Merge branch 'remove_fourier_projectors' into 'master'

Remove the application of the pseudopotentials in Fourier space

See merge request npneq/inq!1178

src/hamiltonian/atomic_potential.hpp

@@ -49,16 +49,14 @@ namespace hamiltonian {
 		std::unordered_map<std::string, pseudopotential_type> pseudopotential_list_;
 		bool has_nlcc_;
 		basis::double_grid double_grid_;
-		bool fourier_pseudo_;
 
 	public:
 
 		template <class SpeciesList>
 		atomic_potential(SpeciesList const & species_list, double gcutoff, options::electrons const & conf = {}):
 			sep_(0.625), //this is the default from octopus
 			default_pseudo_set_(species_list.pseudopotentials()),
-			double_grid_(conf.double_grid_value()),
-			fourier_pseudo_(conf.fourier_pseudo_value())
+			double_grid_(conf.double_grid_value())
 		{
 
 			CALI_CXX_MARK_FUNCTION;
@@ -318,10 +316,6 @@ namespace hamiltonian {
 			return double_grid_;
 		}
 
-		auto & fourier_pseudo() const {
-			return fourier_pseudo_;
-		}
-
 	};
 
 }

src/hamiltonian/ks_hamiltonian.hpp

@@ -15,7 +15,6 @@
 #include <hamiltonian/exchange_operator.hpp>
 #include <hamiltonian/projector.hpp>
 #include <hamiltonian/projector_all.hpp>
-#include <hamiltonian/projector_fourier.hpp>
 #include <hamiltonian/relativistic_projector.hpp>
 #include <hamiltonian/scalar_potential.hpp>
 #include <input/environment.hpp>
@@ -46,9 +45,6 @@ class ks_hamiltonian {
 	basis::field_set<basis::real_space, PotentialType> scalar_potential_;
 	vector3<double, covariant> uniform_vector_potential_;
 	projector_all projectors_all_;		
-	bool non_local_in_fourier_;
-	std::unordered_map<std::string, projector_fourier> projectors_fourier_map_;
-	std::vector<std::unordered_map<std::string, projector_fourier>::iterator> projectors_fourier_;
 	std::list<relativistic_projector> projectors_rel_;
 	states::ks_states states_;
 
@@ -74,17 +70,12 @@ class ks_hamiltonian {
 
 		std::list<projector> projectors;
 
-		projectors_fourier_map_.clear();
-
 		for(int iatom = 0; iatom < ions.size(); iatom++){
 			auto && ps = pot.pseudo_for_element(ions.species(iatom));
 
 			if(ps.has_total_angular_momentum()){
 				projectors_rel_.emplace_back(basis, pot.double_grid(), ps, ions.positions()[iatom], iatom);
 				if(projectors_rel_.back().empty()) projectors_rel_.pop_back();
-			} else if(non_local_in_fourier_){
-				auto insert = projectors_fourier_map_.emplace(ions.symbol(iatom), projector_fourier(basis, ps));
-				insert.first->second.add_coord(basis.cell().metric().to_contravariant(ions.positions()[iatom]));
 			} else {
 				projectors.emplace_back(basis, pot.double_grid(), ps, ions.positions()[iatom], iatom);
 				if(projectors.back().empty()) projectors.pop_back();
@@ -102,7 +93,6 @@ class ks_hamiltonian {
 		exchange_(basis.cell(), bzone, exchange_coefficient, use_ace),
 		scalar_potential_(basis, states.num_density_components()),
 		uniform_vector_potential_({0.0, 0.0, 0.0}),
-		non_local_in_fourier_(pot.fourier_pseudo()),
 		states_(states)
 	{
 		scalar_potential_.fill(0.0);
@@ -111,43 +101,20 @@ class ks_hamiltonian {
 
 	////////////////////////////////////////////////////////////////////////////////////////////
 
-	void non_local(const states::orbital_set<basis::fourier_space, complex> & phi, states::orbital_set<basis::fourier_space, complex> & vnlphi) const {
-
-		if(not non_local_in_fourier_) return;
-
-		for(auto it = projectors_fourier_map_.cbegin(); it != projectors_fourier_map_.cend(); ++it){
-			it->second(phi, vnlphi);
-		}
-	}
-
-	////////////////////////////////////////////////////////////////////////////////////////////
-
 	auto non_local(const states::orbital_set<basis::real_space, complex> & phi) const {
 
