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DF_Helper: generalizes metric contraction blocking procedures
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@schiebermc
schiebermc committed Feb 15, 2018
1 parent e280427 commit ecb4bc0
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Showing 2 changed files with 36 additions and 68 deletions.
102 changes: 34 additions & 68 deletions psi4/src/psi4/lib3index/df_helper.cc
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Expand Up @@ -877,7 +877,7 @@ void DF_Helper::compute_dense_Qpq_blocking_Q(const size_t start, const size_t st
size_t block_size = end - begin + 1;

// stripe the buffer
::memset(Mp, 0, sizeof(double) * block_size * nao_ * nao_);
std::fill (Mp, Mp + block_size * nao_ * nao_, 0);

// prepare eri buffers
int rank = 0;
Expand Down Expand Up @@ -1200,41 +1200,43 @@ std::string DF_Helper::compute_metric(double pow) {
}
return return_metfile(pow);
}
void DF_Helper::contract_metric_Qpq(std::string file, double* metp, double* Mp, double* Fp, const size_t tots) {

std::string getf = std::get<0>(files_[file]);
std::string putf = std::get<1>(files_[file]);

size_t Q = std::get<0>(sizes_[getf]);
size_t l = std::get<1>(sizes_[getf]);
size_t r = std::get<2>(sizes_[getf]);
size_t count = 0;
size_t maxim = 0;

std::string op = "wb";
void DF_Helper::metric_contraction_blocking(std::vector<std::pair<size_t, size_t>>& steps,
size_t blocking_index, size_t block_sizes, size_t total_mem, size_t memory_factor, size_t memory_bump) {

// determine blocking, block through l
std::vector<std::pair<size_t, size_t>> steps;
for (size_t i = 0; i < l; i++) {
count++;
if (tots < count * Q * r || i == l - 1) {
if (count == 1 && i != l - 1) {
for (size_t i = 0, count = 1; i < blocking_index; i++, count++) {
if (total_mem < count * block_sizes || i == blocking_index - 1) {
if (count == 1 && i != blocking_index - 1) {
std::stringstream error;
error << "DF_Helper:contract_metric: not enough memory.";
error << "DF_Helper:contract_metric: not enough memory, ";
error << "needs at least " << ((count * block_sizes) * memory_factor + memory_bump) / 1e9 * 8. << "GB";
throw PSIEXCEPTION(error.str().c_str());
}
if (tots < count * Q * r) {
maxim = (maxim < count ? count - 1 : maxim);
if (i == blocking_index - 1) {
steps.push_back(std::make_pair(i - count + 1, i));
} else {
steps.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else {
maxim = (maxim < count ? count : maxim);
steps.push_back(std::make_pair(i - count + 1, i));
}
count = 0;
}
}

}

void DF_Helper::contract_metric_Qpq(std::string file, double* metp, double* Mp, double* Fp, const size_t total_mem) {

std::string getf = std::get<0>(files_[file]);
std::string putf = std::get<1>(files_[file]);

size_t Q = std::get<0>(sizes_[getf]);
size_t l = std::get<1>(sizes_[getf]);
size_t r = std::get<2>(sizes_[getf]);

std::string op = "wb";
std::vector<std::pair<size_t, size_t>> steps;
metric_contraction_blocking(steps, l, Q * r, total_mem, 2, naux_ * naux_);

for (size_t i = 0; i < steps.size(); i++) {
size_t begin = std::get<0>(steps[i]);
size_t end = std::get<1>(steps[i]);
Expand All @@ -1249,42 +1251,23 @@ void DF_Helper::contract_metric_Qpq(std::string file, double* metp, double* Mp,

}

void DF_Helper::contract_metric(std::string file, double* metp, double* Mp, double* Fp, const size_t tots) {
void DF_Helper::contract_metric(std::string file, double* metp, double* Mp, double* Fp, const size_t total_mem) {

std::string getf = std::get<0>(files_[file]);
std::string putf = std::get<1>(files_[file]);

size_t a0 = std::get<0>(sizes_[getf]);
size_t a1 = std::get<1>(sizes_[getf]);
size_t a2 = std::get<2>(sizes_[getf]);
size_t count = 0;
size_t maxim = 0;

std::string op = "wb";
std::vector<std::pair<size_t, size_t>> steps;

// contract in steps
if (std::get<2>(transf_[file])) {

// determine blocking
// both pqQ and pQq formats block through p, which is index 0
std::vector<std::pair<size_t, size_t>> steps;
for (size_t i = 0; i < a0; i++) {
count++;
if (tots < count * a1 * a2 || i == a0 - 1) {
if (count == 1 && i != a0 - 1) {
std::stringstream error;
error << "DF_Helper:contract_metric: not enough memory.";
throw PSIEXCEPTION(error.str().c_str());
}
if (tots < count * a1 * a2) {
maxim = (maxim < count ? count - 1 : maxim);
steps.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else {
maxim = (maxim < count ? count : maxim);
steps.push_back(std::make_pair(i - count + 1, i));
}
count = 0;
}
}
metric_contraction_blocking(steps, a0, a1 * a2, total_mem, 2, naux_ * naux_);

// grab val, the inner contractions are different depending on the form
size_t val = std::get<2>(transf_[file]);
Expand All @@ -1310,28 +1293,10 @@ void DF_Helper::contract_metric(std::string file, double* metp, double* Mp, doub
}

} else {

// determine blocking
// the Qpq format blocks through p, which is index 1
std::vector<std::pair<size_t, size_t>> steps;
for (size_t i = 0; i < a1; i++) {
count++;
if (tots < count * a0 * a2 || i == a1 - 1) {
if (count == 1 && i != a1 - 1) {
std::stringstream error;
error << "DF_Helper:contract_metric: not enough memory.";
throw PSIEXCEPTION(error.str().c_str());
}
if (tots < count * a0 * a2) {
maxim = (maxim < count ? count - 1 : maxim);
steps.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else {
maxim = (maxim < count ? count : maxim);
steps.push_back(std::make_pair(i - count + 1, i));
}
count = 0;
}
}
metric_contraction_blocking(steps, a1, a0 * a2, total_mem, 2, naux_ * naux_);

for (size_t i = 0; i < steps.size(); i++) {
size_t begin = std::get<0>(steps[i]);
Expand All @@ -1356,6 +1321,7 @@ void DF_Helper::contract_metric_AO_core(double* Qpq, double* metp) {
C_DGEMM('N', 'N', naux_, mi, naux_, 1.0, metp, naux_, &Qpq[skips], mi, 0.0, &Ppq_[skips], mi);
}
}

void DF_Helper::contract_metric_AO_core_symm(double* Qpq, double* metp, size_t begin, size_t end) {
// loop and contract
size_t startind = symm_agg_sizes_[begin] * naux_;
Expand Down
2 changes: 2 additions & 0 deletions psi4/src/psi4/lib3index/df_helper.h
View file
Expand Up @@ -320,6 +320,8 @@ class DF_Helper {
std::vector<std::pair<size_t, size_t>>& b);
std::pair<size_t, size_t> Qshell_blocks_for_transform(const size_t mem, size_t wtmp, size_t wfinal,
std::vector<std::pair<size_t, size_t>>& b);
void metric_contraction_blocking(std::vector<std::pair<size_t, size_t>>& steps,
size_t blocking_index, size_t block_sizes, size_t total_mem, size_t memory_factor, size_t memory_bump);

// => Schwarz Screening <=
std::vector<size_t> schwarz_fun_mask_;
Expand Down

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