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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2018 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
#include "dfhelper.h"
#include "psi4/psi4-dec.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libfock/jk.h"
#include "psi4/libmints/integral.h"
#include "psi4/libmints/vector.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/basisset.h"
#include "psi4/libmints/twobody.h"
#include "psi4/libmints/sieve.h"
#include "psi4/lib3index/dftensor.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/libqt/qt.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libpsio/psio.h"
#include "psi4/libpsio/aiohandler.h"
#include <unistd.h>
#ifdef _OPENMP
#include <omp.h>
#endif
namespace psi {
DFHelper::DFHelper(std::shared_ptr<BasisSet> primary, std::shared_ptr<BasisSet> aux) {
primary_ = primary;
aux_ = aux;
nao_ = primary_->nbf();
naux_ = aux_->nbf();
prepare_blocking();
}
DFHelper::~DFHelper() {
clear_all();
}
void DFHelper::prepare_blocking() {
Qshells_ = aux_->nshell();
pshells_ = primary_->nshell();
Qshell_aggs_.reserve(Qshells_ + 1);
pshell_aggs_.reserve(pshells_ + 1);
// Aux shell blocking
Qshell_max_ = aux_->max_function_per_shell();
Qshell_aggs_[0] = 0;
for (size_t i = 0, shell_size; i < Qshells_; i++) {
Qshell_aggs_[i + 1] = Qshell_aggs_[i] + aux_->shell(i).nfunction();
}
// AO shell blocking
pshell_aggs_[0] = 0;
for (size_t i = 0; i < pshells_; i++){
pshell_aggs_[i + 1] = pshell_aggs_[i] + primary_->shell(i).nfunction();
}
}
void DFHelper::AO_filename_maker(size_t i) {
std::string name = start_filename("dfh.AO" + std::to_string(i));
AO_names_.push_back(name);
AO_files_[name] = name;
}
std::string DFHelper::start_filename(std::string start){
#include <cstdlib>
std::string name = PSIOManager::shared_object()->get_default_path();
name += start + "." + std::to_string(getpid());
name += "." + primary_->molecule()->name() + ".";
name += std::to_string(rand()) + "." + ".dat";
return name;
}
void DFHelper::filename_maker(std::string name, size_t a0, size_t a1, size_t a2, size_t op) {
std::string pfilename = start_filename("dfh.p" + name);
std::string filename = start_filename("dfh" + name);
std::tuple<std::string, std::string> files(pfilename.c_str(), filename.c_str());
files_[name] = files;
bool is_transf = transf_.count(name);
// direct_iaQ is special, because it has two different sizes
if(direct_iaQ_ && is_transf){
sizes_[pfilename] = std::make_tuple(a0, a1, a2);
sizes_[filename ] = std::make_tuple(a1, a2, a0);
} else {
// op = (0 if Qpq, 1 if pQq, 2 if pqQ)
std::tuple<size_t, size_t, size_t> sizes;
if (op == 0) {
sizes = std::make_tuple(a0, a1, a2);
} else if (op == 1){
sizes = std::make_tuple(a1, a0, a2);
} else {
sizes = std::make_tuple(a1, a2, a0);
}
sizes_[pfilename] = sizes;
sizes_[filename] = sizes;
}
}
void DFHelper::initialize() {
if(debug_) {
outfile->Printf("Entering DFHelper::initialize\n");
}
timer_on("DFH: initialize()");
// have the algorithm specified before init
if (method_.compare("DIRECT") && method_.compare("STORE") && method_.compare("DIRECT_iaQ")) {
std::stringstream error;
error << "DFHelper:initialize: specified method (" << method_ << ") is incorrect";
throw PSIEXCEPTION(error.str().c_str());
}
// workflow holders
direct_iaQ_ = (!method_.compare("DIRECT_iaQ") ? true : false);
direct_ = (!method_.compare("DIRECT") ? true : false);
// did we get enough memory for at least the metric?
if(naux_ * naux_ > memory_) {
std::stringstream error;
error << "DFHelper: The Coulomb metric requires at least " << naux_ * naux_ * 8 / (1024 * 1024 * 1024.0)
<< "[GiB]. We need that plus some more, but we only got " << memory_ * 8 / (1024 * 1024 * 1024.0) << "[GiB].";
throw PSIEXCEPTION(error.str().c_str());
}
// if metric power is not zero, prepare it
if (!(std::fabs(mpower_ - 0.0) < 1e-13)) (hold_met_ ? prepare_metric_core() : prepare_metric());
// prepare sparsity masks
timer_on("DFH: sparsity prep");
prepare_sparsity();
timer_off("DFH: sparsity prep");
// figure out AO_core
AO_core();
// prepare AOs for STORE method
if (AO_core_) {
prepare_AO_core();
if (do_wK_) {
std::stringstream error;
error << "DFHelper: not equipped to do wK";
throw PSIEXCEPTION(error.str().c_str());
// TODO prepare_AO_wK_core();
}
} else if (!direct_ && !direct_iaQ_) {
prepare_AO();
if (do_wK_) {
std::stringstream error;
error << "DFHelper: not equipped to do wK";
throw PSIEXCEPTION(error.str().c_str());
// TODO prepare_AO_wK();
}
}
built_ = true;
timer_off("DFH: initialize()");
if(debug_) {
outfile->Printf("Exiting DFHelper::initialize\n");
}
}
void DFHelper::AO_core() {
size_t required;
if(direct_iaQ_) {
// the direct_iaQ method does not use sparse storage
// if do_wK added to code, the following will need to be changed to match
required = naux_ * nao_ * nao_ ;
} else {
// total size of sparse AOs
required = ( do_wK_ ? 3 * big_skips_[nao_] : big_skips_[nao_]);
}
// C_buffers (conservative estimate since I do not have max_nocc TODO)
required += nthreads_ * nao_ * nao_;
// Tmp buffers (again, I do not have max_nocc TODO)
required += 3 * nao_ * nao_ * Qshell_max_;
// a fraction of memory to use, do we want it as an option?
