Merge branch 'pseudopotential_set_interface' into 'master'

Pseudopotential set in species_set See merge request npneq/inq!1102
LLNL · Jul 7, 2024 · f00fd4b · f00fd4b
2 parents 4d1de68 + 4b18faf
commit f00fd4b
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Showing 5 changed files with 27 additions and 39 deletions.
diff --git a/external_libs/pseudopod b/external_libs/pseudopod
diff --git a/src/hamiltonian/atomic_potential.hpp b/src/hamiltonian/atomic_potential.hpp
@@ -56,7 +56,7 @@ namespace hamiltonian {
 		template <class SpeciesList>
 		atomic_potential(SpeciesList const & species_list, double gcutoff, options::electrons const & conf = {}):
 			sep_(0.625), //this is the default from octopus
-			pseudo_set_(conf.pseudopotentials_value()),
+			pseudo_set_(species_list.pseudopotentials()),
 			double_grid_(conf.double_grid_value()),
 			fourier_pseudo_(conf.fourier_pseudo_value())
 		{
@@ -339,19 +339,16 @@ TEST_CASE(INQ_TEST_FILE, INQ_TEST_TAG){
 	parallel::communicator comm{boost::mpi3::environment::get_self_instance()};
 
 	SECTION("Non-existing element"){
-		std::vector<species> el_list({"P", "X"});
-
-		CHECK_THROWS(hamiltonian::atomic_potential(el_list, gcut));
-	}
+		ionic::species_set el_list;
+		el_list.insert("P");
+		el_list.insert("X");
 
-	SECTION("Duplicated element"){
-		std::vector<species> el_list({"N", "N"});
 		CHECK_THROWS(hamiltonian::atomic_potential(el_list, gcut));
 	}
 
 	SECTION("Empty list"){
-		std::vector<species> el_list;
-		
+		ionic::species_set el_list;
+
 		hamiltonian::atomic_potential pot(el_list, gcut);
 
 		CHECK(pot.num_species() == 0);

diff --git a/src/ionic/species_set.hpp b/src/ionic/species_set.hpp
@@ -10,6 +10,7 @@
 // file, You can obtain one at https://mozilla.org/MPL/2.0/.
 
 #include <ionic/species.hpp>
+#include <pseudopod/set_id.hpp>
 
 namespace inq {
 namespace ionic {
@@ -19,9 +20,23 @@ class species_set {
 	using container_type = 	std::unordered_map<std::string, ionic::species>;
 
 	container_type list_;
+	pseudo::set_id pseudo_set_;
 
 public:
-
+
+	species_set(pseudo::set_id const & pseudos = pseudo::set_id::pseudodojo_pbe()):
+		pseudo_set_(pseudos)
+	{
+	}
+
+	auto & pseudopotentials() const {
+		return pseudo_set_;
+	}
+
+	auto & pseudopotentials() {
+		return pseudo_set_;
+	}
+
 	auto size() const {
 		return (long) list_.size();
 	}

diff --git a/src/options/electrons.hpp b/src/options/electrons.hpp
@@ -30,7 +30,6 @@ class electrons {
 	std::optional<double> density_factor_;
 	std::optional<bool> spherical_grid_;
 	std::optional<bool> fourier_pseudo_;
-	std::optional<pseudo::set> pseudo_set_;
 
 public:
 
@@ -148,16 +147,6 @@ class electrons {
 		return fourier_pseudo_.value_or(false);
 	}
 
-	auto pseudopotentials(pseudo::set && set){
-		electrons conf = *this;
-		conf.pseudo_set_.emplace(std::forward<pseudo::set>(set));
-		return conf;
-	}
-
-	auto pseudopotentials_value() const{
-		return pseudo_set_.value_or(pseudo::set::pseudodojo_pbe());
-	}
-
 	void save(parallel::communicator & comm, std::string const & dirname) const {
 		auto error_message = "INQ error: Cannot save the options::electrons to directory '" + dirname + "'.";
 
@@ -171,7 +160,6 @@ class electrons {
 		utils::save_optional(comm, dirname + "/spherical_grid", spherical_grid_, error_message);
 		utils::save_optional(comm, dirname + "/fourier_pseudo", fourier_pseudo_, error_message);
 		utils::save_optional(comm, dirname + "/spin",           spin_,           error_message);
-		if(pseudo_set_.has_value()) utils::save_value(comm, dirname + "/pseudo_set",   pseudo_set_->path(),   error_message);
 
 	}
 
@@ -187,17 +175,7 @@ class electrons {
 		utils::load_optional(dirname + "/spherical_grid", opts.spherical_grid_);
 		utils::load_optional(dirname + "/fourier_pseudo", opts.fourier_pseudo_);
 		utils::load_optional(dirname + "/spin",           opts.spin_);		
-
-		//PSEUDO_SET
-		{
-			auto file = std::ifstream(dirname + "/pseudo_set");
-			if(file){
-				std::string readval;
-				file >> readval;
-				opts.pseudo_set_.emplace(readval);
-			}
-		}
-
+
 		return opts;
 	}
 
@@ -264,13 +242,12 @@ TEST_CASE(INQ_TEST_FILE, INQ_TEST_TAG) {
 
 	parallel::communicator comm{boost::mpi3::environment::get_world_instance()};
 
-	auto conf = options::electrons{}.spacing(23.1_b).extra_states(666).spin_non_collinear().pseudopotentials(pseudo::set::ccecp());
+	auto conf = options::electrons{}.spacing(23.1_b).extra_states(666).spin_non_collinear();
 
 	CHECK(conf.extra_states_val() == 666);
 	CHECK(conf.spacing_value() == 23.1_a);
 	CHECK(conf.fourier_pseudo_value() == false);
 	CHECK(conf.spin_val() == states::spin_config::NON_COLLINEAR);
-	CHECK(conf.pseudopotentials_value().path() == "pseudopotentials/pseudopotentiallibrary.org/ccecp/");
 
 	conf.save(comm, "options_electrons_save");
 	auto read_conf = options::electrons::load("options_electrons_save");
@@ -279,7 +256,6 @@ TEST_CASE(INQ_TEST_FILE, INQ_TEST_TAG) {
 	CHECK(read_conf.spacing_value() == 23.1_a);
 	CHECK(read_conf.fourier_pseudo_value() == false);
 	CHECK(read_conf.spin_val() == states::spin_config::NON_COLLINEAR);
-	CHECK(read_conf.pseudopotentials_value().path() == "pseudopotentials/pseudopotentiallibrary.org/ccecp/");
 
 }
 #endif
diff --git a/tests/pseudos.cpp b/tests/pseudos.cpp
@@ -43,10 +43,10 @@ int main(int argc, char ** argv){
 
 	{
 		systems::ions ions(cell);
-
+		ions.species_list().pseudopotentials() = pseudo::set_id::ccecp();
 		ions.insert(ionic::species("C"), {0.0_b, 0.0_b, 0.0_b});
 
-		systems::electrons electrons(ions, options::electrons{}.pseudopotentials(pseudo::set::ccecp()).cutoff(25.0_Ha).extra_states(4).temperature(300.0_K));
+		systems::electrons electrons(ions, options::electrons{}.cutoff(25.0_Ha).extra_states(4).temperature(300.0_K));
 
 		ground_state::initial_guess(ions, electrons);