 		CALI_CXX_MARK_FUNCTION;
 
-		if(non_local_in_fourier_) {
-
-			auto phi_fs = operations::transform::to_fourier(phi);
-			states::orbital_set<basis::fourier_space, complex> vnlphi_fs(phi_fs.skeleton());
-
-			vnlphi_fs.fill(0.0);
-			non_local(phi_fs, vnlphi_fs);
-			return operations::transform::to_real(vnlphi_fs);
-
-		} else {
-
-			auto proj = projectors_all_.project(phi, phi.kpoint() + uniform_vector_potential_);
-
-			states::orbital_set<basis::real_space, complex> vnlphi(phi.skeleton());
-			vnlphi.fill(0.0);
-
-			projectors_all_.apply(proj, vnlphi, phi.kpoint() + uniform_vector_potential_);
-
-			for(auto & pr : projectors_rel_) pr.apply(phi, vnlphi, phi.kpoint() + uniform_vector_potential_);
-
-			return vnlphi;
-		}
+		auto proj = projectors_all_.project(phi, phi.kpoint() + uniform_vector_potential_);
+
+		states::orbital_set<basis::real_space, complex> vnlphi(phi.skeleton());
+		vnlphi.fill(0.0);
+
+		projectors_all_.apply(proj, vnlphi, phi.kpoint() + uniform_vector_potential_);
+
+		for(auto & pr : projectors_rel_) pr.apply(phi, vnlphi, phi.kpoint() + uniform_vector_potential_);
+
+		return vnlphi;
 	}
 
 	////////////////////////////////////////////////////////////////////////////////////////////
@@ -157,18 +124,9 @@ class ks_hamiltonian {
 
 		CALI_CXX_MARK_FUNCTION;
 
-		if(non_local_in_fourier_) {
-
-			auto nl_me = operations::overlap_diagonal_normalized(non_local(phi), phi);
-			auto en = occ_sum(occupations, nl_me);
-			if(reduce_states and phi.set_comm().size() > 1) phi.set_comm().all_reduce_in_place_n(&en, 1, std::plus<>{});
-			return en;
-
-		} else {
-			auto en = projectors_all_.energy(phi, phi.kpoint() + uniform_vector_potential_, occupations, reduce_states);
-			for(auto & pr : projectors_rel_) en += pr.energy(phi, occupations, phi.kpoint() + uniform_vector_potential_);
-			return en;
-		}
+		auto en = projectors_all_.energy(phi, phi.kpoint() + uniform_vector_potential_, occupations, reduce_states);
+		for(auto & pr : projectors_rel_) en += pr.energy(phi, occupations, phi.kpoint() + uniform_vector_potential_);
+		return en;
 
 	}
 
@@ -183,8 +141,6 @@ class ks_hamiltonian {
 		auto phi_fs = operations::transform::to_fourier(phi);
 
 		auto hphi_fs = operations::laplacian(phi_fs, -0.5, -2.0*phi.basis().cell().metric().to_contravariant(phi.kpoint() + uniform_vector_potential_));
-
-		non_local(phi_fs, hphi_fs);
 
 		auto hphi = operations::transform::to_real(hphi_fs);
 
@@ -217,7 +173,6 @@ class ks_hamiltonian {
 		auto hphi = operations::transform::to_fourier(hphi_rs);
 
 		operations::laplacian_add(phi, hphi, -0.5, -2.0*phi.basis().cell().metric().to_contravariant(phi.kpoint() + uniform_vector_potential_));
-		non_local(phi, hphi);
 
 		return hphi;
 	}

src/interface/electrons.hpp

@@ -164,11 +164,6 @@ the user.
 		el_opts.save(input::environment::global().comm(), ".inq/default_electrons_options");
 	}
 
-	static void fourier_pseudo() {
-		auto el_opts = options::electrons::load(".inq/default_electrons_options").fourier_pseudo();
-		el_opts.save(input::environment::global().comm(), ".inq/default_electrons_options");
-	}
-
 	static void spin_unpolarized() {
 		auto el_opts = options::electrons::load(".inq/default_electrons_options").spin_unpolarized();
 		el_opts.save(input::environment::global().comm(), ".inq/default_electrons_options");