double fraction_of_memory = 0.8;
if (memory_ * fraction_of_memory < required) AO_core_ = false;
if (print_lvl_ > 0) {
outfile->Printf(" DFHelper Memory: AOs need %.3f [GiB]; user supplied %.3f [GiB]. ",
(required / fraction_of_memory * 8 / (1024 * 1024 * 1024.0)),
(memory_ * 8 / (1024 * 1024 * 1024.0)));
outfile->Printf("%s in-core AOs.\n\n", (memory_ * fraction_of_memory < required) ? "Turning off" : "Using");
}
}
void DFHelper::print_header() {
outfile->Printf(" ==> DFHelper <==\n");
outfile->Printf(" nao: %11ld\n", nao_);
outfile->Printf(" naux: %11ld\n", naux_);
outfile->Printf(" Schwarz cutoff: %11.0E\n", cutoff_);
outfile->Printf(" Mask sparsity (%%): %11.0f\n", 100. * ao_sparsity());
outfile->Printf(" DFH Avail. Memory [GiB]: %11.3f\n", (memory_ * 8L) / ((double) (1024L * 1024L * 1024L)));
outfile->Printf(" OpenMP threads: %11d\n", nthreads_);
outfile->Printf(" Algorithm: %11s\n", method_.c_str());
outfile->Printf(" AO_core: %11s\n", (AO_core_ ? "True" : "False"));
outfile->Printf(" MO_core: %11s\n", (MO_core_ ? "True" : "False"));
outfile->Printf(" Hold Metric: %11s\n", (hold_met_ ? "True" : "False"));
outfile->Printf(" Metric Power: %11.0E\n", mpower_);
outfile->Printf(" Fitting condition: %11.0E\n", condition_);
outfile->Printf(" Q Shell Max: %11d\n", (int) Qshell_max_);
outfile->Printf("\n\n");
}
void DFHelper::prepare_sparsity() {
// prep info vectors
std::vector<double> shell_max_vals(pshells_ * pshells_, 0.0);
std::vector<double> fun_max_vals(nao_ * nao_, 0.0);
schwarz_shell_mask_.reserve(pshells_ * pshells_);
schwarz_fun_mask_.reserve(nao_ * nao_);
symm_ignored_columns_.reserve(nao_);
symm_big_skips_.reserve(nao_ + 1);
symm_small_skips_.reserve(nao_);
small_skips_.reserve(nao_ + 1);
big_skips_.reserve(nao_ + 1);
// prepare eri buffers
size_t nthreads = (nthreads_ == 1 ? 1 : 2); // for now
auto rifactory = std::make_shared<IntegralFactory>(primary_, primary_, primary_, primary_);
std::vector<std::shared_ptr<TwoBodyAOInt>> eri(nthreads);
std::vector<const double*> buffer(nthreads);
int rank = 0;
#pragma omp parallel for private(rank) num_threads(nthreads) if (nao_ > 1000)
for (size_t i = 0; i < nthreads; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
eri[rank] = std::shared_ptr<TwoBodyAOInt>(rifactory->eri());
buffer[rank] = eri[rank]->buffer();
}
double val, max_val = 0.0;
size_t MU, NU, mu, nu, omu, onu, nummu, numnu, index;
#pragma omp parallel for private(MU, NU, mu, nu, omu, onu, nummu, numnu, index, val, \
rank) num_threads(nthreads) if (nao_ > 1000) schedule(guided) reduction(max:max_val)
for (MU = 0; MU < pshells_; ++MU) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
nummu = primary_->shell(MU).nfunction();
for (NU = 0; NU <= MU; ++NU) {
numnu = primary_->shell(NU).nfunction();
eri[rank]->compute_shell(MU, NU, MU, NU);
for (mu = 0; mu < nummu; ++mu) {
omu = primary_->shell(MU).function_index() + mu;
for (nu = 0; nu < numnu; ++nu) {
onu = primary_->shell(NU).function_index() + nu;
if (omu >= onu) {
index = mu * (numnu * nummu * numnu + numnu) + nu * (nummu * numnu + 1);
val = fabs(buffer[rank][index]);
max_val = std::max(val, max_val);
if (shell_max_vals[MU * pshells_ + NU] <= val) {
shell_max_vals[MU * pshells_ + NU] = val;
shell_max_vals[NU * pshells_ + MU] = val;
}
if (fun_max_vals[omu * nao_ + onu] <= val) {
fun_max_vals[omu * nao_ + onu] = val;
fun_max_vals[onu * nao_ + omu] = val;
}
}
}
}
}
}
// get screening tolerance
double tolerance = cutoff_ * cutoff_ / max_val;
//#pragma omp parallel for simd num_threads(nthreads_) schedule(static)
for (size_t i = 0; i < pshells_ * pshells_; i++) schwarz_shell_mask_[i] = (shell_max_vals[i] < tolerance ? 0 : 1);
//#pragma omp parallel for private(count) num_threads(nthreads_)
for (size_t i = 0, count = 0; i < nao_; i++) {
count = 0;
for (size_t j = 0; j < nao_; j++) {
if (fun_max_vals[i * nao_ + j] >= tolerance) {
count++;
schwarz_fun_mask_[i * nao_ + j] = count;
} else
schwarz_fun_mask_[i * nao_ + j] = 0;
}
small_skips_[i] = count;
}
// build indexing skips for sparse, non-symmetric pQq integrals
// big_skips: outer indexing jumps. for the p index
// small_skips: size of q for each p index.
