control printing hash sum from the environment

src/context/config.hpp

@@ -799,18 +799,6 @@ class config_t
  }
  dict_["/control/num_bands_to_print"_json_pointer] = num_bands_to_print__;
  }
- /// If true then the hash sums of some arrays will be printed.
- inline auto print_hash() const
- {
- return dict_.at("/control/print_hash"_json_pointer).get<bool>();
- }
- inline void print_hash(bool print_hash__)
- {
- if (dict_.contains("locked")) {
- throw std::runtime_error(locked_msg);
- }
- dict_["/control/print_hash"_json_pointer] = print_hash__;
- }
  /// If true then the stress tensor components are printed at the end of SCF run.
  inline auto print_stress() const
  {

src/context/input_schema.json

@@ -382,11 +382,6 @@
  "default" : 10,
  "title" : "Number of eigen-values that are printed to the standard output."
  },
- "print_hash" : {
- "type" : "boolean",
- "default" : false,
- "title" : "If true then the hash sums of some arrays will be printed."
- },
  "print_stress" : {
  "type" : "boolean",
  "default" : false,

src/density/density.cpp

@@ -188,7 +188,7 @@ Density::initial_density_pseudo()
  }
  std::copy(v.begin(), v.end(), &rho().rg().f_pw_local(0));
 
- if (ctx_.cfg().control().print_hash() && ctx_.comm().rank() == 0) {
+ if (env::print_hash() && ctx_.comm().rank() == 0) {
  auto h = sddk::mdarray<std::complex<double>, 1>(&v[0], ctx_.gvec().count()).hash();
  utils::print_hash("rho_pw_init", h);
  }
@@ -205,7 +205,7 @@ Density::initial_density_pseudo()
  }
  }
  rho().rg().fft_transform(1);
- if (ctx_.cfg().control().print_hash() && ctx_.comm().rank() == 0) {
+ if (env::print_hash() && ctx_.comm().rank() == 0) {
  auto h = rho().rg().values().hash();
  utils::print_hash("rho_rg_init", h);
  }
@@ -1342,7 +1342,7 @@ Density::generate_valence(K_point_set const& ks__)
  rho().rg().f_pw_local(0) += ctx_.cfg().parameters().extra_charge() / ctx_.unit_cell().omega();
  }
 
- if (ctx_.cfg().control().print_hash() && ctx_.comm().rank() == 0) {
+ if (env::print_hash() && ctx_.comm().rank() == 0) {
  auto h = sddk::mdarray<std::complex<double>, 1>(&rho().rg().f_pw_local(0), ctx_.gvec().count()).hash();
  utils::print_hash("rho", h);
  }
@@ -1524,7 +1524,7 @@ Density::generate_rho_aug()
  utils::print_checksum("rho_aug", cs, ctx_.out());
  }
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = rho_aug.hash();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("rho_aug", h);

src/potential/potential.cpp

@@ -252,7 +252,7 @@ void Potential::generate(Density const& density__, bool use_symmetry__, bool tra
  /* add Hartree potential to the total potential */
  effective_potential() += hartree_potential();
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = effective_potential().rg().hash_f_rg();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("Vha", h);
@@ -270,7 +270,7 @@ void Potential::generate(Density const& density__, bool use_symmetry__, bool tra
  /* add XC potential to the effective potential */
  effective_potential() += xc_potential();
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = effective_potential().rg().hash_f_rg();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("Vha+Vxc", h);
@@ -308,7 +308,7 @@ void Potential::generate(Density const& density__, bool use_symmetry__, bool tra
  }
  }
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = effective_potential().rg().hash_f_pw();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("V(G)", h);

src/potential/xc.cpp

@@ -75,7 +75,7 @@ void Potential::xc_rg_nonmagnetic(Density const& density__)
  WARNING(s);
  }
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = rho.hash_f_rg();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("rho", h);
@@ -114,7 +114,7 @@ void Potential::xc_rg_nonmagnetic(Density const& density__)
  /* product of gradients */
  grad_rho_grad_rho = dot(grad_rho, grad_rho);
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  //auto h1 = lapl_rho.hash_f_rg();
  auto h2 = grad_rho_grad_rho.hash_f_rg();
  if (ctx_.comm().rank() == 0) {
@@ -261,7 +261,7 @@ void Potential::xc_rg_magnetic(Density const& density__)
  auto& rho_up = *result[0];
  auto& rho_dn = *result[1];
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h1 = rho_up.hash_f_rg();
  auto h2 = rho_dn.hash_f_rg();
  if (ctx_.comm().rank() == 0) {
@@ -297,7 +297,7 @@ void Potential::xc_rg_magnetic(Density const& density__)
  grad_rho_up_grad_rho_dn = dot(grad_rho_up, grad_rho_dn);
  grad_rho_dn_grad_rho_dn = dot(grad_rho_dn, grad_rho_dn);
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h3 = grad_rho_up_grad_rho_up.hash_f_rg();
  auto h4 = grad_rho_up_grad_rho_dn.hash_f_rg();
  auto h5 = grad_rho_dn_grad_rho_dn.hash_f_rg();
@@ -465,7 +465,7 @@ void Potential::xc(Density const& density__)
  xc_rg_magnetic<add_pseudo_core__>(density__);
  }
 
- if (ctx_.cfg().control().print_hash()) {
+ if (env::print_hash()) {
  auto h = xc_energy_density_->rg().hash_f_rg();
  if (ctx_.comm().rank() == 0) {
  utils::print_hash("Exc", h);

src/utils/env.hpp

@@ -65,6 +65,13 @@ print_checksum()
  return val && *val;
 }
 
+inline bool
+print_hash()
+{
+ auto val = get_value_ptr<int>("SIRIUS_PRINT_HASH");
+ return val && *val;
+}
+
 inline bool
 print_mpi_layout()
 {