checksum__;
- }
  /// If true then the hash sums of some arrays will be printed.
  inline auto print_hash() const
  {
@@ -871,18 +835,6 @@ class config_t
  }
  dict_["/control/print_forces"_json_pointer] = print_forces__;
  }
- /// If true then the timer statistics is printed at the end of SCF run.
- inline auto print_timers() const
- {
- return dict_.at("/control/print_timers"_json_pointer).get<bool>();
- }
- inline void print_timers(bool print_timers__)
- {
- if (dict_.contains("locked")) {
- throw std::runtime_error(locked_msg);
- }
- dict_["/control/print_timers"_json_pointer] = print_timers__;
- }
  /// If true then the list of nearest neighbours for each atom is printed to the standard output.
  inline auto print_neighbors() const
  {
@@ -1498,15 +1450,18 @@ class config_t
  }
  dict_["/nlcg/tol"_json_pointer] = tol__;
  }
- /// nlcg processing unit
- inline auto processing_unit() const
+ /// NLCG processing unit
+ inline auto procssing_unit() const
+ {
+ return dict_.at("/nlcg/procssing_unit"_json_pointer).get<std::string>();
+ }
+ inline void procssing_unit(std::string procssing_unit__)
  {
- if (dict_.contains("/nlcg/processing_unit")) {
- return dict_.at("/nlcg/processing_unit"_json_pointer).get<std::string>();
+ if (dict_.contains("locked")) {
+ throw std::runtime_error(locked_msg);
  }
- return dict_.at("/control/processing_unit"_json_pointer).get<std::string>();
+ dict_["/nlcg/procssing_unit"_json_pointer] = procssing_unit__;
  }
-
  private:
  nlohmann::json& dict_;
  };

src/context/input_schema.json

@@ -382,21 +382,6 @@
  "default" : 10,
  "title" : "Number of eigen-values that are printed to the standard output."
  },
- "print_performance" : {
- "type" : "boolean",
- "default" : false,
- "title" : " If true then performance of some compute-intensive kernels will be printed to the standard output."
- },
- "print_memory_usage" : {
- "type" : "boolean",
- "default" : false,
- "title" : "If true then memory usage will be printed to the standard output."
- },
- "print_checksum" : {
- "type" : "boolean",
- "default" : false,
- "title" : "If true then the checksums of some arrays will be printed (useful during debug)."
- },
  "print_hash" : {
  "type" : "boolean",
  "default" : false,
@@ -412,11 +397,6 @@
  "default" : false,
  "title" : "If true then the atomic forces are printed at the end of SCF run."
  },
- "print_timers" : {
- "type" : "boolean",
- "default" : true,
- "title" : "If true then the timer statistics is printed at the end of SCF run."
- },
  "print_neighbors" : {
  "type" : "boolean",
  "default" : false,

src/context/simulation_context.cpp

@@ -482,11 +482,6 @@ Simulation_context::initialize()
  print_info(this->out());
  }
 
- auto pcs = env::print_checksum();
- if (pcs) {
- this->cfg().control().print_checksum(true);
- }
-
  auto print_mpi_layout = env::print_mpi_layout();
 
  if (verbosity() >= 3 || print_mpi_layout) {

src/context/simulation_parameters.hpp

@@ -194,11 +194,6 @@ class Simulation_parameters
  return level__;
  }
 
- auto print_checksum() const
- {
- return cfg().control().print_checksum();
- }
-
  inline int lmax_rho() const
  {
  return cfg().parameters().lmax_rho();

src/density/augmentation_operator.cpp

@@ -118,7 +118,7 @@ void Augmentation_operator::generate_pw_coeffs()
  /* broadcast from rank#0 */
  gvec_.comm().bcast(&q_mtrx_(0, 0), nbf * nbf, 0);
 