big_skips_[0] = 0;
size_t coltots = 0;
for (size_t j = 0; j < nao_; j++) {
size_t cols = small_skips_[j];
size_t size = cols * naux_;
coltots += cols;
big_skips_[j + 1] = size + big_skips_[j];
}
small_skips_[nao_] = coltots;
// build indexing skips for sparse, symmetric pQq integrals
// symm_big_skips: outer indexing jumps. for the p index
// symm_ignored_columns: number of columns that should be ignored, for a given p index,
// due to triangular symmetry
// symm_small_skips: size of q for each p index, technically small_skips[p] - symm_ignored_columns[p]
for (size_t i = 0; i < nao_; i++) {
size_t size = 0;
size_t skip = 0;
for (size_t j = 0; j < nao_; j++) {
if (schwarz_fun_mask_[i * nao_ + j]) {
(j >= i ? size++ : skip++);
}
}
symm_small_skips_[i] = size;
symm_ignored_columns_[i] = skip;
}
symm_big_skips_[0] = 0;
for (size_t i = 1; i < nao_ + 1; i++) {
symm_big_skips_[i] = symm_big_skips_[i - 1] + symm_small_skips_[i - 1] * naux_;
}
}
void DFHelper::prepare_AO() {
// prepare eris
size_t rank = 0;
std::shared_ptr<BasisSet> zero = BasisSet::zero_ao_basis_set();
auto rifactory = std::make_shared<IntegralFactory>(aux_, zero, primary_, primary_);
std::vector<std::shared_ptr<TwoBodyAOInt>> eri(nthreads_);
#pragma omp parallel for schedule(static) num_threads(nthreads_) private(rank)
for (size_t i = 0; i < nthreads_; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
eri[rank] = std::shared_ptr<TwoBodyAOInt>(rifactory->eri());
}
// gather blocking info
std::vector<std::pair<size_t, size_t>> psteps;
std::pair<size_t, size_t> plargest = pshell_blocks_for_AO_build(memory_, 0, psteps);
// declare largest necessary
std::vector<double> M;
std::vector<double> F;
std::vector<double> metric;
M.reserve(std::get<0>(plargest) / 2); // there was a factor of two built in
F.reserve(std::get<0>(plargest) / 2);
double* Mp = M.data();
double* Fp = F.data();
// grab metric
double* metp;
if (!hold_met_) {
metric.reserve(naux_ * naux_);
metp = metric.data();
std::string filename = return_metfile(mpower_);
get_tensor_(std::get<0>(files_[filename]), metp, 0, naux_ - 1, 0, naux_ - 1);
} else
metp = metric_prep_core(mpower_);
// prepare files
AO_filename_maker(1);
AO_filename_maker(2);
std::string putf = AO_files_[AO_names_[1]];
std::string op = "ab";
// Contract metric according to previously calculated scheme
size_t count = 0;
for (size_t i = 0; i < psteps.size(); i++) {
// setup
size_t start = std::get<0>(psteps[i]);
size_t stop = std::get<1>(psteps[i]);
size_t begin = pshell_aggs_[start];
size_t end = pshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
size_t size = big_skips_[end + 1] - big_skips_[begin];
// compute
timer_on("DFH: Total Workflow");
timer_on("DFH: AO Construction");
compute_sparse_pQq_blocking_p(start, stop, Mp, eri);
timer_off("DFH: AO Construction");
// loop and contract
timer_on("DFH: AO-Met. Contraction");
#pragma omp parallel for num_threads(nthreads_) schedule(guided)
for (size_t j = 0; j < block_size; j++) {
size_t mi = small_skips_[begin + j];
size_t skips = big_skips_[begin + j] - big_skips_[begin];
C_DGEMM('N', 'N', naux_, mi, naux_, 1.0, metp, naux_, &Mp[skips], mi, 0.0, &Fp[skips], mi);
}
timer_off("DFH: AO-Met. Contraction");
timer_off("DFH: Total Workflow");
// put
put_tensor_AO(putf, Fp, size, count, op);
count += size;
}
}
