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cur eff ham
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@hczhai
hczhai committed Nov 13, 2024
1 parent 215019e commit 10b7e8e
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Showing 2 changed files with 84 additions and 48 deletions.
127 changes: 79 additions & 48 deletions src/dmrg/sweep_algorithm.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -113,6 +113,9 @@ template <typename S, typename FL, typename FLS> struct DMRG {
size_t sweep_max_pket_size = 0;
size_t sweep_max_eff_ham_size = 0;
size_t sweep_max_eff_wfn_size = 0;
shared_ptr<EffectiveHamiltonian<S, FL>> current_eff_ham = nullptr;
shared_ptr<EffectiveHamiltonian<S, FL, MultiMPS<S, FL>>>
current_multi_eff_ham = nullptr;
int davidson_def_min_size = 2;
int davidson_def_max_size = 50;
double tprt = 0, teig = 0, teff = 0, tmve = 0, tblk = 0, tdm = 0, tsplt = 0,
Expand Down Expand Up @@ -767,13 +770,18 @@ template <typename S, typename FL, typename FLS> struct DMRG {
<< Parsing::to_string(isweep) << "." << Parsing::to_string(i);
h_eff->seq_filename = ss.str();
}
size_t current_eff_ham_size =
metric_me == nullptr
? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() + h_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size,
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory());
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size = h_eff->ket->total_memory;
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size, h_eff->ket->total_memory);
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
current_eff_ham = h_eff;
callback_()->compute("DMRG::sweep::iter.eff_ham", iprint);
current_eff_ham = nullptr;
teff += _t.get_time();
pdi = h_eff->eigs(m_eff, iprint >= 3, davidson_conv_thrd,
davidson_rel_conv_thrd, davidson_max_iter,
Expand Down Expand Up @@ -1212,13 +1220,18 @@ template <typename S, typename FL, typename FLS> struct DMRG {
<< Parsing::to_string(isweep) << "." << Parsing::to_string(i);
h_eff->seq_filename = ss.str();
}
size_t current_eff_ham_size =
metric_me == nullptr
? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() + h_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size,
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory());
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size = h_eff->ket->total_memory;
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size, h_eff->ket->total_memory);
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
current_eff_ham = h_eff;
callback_()->compute("DMRG::sweep::iter.eff_ham", iprint);
current_eff_ham = nullptr;
teff += _t.get_time();
pdi = h_eff->eigs(m_eff, iprint >= 3, davidson_conv_thrd,
davidson_rel_conv_thrd, davidson_max_iter,
Expand Down Expand Up @@ -1841,21 +1854,23 @@ template <typename S, typename FL, typename FLS> struct DMRG {
// create h_eff last to allow delayed contraction
h_eff = me->multi_eff_ham(
fuse_left ? FuseTypes::FuseL : FuseTypes::FuseR, forward, true);
size_t current_eff_ham_size =
h_eff->op->get_total_memory() + x_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size, h_eff->op->get_total_memory() +
x_eff->op->get_total_memory());
sweep_max_eff_wfn_size = max(
sweep_max_eff_wfn_size,
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size =
accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
}) +
accumulate(
x_eff->ket.begin(), x_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FC>> y) {
return x + y->total_memory;
}));
accumulate(
x_eff->ket.begin(), x_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FC>> y) {
return x + y->total_memory;
});
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
} else {
if (metric_me != nullptr)
m_eff = metric_me->multi_eff_ham(fuse_left ? FuseTypes::FuseL
Expand All @@ -1869,19 +1884,23 @@ template <typename S, typename FL, typename FLS> struct DMRG {
i, mket,
dynamic_pointer_cast<MultiMPS<S, FLS>>(context_ket), 1,
fuse_left, true, false, true, false);
size_t current_eff_ham_size =
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size,
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory());
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size = accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
});
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size,
accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
