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Add manuscript examples to test suite #451

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98c36a0
test(examples): add initial set of examples from MSII
ajay-mk Dec 10, 2025
62d8050
test(examples): add CC perturbed amplitude derivations
ajay-mk Dec 10, 2025
90a835a
refactor: rename PT related functions
ajay-mk Dec 15, 2025
05c8f61
feat(examples): add `ω` terms to PT amplitude examples
ajay-mk Dec 15, 2025
d52e771
refactor(CC): rename PT methods according to bf96824
ajay-mk Dec 15, 2025
1ce3ce4
fix: more fixes for PT related ops
ajay-mk Dec 15, 2025
7066a7e
test(examples): introduce `H̅()` method for sim. transformed Hamilton…
ajay-mk Dec 15, 2025
77718cb
test(examples): add ground state amplitude derivations
ajay-mk Dec 15, 2025
d62cd15
test(examples): proper verification of EOM examples
ajay-mk Dec 16, 2025
21f927a
test(examples): reorganize + docs
ajay-mk Dec 16, 2025
826da69
refac(mbpt): fixed rank operators use lowercase identifiers. `_` suff…
ajay-mk Dec 17, 2025
cb4d391
fix(examples): fix 62d8050
ajay-mk Dec 17, 2025
880e5c0
fix(benchmark): update benchmark cases according to 826da69
ajay-mk Dec 17, 2025
fabc159
fix(python): Trying to fix pysequant issue
ajay-mk Dec 17, 2025
a3199b0
fix(ci): Ninja uses only 2 threads
ajay-mk Dec 18, 2025
af7a776
Merge remote-tracking branch 'origin/master' into ajay/examples/MS-II
ajay-mk Dec 19, 2025
284b5f9
refac(CC): use arithmetic overloads of `Constant` and `Variable` for …
ajay-mk Dec 22, 2025
0a3fe82
cleanup
ajay-mk Dec 22, 2025
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2 changes: 1 addition & 1 deletion .github/workflows/cmake.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -125,7 +125,7 @@ jobs:
working-directory: ${{github.workspace}}/build
shell: bash
# Execute the build. You can specify a specific target with "--target <NAME>"
run: ccache -p && ccache -z && cmake --build . && ccache -s
run: ccache -p && ccache -z && cmake --build . -j 2 && ccache -s

- name: Test
if: ${{ !matrix.valgrind }}
Expand Down
42 changes: 19 additions & 23 deletions SeQuant/domain/mbpt/models/cc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -89,8 +89,7 @@ std::vector<ExprPtr> CC::λ(size_t commutator_rank) {
auto hbar = mbpt::lst(H(), T(N, skip_singles), commutator_rank - 1,
{.unitary = unitary()});

const auto One = ex<Constant>(1);
auto lhbar = simplify((One + Λ(N)) * hbar);
auto lhbar = simplify((1 + Λ(N)) * hbar);

const auto op_connect = concat(default_op_connections(),
OpConnections<OpType>{{OpType::h, OpType::A},
Expand Down Expand Up @@ -139,26 +138,26 @@ std::vector<ExprPtr> CC::λ(size_t commutator_rank) {
return result;
}

std::vector<ExprPtr> CC::t_pt(size_t rank, size_t order,
std::optional<size_t> nbatch) {
std::vector<ExprPtr> CC::tʼ(size_t rank, size_t order,
std::optional<size_t> nbatch) {
SEQUANT_ASSERT(order == 1 &&
"sequant::mbpt::CC::t_pt(): only first-order perturbation is "
"sequant::mbpt::CC::tʼ(): only first-order perturbation is "
"supported now");
SEQUANT_ASSERT(rank == 1 &&
"sequant::mbpt::CC::t_pt(): only one-body perturbation "
"sequant::mbpt::CC::tʼ(): only one-body perturbation "
"operator is supported now");
SEQUANT_ASSERT(ansatz_ == Ansatz::T && "unitary ansatz is not yet supported");

// construct h1_bar
// truncate h1_bar at rank 2 for one-body perturbation
// operator and at rank 4 for two-body perturbation operator
const auto h1_truncate_at = rank == 1 ? 2 : 4;
const auto h1_bar = mbpt::lst(H_pt(rank, {.order = order, .nbatch = nbatch}),
const auto h1_bar = mbpt::lst(Hʼ(rank, {.order = order, .nbatch = nbatch}),
T(N), h1_truncate_at);

// construct [hbar, T(1)]
const auto hbar_pert =
mbpt::lst(H(), T(N), 3) * T_pt(N, {.order = order, .nbatch = nbatch});
mbpt::lst(H(), T(N), 3) * Tʼ(N, {.order = order, .nbatch = nbatch});

