diff --git a/src/scf/driver/scf_loop.cpp b/src/scf/driver/scf_loop.cpp index f50a51d..b91a9f4 100644 --- a/src/scf/driver/scf_loop.cpp +++ b/src/scf/driver/scf_loop.cpp @@ -173,9 +173,9 @@ MODULE_RUN(SCFLoop) { tensor_t e_nuclear(0.0); if(has_nn) { const auto& V_nn = *visitor.m_pv; - const auto n_lhs = V_nn.lhs_particle().as_nuclei(); + const auto n_lhs = V_nn.get_lhs_particle().as_nuclei(); const auto qs_lhs_view = n_lhs.charges(); - const auto n_rhs = V_nn.rhs_particle().as_nuclei(); + const auto n_rhs = V_nn.get_rhs_particle().as_nuclei(); const auto qs_rhs_view = n_rhs.charges(); simde::type::charges qs_lhs; simde::type::charges qs_rhs; diff --git a/src/scf/fock_operator/fock_operator_common.hpp b/src/scf/fock_operator/fock_operator_common.hpp index c8b338f..d3fd8c4 100644 --- a/src/scf/fock_operator/fock_operator_common.hpp +++ b/src/scf/fock_operator/fock_operator_common.hpp @@ -35,7 +35,7 @@ class FockOperatorCommon : public chemist::qm_operator::OperatorVisitor { } void run(const V_en_term& V_en) { - auto rhs = V_en.rhs_particle().as_nuclei(); + auto rhs = V_en.get_rhs_particle().as_nuclei(); using v_type = Coulomb; auto v = std::make_unique(get_e_(V_en), rhs); m_pF_->emplace_back(1.0, std::move(v)); @@ -47,7 +47,7 @@ class FockOperatorCommon : public chemist::qm_operator::OperatorVisitor { if constexpr(std::is_same_v) { return simde::type::electron{}; } else { - return op.template at<0>(); + return op.template get<0>(); } } diff --git a/src/scf/guess/core.cpp b/src/scf/guess/core.cpp index e5f7ad2..8ff7587 100644 --- a/src/scf/guess/core.cpp +++ b/src/scf/guess/core.cpp @@ -38,15 +38,17 @@ using simde::type::tensor; struct NElectronCounter : public chemist::qm_operator::OperatorVisitor { NElectronCounter() : chemist::qm_operator::OperatorVisitor(false) {} - void run(const simde::type::T_e_type& T_e) { set_n(T_e.particle().size()); } + void run(const simde::type::T_e_type& T_e) { + set_n(T_e.get_particle().size()); + } void run(const simde::type::V_en_type& V_en) { - set_n(V_en.lhs_particle().size()); + set_n(V_en.get_lhs_particle().size()); } void run(const simde::type::V_ee_type& V_ee) { - set_n(V_ee.lhs_particle().size()); - set_n(V_ee.rhs_particle().size()); + set_n(V_ee.get_lhs_particle().size()); + set_n(V_ee.get_rhs_particle().size()); } void set_n(unsigned int n) { diff --git a/src/scf/guess/sad.cpp b/src/scf/guess/sad.cpp index 9006355..c3f986b 100644 --- a/src/scf/guess/sad.cpp +++ b/src/scf/guess/sad.cpp @@ -39,15 +39,17 @@ using simde::type::tensor; struct NElectronCounter : public chemist::qm_operator::OperatorVisitor { NElectronCounter() : chemist::qm_operator::OperatorVisitor(false) {} - void run(const simde::type::T_e_type& T_e) { set_n(T_e.particle().size()); } + void run(const simde::type::T_e_type& T_e) { + set_n(T_e.get_particle().size()); + } void run(const simde::type::V_en_type& V_en) { - set_n(V_en.lhs_particle().size()); + set_n(V_en.get_lhs_particle().size()); } void run(const simde::type::V_ee_type& V_ee) { - set_n(V_ee.lhs_particle().size()); - set_n(V_ee.rhs_particle().size()); + set_n(V_ee.get_lhs_particle().size()); + set_n(V_ee.get_rhs_particle().size()); } void set_n(unsigned int n) { diff --git a/src/scf/matrix_builder/determinant_driver.cpp b/src/scf/matrix_builder/determinant_driver.cpp index fd7c276..b3d3f6e 100644 --- a/src/scf/matrix_builder/determinant_driver.cpp +++ b/src/scf/matrix_builder/determinant_driver.cpp @@ -58,19 +58,19 @@ class DeterminantDispatcher : public chemist::qm_operator::OperatorVisitor { void run(const V_en_type& V_en) { simde::type::electron e; - simde::type::v_en_type v_en(e, V_en.rhs_particle().as_nuclei()); + simde::type::v_en_type v_en(e, V_en.get_rhs_particle().as_nuclei()); run_(v_en); } void run(const J_e_type& J_e) { simde::type::electron e; - simde::type::j_e_type j_e(e, J_e.rhs_particle()); + simde::type::j_e_type j_e(e, J_e.get_rhs_particle()); run_(j_e); } void run(const K_e_type& K_e) { simde::type::electron e; - simde::type::k_e_type k_e(e, K_e.rhs_particle()); + simde::type::k_e_type k_e(e, K_e.get_rhs_particle()); run_(k_e); } diff --git a/src/scf/xc/gauxc/snlink.cpp b/src/scf/xc/gauxc/snlink.cpp index 0ca2863..f7a2707 100644 --- a/src/scf/xc/gauxc/snlink.cpp +++ b/src/scf/xc/gauxc/snlink.cpp @@ -37,7 +37,7 @@ MODULE_CTOR(snLinK) { MODULE_RUN(snLinK) { const auto&& [braket] = k_type::unwrap_inputs(inputs); const auto& bra = braket.bra(); - const auto& P = braket.op().rhs_particle(); + const auto& P = braket.op().get_rhs_particle(); const auto& ket = braket.ket(); if(bra != ket || P.basis_set() != bra) diff --git a/src/scf/xc/gauxc/xc_energy.cpp b/src/scf/xc/gauxc/xc_energy.cpp index f089a76..9c0fed5 100644 --- a/src/scf/xc/gauxc/xc_energy.cpp +++ b/src/scf/xc/gauxc/xc_energy.cpp @@ -41,8 +41,8 @@ MODULE_RUN(XCEnergy) { if(bra_wf != ket_wf) throw std::runtime_error("Expected the same basis set"); - const auto func = xc_op.functional_name(); - const auto& P = xc_op.rhs_particle(); + const auto func = xc_op.get_functional_name(); + const auto& P = xc_op.get_rhs_particle(); const auto& aos = P.basis_set().ao_basis_set(); auto& driver = submods.at("XC Driver"); diff --git a/src/scf/xc/gauxc/xc_potential.cpp b/src/scf/xc/gauxc/xc_potential.cpp index 8e8d64d..8086b16 100644 --- a/src/scf/xc/gauxc/xc_potential.cpp +++ b/src/scf/xc/gauxc/xc_potential.cpp @@ -43,8 +43,8 @@ MODULE_RUN(XCPotential) { if(bra_aos != ket_aos) throw std::runtime_error("Expected the same basis set!"); - const auto func = xc_op.functional_name(); - const auto& P = xc_op.rhs_particle(); + const auto func = xc_op.get_functional_name(); + const auto& P = xc_op.get_rhs_particle(); const auto& aos = bra_aos.ao_basis_set(); auto& driver = submods.at("XC Driver"); diff --git a/src/scf/xc/libxc/libxc_energy.cpp b/src/scf/xc/libxc/libxc_energy.cpp index 4a1e4c9..2b3ddb5 100644 --- a/src/scf/xc/libxc/libxc_energy.cpp +++ b/src/scf/xc/libxc/libxc_energy.cpp @@ -51,8 +51,8 @@ MODULE_RUN(LibXCEnergy) { if(bra_wf != ket_wf) throw std::runtime_error("Expected the same basis set"); - const auto func_name = xc_op.functional_name(); - const auto& P = xc_op.rhs_particle(); + const auto func_name = xc_op.get_functional_name(); + const auto& P = xc_op.get_rhs_particle(); const auto& aos = P.basis_set().ao_basis_set(); // Molecule from AOs diff --git a/src/scf/xc/libxc/libxc_potential.cpp b/src/scf/xc/libxc/libxc_potential.cpp index df72d4f..7ab43f6 100644 --- a/src/scf/xc/libxc/libxc_potential.cpp +++ b/src/scf/xc/libxc/libxc_potential.cpp @@ -48,8 +48,8 @@ MODULE_RUN(LibXCPotential) { if(bra_aos != ket_aos) throw std::runtime_error("Expected the same basis set!"); - const auto func = xc_op.functional_name(); - const auto& P = xc_op.rhs_particle(); + const auto func = xc_op.get_functional_name(); + const auto& P = xc_op.get_rhs_particle(); const auto& aos = bra_aos.ao_basis_set(); // Get grid