void DFHelper::prepare_AO_core() {
// get each thread an eri object
size_t rank = 0;
std::shared_ptr<BasisSet> zero = BasisSet::zero_ao_basis_set();
auto rifactory = std::make_shared<IntegralFactory>(aux_, zero, primary_, primary_);
std::vector<std::shared_ptr<TwoBodyAOInt>> eri(nthreads_);
#pragma omp parallel for schedule(static) num_threads(nthreads_) private(rank)
for (size_t i = 0; i < nthreads_; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
eri[rank] = std::shared_ptr<TwoBodyAOInt>(rifactory->eri());
}
// determine blocking
std::vector<std::pair<size_t, size_t>> psteps;
std::pair<size_t, size_t> plargest = pshell_blocks_for_AO_build(memory_, 1, psteps);
// allocate final AO vector
if (direct_iaQ_) {
Ppq_.reserve(naux_ * nao_ * nao_);
} else {
Ppq_.reserve(big_skips_[nao_]);
}
// outfile->Printf("\n ==> Begin AO Blocked Construction <==\n\n");
if (direct_iaQ_ || direct_) {
timer_on("DFH: AO Construction");
if(direct_iaQ_) {
compute_dense_Qpq_blocking_Q(0, Qshells_ - 1, &Ppq_[0], eri);
} else {
compute_sparse_pQq_blocking_p(0, pshells_ - 1, &Ppq_[0], eri);
}
timer_off("DFH: AO Construction");
} else {
// declare sparse buffer
std::vector<double> Qpq;
Qpq.reserve(std::get<0>(plargest));
double* Mp = Qpq.data();
double* metp;
std::vector<double> metric;
if (!hold_met_) {
metric.reserve(naux_ * naux_);
metp = metric.data();
std::string filename = return_metfile(mpower_);
get_tensor_(std::get<0>(files_[filename]), metp, 0, naux_ - 1, 0, naux_ - 1);
} else
metp = metric_prep_core(mpower_);
for (size_t i = 0; i < psteps.size(); i++) {
size_t start = std::get<0>(psteps[i]);
size_t stop = std::get<1>(psteps[i]);
size_t begin = pshell_aggs_[start];
size_t end = pshell_aggs_[stop + 1] - 1;
// compute
timer_on("DFH: AO Construction");
compute_sparse_pQq_blocking_p_symm(start, stop, Mp, eri);
timer_off("DFH: AO Construction");
// contract metric
timer_on("DFH: AO-Met. Contraction");
contract_metric_AO_core_symm(Mp, metp, begin, end);
timer_off("DFH: AO-Met. Contraction");
}
// no more need for metrics
if (hold_met_) metrics_.clear();
}
// outfile->Printf("\n ==> End AO Blocked Construction <==");
}
std::pair<size_t, size_t> DFHelper::pshell_blocks_for_AO_build(const size_t mem, size_t symm,
std::vector<std::pair<size_t, size_t>>& b) {
size_t full_3index = (symm ? big_skips_[nao_] : 0);
size_t constraint, end, begin, current, block_size, tmpbs, total, count, largest;
block_size = tmpbs = total = count = largest = 0;
for (size_t i = 0; i < pshells_; i++) {
count++;
begin = pshell_aggs_[i];
end = pshell_aggs_[i + 1] - 1;
tmpbs += end - begin + 1;
if (symm) {
// in-core symmetric
// get current cost of this block of AOs and add it to the total
// the second buffer is accounted for with full AO_core
current = symm_big_skips_[end + 1] - symm_big_skips_[begin];
total += current;
} else {
// on-disk
// get current cost of this block of AOs and add it to the total
// count current twice, for both pre and post contracted buffers
current = big_skips_[end + 1] - big_skips_[begin];
total += 2 * current;
}
constraint = total;
constraint += full_3index;
constraint += (hold_met_ ? naux_ * naux_ : total);
if (constraint > mem || i == pshells_ - 1) {
if (count == 1 && i != pshells_ - 1) {
std::stringstream error;
error << "DFHelper: not enough memory for (p shell) AO blocking!"