- if (atom_type_.parameters().cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = q_pw_.checksum();
  auto cs1 = q_mtrx_.checksum();
  gvec_.comm().allreduce(&cs, 1);

src/density/density.cpp

@@ -181,7 +181,7 @@ Density::initial_density_pseudo()
  auto v = make_periodic_function<sddk::index_domain_t::local>(ctx_.unit_cell(), ctx_.gvec(),
  ctx_.phase_factors_t(), ff);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto z1 = sddk::mdarray<std::complex<double>, 1>(&v[0], ctx_.gvec().count()).checksum();
  ctx_.comm().allreduce(&z1, 1);
  utils::print_checksum("rho_pw_init", z1, ctx_.out());
@@ -217,7 +217,7 @@ Density::initial_density_pseudo()
  /* renormalize charge */
  normalize();
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = rho().rg().checksum_rg();
  utils::print_checksum("rho_rg_init", cs, ctx_.out());
  }
@@ -252,7 +252,7 @@ Density::initial_density_pseudo()
  }
  this->fft_transform(-1);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  for (int i = 0; i < ctx_.num_mag_dims() + 1; i++) {
  auto cs = component(i).rg().checksum_rg();
  auto cs1 = component(i).rg().checksum_pw();
@@ -286,7 +286,7 @@ Density::initial_density_full_pot()
  unit_cell_.atom_type(iat).init_free_atom_density(false);
  }
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto z = sddk::mdarray<std::complex<double>, 1>(&v[0], ctx_.gvec().count()).checksum();
  ctx_.comm().allreduce(&z, 1);
  utils::print_checksum("rho_pw", z, ctx_.out());
@@ -297,7 +297,7 @@ Density::initial_density_full_pot()
  /* convert charge density to real space mesh */
  rho().rg().fft_transform(1);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = rho().rg().checksum_rg();
  utils::print_checksum("rho_rg", cs, ctx_.out());
  }
@@ -1321,7 +1321,7 @@ Density::generate_valence(K_point_set const& ks__)
  /* comm_ortho_fft is identical to a product of column communicator inside k-point with k-point communicator */
  comm.allreduce(ptr, ctx_.spfft_coarse<double>().local_slice_size());
  /* print checksum if needed */
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = sddk::mdarray<double, 1>(ptr, ctx_.spfft_coarse<double>().local_slice_size()).checksum();
  mpi::Communicator(ctx_.spfft_coarse<double>().communicator()).allreduce(&cs, 1);
  utils::print_checksum("rho_mag_coarse_rg", cs, ctx_.out());
@@ -1407,7 +1407,7 @@ Density::generate_rho_aug()
  /* convert to real matrix */
  auto dm = density_matrix_aux(atom_type);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = dm.checksum();
  utils::print_checksum("density_matrix_aux", cs, ctx_.out());
  }
@@ -1518,7 +1518,7 @@ Density::generate_rho_aug()
  rho_aug.copy_to(sddk::memory_t::host);
  }
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = rho_aug.checksum();
  ctx_.comm().allreduce(&cs, 1);
  utils::print_checksum("rho_aug", cs, ctx_.out());

src/hamiltonian/hamiltonian_k.cpp

@@ -395,7 +395,7 @@ Hamiltonian_k<T>::set_fv_h_o(la::dmatrix<std::complex<T>>& h__, la::dmatrix<std:
  int s = (pu == sddk::device_t::GPU) ? (iblk % 2) : 0;
  s = 0;
 
- if (H0_.ctx().cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  alm_row.zero();
  alm_col.zero();
  halm_col.zero();
@@ -481,7 +481,7 @@ Hamiltonian_k<T>::set_fv_h_o(la::dmatrix<std::complex<T>>& h__, la::dmatrix<std:
  }
  // acc::sync_stream(stream_id(omp_get_max_threads()));
 
