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Merged
PDoakORNL merged 2 commits into from
Mar 23, 2026
+49 −49
Merged

ClusterExclusion modernization step 1 #353

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eb57b01
Couldn't deal with reference dca_data and naming
PDoakORNL Mar 23, 2026
08e3483
Merge branch 'master' into cluster_exclusion_modernization
PDoakORNL Mar 23, 2026
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6 changes: 3 additions & 3 deletions include/dca/phys/dca_loop/dca_loop.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,7 @@ class DcaLoop {
using k_HOST =
func::dmn_0<domains::cluster_domain<double, ParametersType::lattice_type::DIMENSION, domains::LATTICE_SP,
domains::MOMENTUM_SPACE, domains::BRILLOUIN_ZONE>>;
using cluster_exclusion_type = clustermapping::cluster_exclusion<ParametersType, DcaDataType>;
using cluster_exclusion_type = clustermapping::ClusterExclusion<ParametersType, DcaDataType>;
using double_counting_correction_type =
clustermapping::double_counting_correction<ParametersType, DcaDataType>;
using coarsegraining_sp_type = clustermapping::CoarsegrainingSp<ParametersType>;
Expand Down Expand Up @@ -137,7 +137,7 @@ DcaLoop<ParametersType, DcaDataType, MCIntegratorType, DIST>::DcaLoop(
: parameters(parameters_ref),
MOMS(MOMS_ref),
concurrency(concurrency_ref),
cluster_exclusion_obj(parameters, MOMS),
cluster_exclusion_obj(parameters),
double_counting_correction_obj(parameters, MOMS),
cluster_mapping_obj(parameters),
lattice_mapping_obj(parameters),
Expand Down Expand Up @@ -357,7 +357,7 @@ void DcaLoop<ParametersType, DcaDataType, MCIntegratorType, DIST>::perform_clust

profiler_type profiler("cluster-exclusion-step", "DCA", __LINE__);

cluster_exclusion_obj.execute();
cluster_exclusion_obj.execute(MOMS);
}

template <typename ParametersType, typename DcaDataType, typename MCIntegratorType, DistType DIST>
Expand Down
92 changes: 46 additions & 46 deletions include/dca/phys/dca_step/cluster_mapping/cluster_exclusion.hpp
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Original file line number Diff line number Diff line change
@@ -1,11 +1,12 @@
// Copyright (C) 2018 ETH Zurich
// Copyright (C) 2018 UT-Battelle, LLC
// Copyright (C) 2026 UT-Battelle, LLC
// All rights reserved.
//
// See LICENSE for terms of usage.
// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications.
//
// Author: Peter Staar (taa@zurich.ibm.com)
// Peter W. Doak (doakpw@ornl.gov)
//
// This class performs the cluster exclusion step.

Expand All @@ -31,11 +32,11 @@ namespace phys {
namespace clustermapping {
// dca::phys::clustermapping::

template <typename parameters_type, typename MOMS_type>
class cluster_exclusion {
template <class Parameters, class Data>
class ClusterExclusion {
public:
using profiler_type = typename parameters_type::profiler_type;
using concurrency_type = typename parameters_type::concurrency_type;
using profiler_type = typename Parameters::profiler_type;
using concurrency_type = typename Parameters::concurrency_type;

using t = func::dmn_0<domains::time_domain>;
using w = func::dmn_0<domains::frequency_domain>;
Expand All @@ -44,46 +45,44 @@ class cluster_exclusion {
using s = func::dmn_0<domains::electron_spin_domain>;
using nu = func::dmn_variadic<b, s>; // orbital-spin index

using CDA = ClusterDomainAliases<parameters_type::lattice_type::DIMENSION>;
using CDA = ClusterDomainAliases<Parameters::lattice_type::DIMENSION>;
using RClusterDmn = typename CDA::RClusterDmn;
using KClusterDmn = typename CDA::KClusterDmn;

public:
cluster_exclusion(parameters_type& parameters_ref, MOMS_type& MOMS_ref);
ClusterExclusion(Parameters& parameters_ref);