<< " required memory: " << constraint * 8 / (1024 * 1024 * 1024.0) << "[GiB].";
throw PSIEXCEPTION(error.str().c_str());
}
if (constraint > mem) {
total -= current;
tmpbs -= end - begin + 1;
b.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else if (i == pshells_ - 1)
b.push_back(std::make_pair(i - count + 1, i));
if (largest < total) {
largest = total;
block_size = tmpbs;
}
count = 0;
total = 0;
tmpbs = 0;
}
}
// returns pair(largest buffer size, largest block size)
return std::make_pair(largest, block_size);
}
std::pair<size_t, size_t> DFHelper::Qshell_blocks_for_transform(const size_t mem, size_t wtmp, size_t wfinal,
std::vector<std::pair<size_t, size_t>>& b) {
size_t extra = (hold_met_ ? naux_ * naux_ : 0);
size_t end, begin, current, block_size, tmpbs, total, count, largest;
block_size = tmpbs = total = count = largest = 0;
for (size_t i = 0; i < Qshells_; i++) {
count++;
begin = Qshell_aggs_[i];
end = Qshell_aggs_[i + 1] - 1;
tmpbs += end - begin + 1;
if(direct_iaQ_) {
// the direct_iaQ method does not use sparse storage
current = (end - begin + 1) * nao_ * nao_;
total += current;
total = (AO_core_ ? naux_ * nao_ * nao_ : total);
} else {
current = (end - begin + 1) * small_skips_[nao_];
total += current;
total = (AO_core_ ? big_skips_[nao_] : total);
}
size_t constraint = total + (wtmp * nao_ + 2 * wfinal) * tmpbs + extra;
// AOs + worst half transformed + worst final
if (constraint > mem || i == Qshells_ - 1) {
if (count == 1 && i != Qshells_ - 1) {
std::stringstream error;
error << "DFHelper: not enough memory for transformation blocking!";
throw PSIEXCEPTION(error.str().c_str());
}
if (constraint > mem) {
if (!AO_core_) total -= current;
tmpbs -= end - begin + 1;
b.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else if (i == Qshells_ - 1)
b.push_back(std::make_pair(i - count + 1, i));
if (block_size < tmpbs) {
block_size = tmpbs;
largest = total;
}
count = 0;
total = 0;
tmpbs = 0;
}
}
// returns pair(largest buffer size, largest block size)
return std::make_pair(largest, block_size);
}
std::tuple<size_t, size_t> DFHelper::Qshell_blocks_for_JK_build(
std::vector<std::pair<size_t, size_t>>& b, size_t max_nocc, bool lr_symmetric) {
// strategy here:
// 1. depending on lr_symmetric, T2 can either be the same as T1 or
// it can just be used as a Jtmp.
// 2. T3 is always used, includes C_buffers
// K tmps
size_t T1 = nao_ * max_nocc;
size_t T2 = (lr_symmetric ? nao_ * nao_ : nao_ * max_nocc);
// C_buffers
size_t T3 = std::max(nthreads_ * nao_ * nao_, nthreads_ * nao_ * max_nocc);
// total AO buffer size is max if core alg is used, otherwise init to 0
size_t total_AO_buffer = (AO_core_ ? big_skips_[nao_] : 0);
size_t block_size = 0, largest = 0;
for (size_t i = 0, tmpbs = 0, count = 1; i < Qshells_; i++, count++) {
// get shell info
size_t begin = Qshell_aggs_[i];
size_t end = Qshell_aggs_[i + 1] - 1;
// update AO buffer, block sizes
size_t current = (end - begin + 1) * small_skips_[nao_];
total_AO_buffer += (AO_core_ ? 0 : current);
tmpbs += end - begin + 1;
// compute total memory used by aggregate block
size_t constraint = total_AO_buffer + T1 * tmpbs + T3;
constraint += (lr_symmetric ? T2 : T2 * tmpbs);
if (constraint > memory_ || i == Qshells_ - 1) {
if (count == 1 && i != Qshells_ - 1) {
std::stringstream error;
error << "DFHelper: not enough memory for JK blocking!";
throw PSIEXCEPTION(error.str().c_str());
}
if (constraint > memory_) {
total_AO_buffer -= current;
tmpbs -= end - begin + 1;
b.push_back(std::make_pair(i - count + 1, i - 1));
i--;
} else if (i == Qshells_ - 1) {
b.push_back(std::make_pair(i - count + 1, i));
}
if (block_size < tmpbs) {
largest = total_AO_buffer;
block_size = tmpbs;
}
count = total_AO_buffer = tmpbs = 0;
}
}
// returns tuple(largest AO buffer size, largest Q block size)
return std::make_tuple(largest, block_size);
}
FILE* DFHelper::stream_check(std::string filename, std::string op) {
if (file_streams_.count(filename) == 0) {
file_streams_[filename] = std::make_shared<Stream>(filename, op);
}
return file_streams_[filename]->get_stream(op);
}
DFHelper::StreamStruct::StreamStruct(std::string filename, std::string op, bool activate){
op_ = op;
filename_ = filename;
if(activate) {
fp_ = fopen(filename.c_str(), op_.c_str());
open_ = true;
}
}
DFHelper::StreamStruct::StreamStruct(){
}
DFHelper::StreamStruct::~StreamStruct(){
fflush(fp_);
fclose(fp_);
std::remove(filename_.c_str());
}
FILE* DFHelper::StreamStruct::get_stream(std::string op){