- if (H0_.ctx().cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto z1 = alm_row.checksum();
  auto z2 = alm_col.checksum();
  auto z3 = halm_col.checksum();

src/hamiltonian/local_operator.cpp

@@ -65,7 +65,7 @@ Local_operator<T>::Local_operator(Simulation_context const& ctx__, fft::spfft_tr
  .allocate(get_memory_pool(sddk::memory_t::device))
  .copy_to(sddk::memory_t::device);
  }
- if (ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  auto cs1 = veff_vec_[v_local_index_t::theta]->checksum_pw();
  auto cs2 = veff_vec_[v_local_index_t::theta]->checksum_rg();
  utils::print_checksum("theta_pw", cs1, ctx_.out());
@@ -151,7 +151,7 @@ Local_operator<T>::Local_operator(Simulation_context const& ctx__, fft::spfft_tr
  }
  }
 
- if (ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  for (int j = 0; j < ctx_.num_mag_dims() + 1; j++) {
  auto cs1 = veff_vec_[j]->checksum_pw();
  auto cs2 = veff_vec_[j]->checksum_rg();

src/hamiltonian/non_local_operator.cpp

@@ -222,7 +222,7 @@ D_operator<T>::initialize()
  }
  }
 
- if (this->ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = this->op_.checksum();
  utils::print_checksum("D_operator", cs, this->ctx_.out());
  }
@@ -315,7 +315,7 @@ Q_operator<T>::initialize()
  }
  }
  }
- if (this->ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = this->op_.checksum();
  utils::print_checksum("Q_operator", cs, this->ctx_.out());
  }

src/hamiltonian/s_u_operator.cpp

@@ -64,7 +64,7 @@ U_operator<T>::U_operator(Simulation_context const& ctx__, Hubbard_matrix const&
  if (diff > 1e-10) {
  RTE_THROW("um is not Hermitian");
  }
- if (ctx_.print_checksum()) {
+ if (env::print_checksum()) {
  utils::print_checksum("um" + std::to_string(is), um_[is].checksum(r.first, r.first), RTE_OUT(ctx_.out()));
  }
  if (ctx_.processing_unit() == sddk::device_t::GPU) {

src/potential/poisson.cpp

@@ -165,14 +165,14 @@ void Potential::poisson(Periodic_function<double> const& rho)
  /* true multipole moments */
  auto qmt = poisson_vmt(rho);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  utils::print_checksum("qmt", qmt.checksum(), ctx_.out());
  }
 
  /* compute multipoles of interstitial density in MT region */
  auto qit = sum_fg_fl_yg(ctx_, ctx_.lmax_rho(), &rho.rg().f_pw_local(0), sbessel_mom_, gvec_ylm_);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  utils::print_checksum("qit", qit.checksum(), ctx_.out());
  }
 
@@ -277,7 +277,7 @@ void Potential::poisson(Periodic_function<double> const& rho)
  /* transform Hartree potential to real space */
  hartree_potential_->rg().fft_transform(1);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = hartree_potential_->rg().checksum_rg();
  auto cs1 = hartree_potential_->rg().checksum_pw();
  utils::print_checksum("vha_rg", cs, ctx_.out());

src/potential/potential.hpp

@@ -262,7 +262,7 @@ class Potential : public Field4D
 
  local_potential_->fft_transform(1);
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = local_potential_->checksum_pw();
  auto cs1 = local_potential_->checksum_rg();
  utils::print_checksum("local_potential_pw", cs, ctx_.out());

src/potential/xc.cpp

@@ -82,7 +82,7 @@ void Potential::xc_rg_nonmagnetic(Density const& density__)
  }
  }
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = density__.rho().rg().checksum_rg();
  utils::print_checksum("rho_rg", cs, ctx_.out());
  }
@@ -241,7 +241,7 @@ void Potential::xc_rg_nonmagnetic(Density const& density__)
  }
  } // for loop over xc functionals
 
- if (ctx_.cfg().control().print_checksum()) {
+ if (env::print_checksum()) {
  auto cs = xc_potential_->rg().checksum_rg();
  utils::print_checksum("exc", cs, ctx_.out());
  }