}));
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
}
current_multi_eff_ham = h_eff;
callback_()->compute("DMRG::sweep::iter.eff_ham", iprint);
current_multi_eff_ham = nullptr;
teff += _t.get_time();
if (x_eff != nullptr)
pdi = EffectiveFunctions<S, FL>::eigs_mixed(
Expand Down Expand Up @@ -2367,21 +2386,23 @@ template <typename S, typename FL, typename FLS> struct DMRG {
if (cpx_me != nullptr) {
x_eff = cpx_me->multi_eff_ham(FuseTypes::FuseLR, forward, true);
h_eff = me->multi_eff_ham(FuseTypes::FuseLR, forward, true);
size_t current_eff_ham_size =
h_eff->op->get_total_memory() + x_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size, h_eff->op->get_total_memory() +
x_eff->op->get_total_memory());
sweep_max_eff_wfn_size = max(
sweep_max_eff_wfn_size,
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size =
accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
}) +
accumulate(
x_eff->ket.begin(), x_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FC>> y) {
return x + y->total_memory;
}));
accumulate(
x_eff->ket.begin(), x_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FC>> y) {
return x + y->total_memory;
});
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
} else {
if (metric_me != nullptr)
m_eff =
Expand All @@ -2393,19 +2414,23 @@ template <typename S, typename FL, typename FLS> struct DMRG {
i, mket,
dynamic_pointer_cast<MultiMPS<S, FLS>>(context_ket), 2,
true, true, false, true, false);
size_t current_eff_ham_size =
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory();
sweep_max_eff_ham_size =
max(sweep_max_eff_ham_size,
metric_me == nullptr ? h_eff->op->get_total_memory()
: m_eff->op->get_total_memory() +
h_eff->op->get_total_memory());
max(sweep_max_eff_ham_size, current_eff_ham_size);
size_t current_eff_wfn_size = accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
});
sweep_max_eff_wfn_size =
max(sweep_max_eff_wfn_size,
accumulate(
h_eff->ket.begin(), h_eff->ket.end(), (size_t)0,
[](size_t x, shared_ptr<SparseMatrixGroup<S, FL>> y) {
return x + y->total_memory;
}));
max(sweep_max_eff_wfn_size, current_eff_wfn_size);
}
current_multi_eff_ham = h_eff;
callback_()->compute("DMRG::sweep::iter.eff_ham", iprint);
current_multi_eff_ham = nullptr;
teff += _t.get_time();
if (x_eff != nullptr)
pdi = EffectiveFunctions<S, FL>::eigs_mixed(
Expand Down Expand Up @@ -3126,6 +3151,8 @@ template <typename S, typename FL, typename FLS> struct DMRG {
uint64_t tt[2] = {(uint64_t)sweep_max_eff_ham_size_pm,
(uint64_t)sweep_max_eff_wfn_size_pm};
comm->reduce_max_optional(&tt[0], 2, comm->root);
sweep_max_eff_ham_size_pm = tt[0];
sweep_max_eff_wfn_size_pm = tt[1];
}
size_t dmain = frame_<FPS>()->peak_used_memory[0];
size_t dseco = frame_<FPS>()->peak_used_memory[1];
Expand Down Expand Up @@ -5118,6 +5145,8 @@ template <typename S, typename FL, typename FLS> struct Linear {
(uint64_t)sweep_max_eff_wfn_size_pm};
lme->para_rule->comm->reduce_max_optional(
&tt[0], 2, lme->para_rule->comm->root);
sweep_max_eff_ham_size_pm = tt[0];
sweep_max_eff_wfn_size_pm = tt[1];
}
size_t dmain = frame_<FPS>()->peak_used_memory[0];
size_t dseco = frame_<FPS>()->peak_used_memory[1];
Expand Down Expand Up @@ -6442,6 +6471,8 @@ struct Expect {
uint64_t tt[2] = {(uint64_t)sweep_max_eff_ham_size_pm,
(uint64_t)sweep_max_eff_wfn_size_pm};
comm->reduce_max_optional(&tt[0], 2, comm->root);
sweep_max_eff_ham_size_pm = tt[0];
sweep_max_eff_wfn_size_pm = tt[1];
}
size_t dmain = frame_<FPS>()->peak_used_memory[0];
size_t dseco = frame_<FPS>()->peak_used_memory[1];
Expand Down
5 changes: 5 additions & 0 deletions src/pybind/pybind_dmrg.hpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -1340,6 +1340,11 @@ void bind_fl_dmrg(py::module &m) {
&DMRG<S, FL, FLS>::sweep_max_pket_size)
.def_readwrite("sweep_max_eff_ham_size",
&DMRG<S, FL, FLS>::sweep_max_eff_ham_size)
.def_readwrite("sweep_max_eff_wfn_size",
&DMRG<S, FL, FLS>::sweep_max_eff_wfn_size)
.def_readwrite("current_eff_ham", &DMRG<S, FL, FLS>::current_eff_ham)
.def_readwrite("current_multi_eff_ham",
&DMRG<S, FL, FLS>::current_multi_eff_ham)
.def_readwrite("store_wfn_spectra",
&DMRG<S, FL, FLS>::store_wfn_spectra)
.def_readwrite("store_seq_data", &DMRG<S, FL, FLS>::store_seq_data)
Expand Down

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