if (op.compare(op_)) {
change_stream(op);
} else {
if(!open_) {
fp_ = fopen(filename_.c_str(), op_.c_str());
open_ = true;
}
}
return fp_;
}
void DFHelper::StreamStruct::change_stream(std::string op){
if(open_) {
close_stream();
}
op_ = op;
fp_ = fopen(filename_.c_str(), op_.c_str());
}
void DFHelper::StreamStruct::close_stream(){
fflush(fp_);
fclose(fp_);
}
void DFHelper::put_tensor(std::string file, double* b, std::pair<size_t, size_t> i0, std::pair<size_t, size_t> i1,
std::pair<size_t, size_t> i2, std::string op) {
// collapse to 2D, assume file has form (i1 | i2 i3)
size_t A2 = std::get<2>(sizes_[file]);
size_t sta0 = std::get<0>(i0);
size_t sto0 = std::get<1>(i0);
size_t sta1 = std::get<0>(i1);
size_t sto1 = std::get<1>(i1);
size_t sta2 = std::get<0>(i2);
size_t sto2 = std::get<1>(i2);
size_t a0 = sto0 - sta0 + 1;
size_t a1 = sto1 - sta1 + 1;
size_t a2 = sto2 - sta2 + 1;
// check contiguity (a2)
if (A2 == a2) {
put_tensor(file, b, sta0, sto0, a2 * sta1, a2 * (sto1 + 1) - 1, op);
} else { // loop (a0, a1)
for (size_t j = 0; j < a0; j++) {
for (size_t i = 0; i < a1; i++) {
put_tensor(file, &b[j * (a1 * a2) + i * a2], sta0 + j, sta0 + j, (i + sta1) * A2 + sta2,
(i + sta1) * A2 + sta2 + a2 - 1, op);
}
}
}
}
void DFHelper::put_tensor(std::string file, double* Mp, const size_t start1, const size_t stop1, const size_t start2,
const size_t stop2, std::string op) {
size_t a0 = stop1 - start1 + 1;
size_t a1 = stop2 - start2 + 1;
size_t A0 = std::get<0>(sizes_[file]);
size_t A1 = std::get<1>(sizes_[file]) * std::get<2>(sizes_[file]);
size_t st = A1 - a1;
// begin stream
FILE* fp = stream_check(file, op);
// adjust position
fseek(fp, (start1 * A1 + start2) * sizeof(double), SEEK_SET);
// is everything contiguous?
if (st == 0) {
size_t s = fwrite(&Mp[0], sizeof(double), a0 * a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:put_tensor: write error";
throw PSIEXCEPTION(error.str().c_str());
}
} else {
for (size_t i = start1; i < stop1; i++) {
// write
size_t s = fwrite(&Mp[i * a1], sizeof(double), a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:put_tensor: write error";
throw PSIEXCEPTION(error.str().c_str());
}
// advance stream
fseek(fp, st * sizeof(double), SEEK_CUR);
}
// manual last one
size_t s = fwrite(&Mp[(a0 - 1) * a1], sizeof(double), a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:put_tensor: write error";
throw PSIEXCEPTION(error.str().c_str());
}
}
}
void DFHelper::put_tensor_AO(std::string file, double* Mp, size_t size, size_t start, std::string op) {
// begin stream
FILE* fp = stream_check(file, op);
// adjust position
fseek(fp, start, SEEK_SET);
// everything is contiguous
size_t s = fwrite(&Mp[0], sizeof(double), size, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:put_tensor_AO: write error";
throw PSIEXCEPTION(error.str().c_str());
}
}
void DFHelper::get_tensor_AO(std::string file, double* Mp, size_t size, size_t start) {
// begin stream
FILE* fp = stream_check(file, "rb");
// adjust position
fseek(fp, start * sizeof(double), SEEK_SET);
// everything is contiguous
size_t s = fread(&Mp[0], sizeof(double), size, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:get_tensor_AO: read error";
throw PSIEXCEPTION(error.str().c_str());
}
}
void DFHelper::get_tensor_(std::string file, double* b, std::pair<size_t, size_t> i0, std::pair<size_t, size_t> i1,
std::pair<size_t, size_t> i2) {
// has this integral been transposed?
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(file) != tsizes_.end() ? tsizes_[file] : sizes_[file]);
// collapse to 2D, assume file has form (i1 | i2 i3)
size_t A2 = std::get<2>(sizes);
size_t sta0 = std::get<0>(i0);
size_t sto0 = std::get<1>(i0);
size_t sta1 = std::get<0>(i1);
size_t sto1 = std::get<1>(i1);
size_t sta2 = std::get<0>(i2);
size_t sto2 = std::get<1>(i2);
size_t a0 = sto0 - sta0 + 1;
size_t a1 = sto1 - sta1 + 1;
size_t a2 = sto2 - sta2 + 1;
// check contiguity (a2)
if (A2 == a2) {
get_tensor_(file, b, sta0, sto0, a2 * sta1, a2 * (sto1 + 1) - 1);
} else { // loop (a0, a1)
for (size_t j = 0; j < a0; j++) {
for (size_t i = 0; i < a1; i++) {
get_tensor_(file, &b[j * (a1 * a2) + i * a2], sta0 + j, sta0 + j, (i + sta1) * A2 + sta2,
(i + sta1) * A2 + sta2 + a2 - 1);
}
}
}
}
void DFHelper::get_tensor_(std::string file, double* b, const size_t start1, const size_t stop1, const size_t start2,
const size_t stop2) {
size_t a0 = stop1 - start1 + 1;
size_t a1 = stop2 - start2 + 1;
// has this integral been transposed?
