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Merged
jwaldrop107 merged 1 commit into from
Feb 20, 2026
Merged

Update Operator Accessing #58

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4 changes: 2 additions & 2 deletions src/scf/driver/scf_loop.cpp
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Expand Up @@ -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;
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4 changes: 2 additions & 2 deletions src/scf/fock_operator/fock_operator_common.hpp
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Expand Up @@ -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<ElectronType, simde::type::nuclei>;
auto v = std::make_unique<v_type>(get_e_(V_en), rhs);
m_pF_->emplace_back(1.0, std::move(v));
Expand All @@ -47,7 +47,7 @@ class FockOperatorCommon : public chemist::qm_operator::OperatorVisitor {
if constexpr(std::is_same_v<ElectronType, simde::type::electron>) {
return simde::type::electron{};
} else {
return op.template at<0>();
return op.template get<0>();
}
}

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10 changes: 6 additions & 4 deletions src/scf/guess/core.cpp
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Expand Up @@ -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) {
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10 changes: 6 additions & 4 deletions src/scf/guess/sad.cpp
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Expand Up @@ -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) {
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6 changes: 3 additions & 3 deletions src/scf/matrix_builder/determinant_driver.cpp
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Expand Up @@ -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);
}

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2 changes: 1 addition & 1 deletion src/scf/xc/gauxc/snlink.cpp
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Expand Up @@ -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)
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4 changes: 2 additions & 2 deletions src/scf/xc/gauxc/xc_energy.cpp
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Expand Up @@ -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");
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4 changes: 2 additions & 2 deletions src/scf/xc/gauxc/xc_potential.cpp
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Expand Up @@ -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");
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4 changes: 2 additions & 2 deletions src/scf/xc/libxc/libxc_energy.cpp
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions src/scf/xc/libxc/libxc_potential.cpp
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Expand Up @@ -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
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