// [Eq. 34, WIREs Comput Mol Sci. 2019; 9:e1406]
const auto expr = simplify(h1_bar + hbar_pert);
Expand All @@ -175,21 +174,21 @@ std::vector<ExprPtr> CC::t_pt(size_t rank, size_t order,

std::vector<ExprPtr> result(N + 1);
for (auto p = N; p >= 1; --p) {
const auto freq_term = ex<Variable>(L"ω") * P(nₚ(p)) *
T_pt_(p, {.order = order, .nbatch = nbatch});
const auto freq_term =
L"ω" * P(nₚ(p)) * op::tʼ(p, {.order = order, .nbatch = nbatch});
result.at(p) =
this->ref_av(P(nₚ(p)) * expr, op_connect) - this->ref_av(freq_term);
}
return result;
}

std::vector<ExprPtr> CC::λ_pt(size_t rank, size_t order,
std::optional<size_t> nbatch) {
std::vector<ExprPtr> CC::λʼ(size_t rank, size_t order,
std::optional<size_t> nbatch) {
SEQUANT_ASSERT(order == 1 &&
"sequant::mbpt::CC::λ_pt(): only first-order perturbation is "
"sequant::mbpt::CC::λʼ(): only first-order perturbation is "
"supported now");
SEQUANT_ASSERT(rank == 1 &&
"sequant::mbpt::CC::λ_pt(): only one-body perturbation "
"sequant::mbpt::CC::λʼ(): only one-body perturbation "
"operator is supported now");
SEQUANT_ASSERT(ansatz_ == Ansatz::T && "unitary ansatz is not yet supported");

Expand All @@ -200,18 +199,16 @@ std::vector<ExprPtr> CC::λ_pt(size_t rank, size_t order,
// truncate h1_bar at rank 2 for one-body perturbation
// operator and at rank 4 for two-body perturbation operator
const auto h1_truncate_at = rank == 1 ? 2 : 4;
const auto h1_bar = mbpt::lst(H_pt(rank, {.order = order, .nbatch = nbatch}),
const auto h1_bar = mbpt::lst(Hʼ(rank, {.order = order, .nbatch = nbatch}),
T(N), h1_truncate_at);

// construct [hbar, T(1)]
const auto hbar_pert =
mbpt::lst(H(), T(N), 3) * T_pt(N, {.order = order, .nbatch = nbatch});
mbpt::lst(H(), T(N), 3) * Tʼ(N, {.order = order, .nbatch = nbatch});

// [Eq. 35, WIREs Comput Mol Sci. 2019; 9:e1406]
const auto One = ex<Constant>(1);
const auto expr =
simplify((One + Λ(N)) * (h1_bar + hbar_pert) +
Λ_pt(N, {.order = order, .nbatch = nbatch}) * hbar);
const auto expr = simplify((1 + Λ(N)) * (h1_bar + hbar_pert) +
Λʼ(N, {.order = order, .nbatch = nbatch}) * hbar);

// connectivity:
// t and t1 with {h,f,g}
Expand All @@ -235,9 +232,8 @@ std::vector<ExprPtr> CC::λ_pt(size_t rank, size_t order,

std::vector<ExprPtr> result(N + 1);
for (auto p = N; p >= 1; --p) {
const auto freq_term = ex<Variable>(L"ω") *
Λ_pt_(p, {.order = order, .nbatch = nbatch}) *
P(nₚ(-p));
const auto freq_term =
L"ω" * op::λʼ(p, {.order = order, .nbatch = nbatch}) * P(nₚ(-p));
result.at(p) =
this->ref_av(expr * P(nₚ(-p)), op_connect) + this->ref_av(freq_term);
}
Expand Down
4 changes: 2 additions & 2 deletions SeQuant/domain/mbpt/models/cc.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@ class CC {
/// @pre `rank==1 && order==1`, only first order perturbation and one-body perturbation operator is supported now
/// @return std::vector of perturbed t amplitude equations
// clang-format on
[[nodiscard]] std::vector<ExprPtr> t_pt(
[[nodiscard]] std::vector<ExprPtr> tʼ(
size_t rank = 1, size_t order = 1,
std::optional<size_t> nbatch = std::nullopt);

Expand All @@ -100,7 +100,7 @@ class CC {
/// @pre `rank==1 && order==1`, only first order perturbation and one-body perturbation operator is supported now
/// @return std::vector of perturbed λ amplitude equations
// clang-format on
[[nodiscard]] std::vector<ExprPtr> λ_pt(
[[nodiscard]] std::vector<ExprPtr> λʼ(
size_t rank = 1, size_t order = 1,
std::optional<size_t> nbatch = std::nullopt);

Expand Down
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