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(file) != tsizes_.end() ? tsizes_[file] : sizes_[file]);
size_t A0 = std::get<0>(sizes);
size_t A1 = std::get<1>(sizes) * std::get<2>(sizes);
size_t st = A1 - a1;
// check stream
FILE* fp = stream_check(file, "rb");
// adjust position
fseek(fp, (start1 * A1 + start2) * sizeof(double), SEEK_SET);
// is everything contiguous?
if (st == 0) {
size_t s = fread(&b[0], sizeof(double), a0 * a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:get_tensor: read error";
throw PSIEXCEPTION(error.str().c_str());
}
} else {
for (size_t i = 0; i < a0 - 1; i++) {
// read
size_t s = fread(&b[i * a1], sizeof(double), a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:get_tensor: read error";
throw PSIEXCEPTION(error.str().c_str());
}
// advance stream
s = fseek(fp, st * sizeof(double), SEEK_CUR);
if (s) {
std::stringstream error;
error << "DFHelper:get_tensor: read error";
throw PSIEXCEPTION(error.str().c_str());
}
}
// manual last one
size_t s = fread(&b[(a0 - 1) * a1], sizeof(double), a1, fp);
if (!s) {
std::stringstream error;
error << "DFHelper:get_tensor: read error";
throw PSIEXCEPTION(error.str().c_str());
}
}
}
void DFHelper::compute_dense_Qpq_blocking_Q(const size_t start, const size_t stop, double* Mp,
std::vector<std::shared_ptr<TwoBodyAOInt>> eri) {
// Here, we compute dense AO integrals in the Qpq memory layout.
// Sparsity and permutational symmetry are used in the computation,
// but not in the resulting tensor.
size_t begin = Qshell_aggs_[start];
size_t end = Qshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
// stripe the buffer
fill(Mp, block_size * nao_ * nao_, 0.0);
// prepare eri buffers
int rank = 0;
size_t nthread = nthreads_;
if (eri.size() != nthreads_) nthread = eri.size();
std::vector<const double*> buffer(nthread);
#pragma omp parallel private(rank) num_threads(nthread)
{
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
buffer[rank] = eri[rank]->buffer();
}
size_t MU, nummu, NU, numnu, Pshell, numP, mu, omu, nu, onu, P, PHI;
#pragma omp parallel for private(numP, Pshell, MU, NU, P, PHI, mu, nu, nummu, numnu, omu, onu, \
rank) schedule(guided) num_threads(nthreads_)
for (MU = 0; MU < pshells_; MU++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
nummu = primary_->shell(MU).nfunction();
for (NU = 0; NU < pshells_; NU++) {
numnu = primary_->shell(NU).nfunction();
if (!schwarz_shell_mask_[MU * pshells_ + NU]) {
continue;
}
for (Pshell = start; Pshell <= stop; Pshell++) {
PHI = aux_->shell(Pshell).function_index();
numP = aux_->shell(Pshell).nfunction();
eri[rank]->compute_shell(Pshell, 0, MU, NU);
for (mu = 0; mu < nummu; mu++) {
omu = primary_->shell(MU).function_index() + mu;
for (nu = 0; nu < numnu; nu++) {
onu = primary_->shell(NU).function_index() + nu;
if (!schwarz_fun_mask_[omu * nao_ + onu]) {
continue;
}
for (P = 0; P < numP; P++) {
Mp[(PHI + P - begin) * nao_ * nao_ + omu * nao_ + onu] =
Mp[(PHI + P - begin) * nao_ * nao_ + onu * nao_ + omu] =
buffer[rank][P * nummu * numnu + mu * numnu + nu];
}
}
}
}
}
}
}
void DFHelper::compute_sparse_pQq_blocking_Q(const size_t start, const size_t stop, double* Mp,
std::vector<std::shared_ptr<TwoBodyAOInt>> eri) {
size_t begin = Qshell_aggs_[start];
size_t end = Qshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
// prepare eri buffers
size_t nthread = nthreads_;
if (eri.size() != nthreads_) nthread = eri.size();
int rank = 0;
std::vector<const double*> buffer(nthread);
#pragma omp parallel private(rank) num_threads(nthread)
{
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
buffer[rank] = eri[rank]->buffer();
}
size_t MU, nummu, NU, numnu, Pshell, numP, mu, omu, nu, onu, P, PHI;
#pragma omp parallel for private(numP, Pshell, MU, NU, P, PHI, mu, nu, nummu, numnu, omu, onu, \
rank) schedule(guided) num_threads(nthreads_)
for (MU = 0; MU < pshells_; MU++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
nummu = primary_->shell(MU).nfunction();
for (NU = 0; NU < pshells_; NU++) {
numnu = primary_->shell(NU).nfunction();
if (!schwarz_shell_mask_[MU * pshells_ + NU]) {
continue;
}
for (Pshell = start; Pshell <= stop; Pshell++) {
PHI = aux_->shell(Pshell).function_index();
numP = aux_->shell(Pshell).nfunction();
eri[rank]->compute_shell(Pshell, 0, MU, NU);
for (mu = 0; mu < nummu; mu++) {
omu = primary_->shell(MU).function_index() + mu;
for (nu = 0; nu < numnu; nu++) {