void execute();
void execute(Data& data);

private:
void compute_G0_K_w_cluster_excluded();
void compute_G0_R_t_cluster_excluded();
void compute_G0_K_w_cluster_excluded(Data& data);
void compute_G0_R_t_cluster_excluded(Data& data);

void plot_G0_R_t_cluster_excluded();
void plot_G0_R_t_cluster_excluded(Data& data);

private:
parameters_type& parameters;
MOMS_type& MOMS;
Parameters& parameters;
};

template <typename parameters_type, typename MOMS_type>
cluster_exclusion<parameters_type, MOMS_type>::cluster_exclusion(parameters_type& parameters_ref,
MOMS_type& MOMS_ref)
: parameters(parameters_ref), MOMS(MOMS_ref) {}
template <typename Parameters, typename Data>
ClusterExclusion<Parameters, Data>::ClusterExclusion(Parameters& parameters_ref)
: parameters(parameters_ref) {}

template <typename parameters_type, typename MOMS_type>
void cluster_exclusion<parameters_type, MOMS_type>::execute() {
compute_G0_K_w_cluster_excluded();
template <typename Parameters, typename Data>
void ClusterExclusion<Parameters, Data>::execute(Data& data) {
compute_G0_K_w_cluster_excluded(data);

compute_G0_R_t_cluster_excluded();
compute_G0_R_t_cluster_excluded(data);
}

/*
* G = G_0 + G_0*S*G = G_0 * (1 + S*G)
*
* G_0 = G*(1 + S*G)^-1
*/
template <typename parameters_type, typename MOMS_type>
void cluster_exclusion<parameters_type, MOMS_type>::compute_G0_K_w_cluster_excluded() {
profiler_type profiler(__FUNCTION__, "cluster_exclusion", __LINE__);
template <typename Parameters, typename Data>
void ClusterExclusion<Parameters, Data>::compute_G0_K_w_cluster_excluded(Data& data) {
profiler_type profiler(__FUNCTION__, "ClusterExclusion", __LINE__);

dca::linalg::Matrix<std::complex<double>, dca::linalg::CPU> G_matrix("G_matrix", nu::dmn_size());
dca::linalg::Matrix<std::complex<double>, dca::linalg::CPU> S_matrix("S_matrix", nu::dmn_size());
Expand All @@ -99,11 +98,11 @@ void cluster_exclusion<parameters_type, MOMS_type>::compute_G0_K_w_cluster_exclu
for (int K_ind = 0; K_ind < KClusterDmn::dmn_size(); K_ind++) {
for (int j = 0; j < nu::dmn_size(); j++)
for (int i = 0; i < nu::dmn_size(); i++)
G_matrix(i, j) = MOMS.G_k_w(i, j, K_ind, w_ind);
G_matrix(i, j) = data.G_k_w(i, j, K_ind, w_ind);

for (int j = 0; j < nu::dmn_size(); j++)
for (int i = 0; i < nu::dmn_size(); i++)
S_matrix(i, j) = MOMS.Sigma_cluster(i, j, K_ind, w_ind);
S_matrix(i, j) = data.Sigma_cluster(i, j, K_ind, w_ind);

for (int j = 0; j < nu::dmn_size(); j++)
for (int i = 0; i < nu::dmn_size(); i++)
Expand All @@ -130,39 +129,40 @@ void cluster_exclusion<parameters_type, MOMS_type>::compute_G0_K_w_cluster_exclu

for (int j = 0; j < nu::dmn_size(); j++)
for (int i = 0; i < nu::dmn_size(); i++)
MOMS.G0_k_w_cluster_excluded(i, j, K_ind, w_ind) = G0_matrix(i, j);
data.G0_k_w_cluster_excluded(i, j, K_ind, w_ind) = G0_matrix(i, j);
}
}
}

template <typename parameters_type, typename MOMS_type>
void cluster_exclusion<parameters_type, MOMS_type>::compute_G0_R_t_cluster_excluded() {
profiler_type profiler(__FUNCTION__, "cluster_exclusion", __LINE__);
template <typename Parameters, typename Data>
void ClusterExclusion<Parameters, Data>::compute_G0_R_t_cluster_excluded(Data& data) {
profiler_type profiler(__FUNCTION__, "ClusterExclusion", __LINE__);

MOMS.G0_k_w_cluster_excluded -= MOMS.G0_k_w;
data.G0_k_w_cluster_excluded -= data.G0_k_w;

{
math::transform::FunctionTransform<w, t>::execute(MOMS.G0_k_w_cluster_excluded,
MOMS.G0_k_t_cluster_excluded);
math::transform::FunctionTransform<w, t>::execute(data.G0_k_w_cluster_excluded,
data.G0_k_t_cluster_excluded);

MOMS.G0_k_t_cluster_excluded += MOMS.G0_k_t;
data.G0_k_t_cluster_excluded += data.G0_k_t;

math::transform::FunctionTransform<KClusterDmn, RClusterDmn>::execute(MOMS.G0_k_t_cluster_excluded,
MOMS.G0_r_t_cluster_excluded);
math::transform::FunctionTransform<KClusterDmn, RClusterDmn>::execute(
data.G0_k_t_cluster_excluded, data.G0_r_t_cluster_excluded);
}

MOMS.G0_k_w_cluster_excluded += MOMS.G0_k_w;
data.G0_k_w_cluster_excluded += data.G0_k_w;
}

template <typename parameters_type, typename MOMS_type>
void cluster_exclusion<parameters_type, MOMS_type>::plot_G0_R_t_cluster_excluded() {
template <typename Parameters, typename Data>
void ClusterExclusion<Parameters, Data>::plot_G0_R_t_cluster_excluded(Data& data) {
{
func::function<float, t> tmp("G0_k_t");

util::Plot plot("lines");
for (int R_ind = 0; R_ind < RClusterDmn::dmn_size(); R_ind++) {
for (int t_ind = 0; t_ind < t::dmn_size(); t_ind++)
tmp(t_ind) = MOMS.G0_k_t(0, 0, R_ind, t_ind);
// Method says R but this is k.
tmp(t_ind) = data.G0_k_t(0, 0, R_ind, t_ind);

plot.plot(tmp);
}
Expand All @@ -174,7 +174,7 @@ void cluster_exclusion<parameters_type, MOMS_type>::plot_G0_R_t_cluster_excluded
util::Plot plot("lines");
for (int R_ind = 0; R_ind < RClusterDmn::dmn_size(); R_ind++) {
for (int t_ind = 0; t_ind < t::dmn_size(); t_ind++)
tmp(t_ind) = MOMS.G0_k_t_cluster_excluded(0, 0, R_ind, t_ind);
tmp(t_ind) = data.G0_k_t_cluster_excluded(0, 0, R_ind, t_ind);

plot.plot(tmp);
}
Expand All @@ -186,15 +186,15 @@ void cluster_exclusion<parameters_type, MOMS_type>::plot_G0_R_t_cluster_excluded
util::Plot plot("lines");
for (int R_ind = 0; R_ind < RClusterDmn::dmn_size(); R_ind++) {
for (int t_ind = 0; t_ind < t::dmn_size(); t_ind++)
tmp(t_ind) = MOMS.G0_r_t_cluster_excluded(0, 0, R_ind, t_ind);
tmp(t_ind) = data.G0_r_t_cluster_excluded(0, 0, R_ind, t_ind);

plot.plot(tmp);
}
}
}

} // clustermapping
} // phys
} // dca
} // namespace clustermapping
} // namespace phys
} // namespace dca

#endif // DCA_PHYS_DCA_STEP_CLUSTER_MAPPING_CLUSTER_EXCLUSION_HPP
#endif // DCA_PHYS_DCA_STEP_CLUSTER_MAPPING_CLUSTEREXCLUSION_HPP