onu = primary_->shell(NU).function_index() + nu;
if (!schwarz_fun_mask_[omu * nao_ + onu]) {
continue;
}
for (P = 0; P < numP; P++) {
Mp[(big_skips_[omu] * block_size) / naux_ + (PHI + P - begin) * small_skips_[omu] +
schwarz_fun_mask_[omu * nao_ + onu] - 1] =
buffer[rank][P * nummu * numnu + mu * numnu + nu];
}
}
}
}
}
}
}
void DFHelper::compute_sparse_pQq_blocking_p(const size_t start, const size_t stop, double* Mp,
std::vector<std::shared_ptr<TwoBodyAOInt>> eri) {
size_t begin = pshell_aggs_[start];
size_t end = pshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
size_t startind = big_skips_[begin];
// outfile->Printf(" MU shell: (%zu, %zu)", start, stop);
// outfile->Printf(", nao index: (%zu, %zu), size: %zu\n", begin, end, block_size);
// prepare eri buffers
size_t nthread = nthreads_;
if (eri.size() != nthreads_) nthread = eri.size();
int rank = 0;
std::vector<const double*> buffer(nthread);
#pragma omp parallel for private(rank) num_threads(nthread) schedule(static)
for (size_t i = 0; i < nthread; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
buffer[rank] = eri[rank]->buffer();
}
size_t MU, nummu, NU, numnu, Pshell, numP, mu, omu, nu, onu, P, PHI;
#pragma omp parallel for private(numP, Pshell, MU, NU, P, PHI, mu, nu, nummu, numnu, omu, onu, \
rank) schedule(guided) num_threads(nthread)
for (MU = start; MU <= stop; MU++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
nummu = primary_->shell(MU).nfunction();
for (NU = 0; NU < pshells_; NU++) {
numnu = primary_->shell(NU).nfunction();
if (!schwarz_shell_mask_[MU * pshells_ + NU]) {
continue;
}
for (Pshell = 0; Pshell < Qshells_; Pshell++) {
PHI = aux_->shell(Pshell).function_index();
numP = aux_->shell(Pshell).nfunction();
eri[rank]->compute_shell(Pshell, 0, MU, NU);
for (mu = 0; mu < nummu; mu++) {
omu = primary_->shell(MU).function_index() + mu;
for (nu = 0; nu < numnu; nu++) {
onu = primary_->shell(NU).function_index() + nu;
if (!schwarz_fun_mask_[omu * nao_ + onu]) {
continue;
}
for (P = 0; P < numP; P++) {
Mp[big_skips_[omu] - startind + (PHI + P) * small_skips_[omu] +
schwarz_fun_mask_[omu * nao_ + onu] - 1] =
buffer[rank][P * nummu * numnu + mu * numnu + nu];
}
}
}
}
}
}
}
void DFHelper::compute_sparse_pQq_blocking_p_symm(const size_t start, const size_t stop, double* Mp,
std::vector<std::shared_ptr<TwoBodyAOInt>> eri) {
size_t begin = pshell_aggs_[start];
size_t end = pshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
size_t startind = symm_big_skips_[begin];
// outfile->Printf(" MU shell: (%zu, %zu)", start, stop);
// outfile->Printf(", nao index: (%zu, %zu), size: %zu\n", begin, end, block_size);
// prepare eri buffers
size_t nthread = nthreads_;
if (eri.size() != nthreads_) nthread = eri.size();
int rank = 0;
std::vector<const double*> buffer(nthread);
#pragma omp parallel for private(rank) num_threads(nthread) schedule(static)
for (size_t i = 0; i < nthread; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
buffer[rank] = eri[rank]->buffer();
}
size_t MU, nummu, NU, numnu, Pshell, numP, mu, omu, nu, onu, P, PHI;
#pragma omp parallel for private(numP, Pshell, MU, NU, P, PHI, mu, nu, nummu, numnu, omu, onu, \
rank) schedule(guided) num_threads(nthread)
for (MU = start; MU <= stop; MU++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
nummu = primary_->shell(MU).nfunction();
for (NU = MU; NU < pshells_; NU++) {
numnu = primary_->shell(NU).nfunction();
if (!schwarz_shell_mask_[MU * pshells_ + NU]) {
continue;
}
for (Pshell = 0; Pshell < Qshells_; Pshell++) {
PHI = aux_->shell(Pshell).function_index();
numP = aux_->shell(Pshell).nfunction();
eri[rank]->compute_shell(Pshell, 0, MU, NU);
for (mu = 0; mu < nummu; mu++) {
omu = primary_->shell(MU).function_index() + mu;
for (nu = 0; nu < numnu; nu++) {
onu = primary_->shell(NU).function_index() + nu;
if (!schwarz_fun_mask_[omu * nao_ + onu] || omu > onu) {
continue;
}
for (P = 0; P < numP; P++) {
size_t jump = schwarz_fun_mask_[omu * nao_ + onu] - schwarz_fun_mask_[omu * nao_ + omu];
size_t ind1 = symm_big_skips_[omu] - startind + (PHI + P) * symm_small_skips_[omu] + jump;
Mp[ind1] = buffer[rank][P * nummu * numnu + mu * numnu + nu];
}
}
}
}
}
}
}
void DFHelper::grab_AO(const size_t start, const size_t stop, double* Mp) {
size_t begin = Qshell_aggs_[start];
size_t end = Qshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
std::string getf = AO_files_[AO_names_[1]];
// presumably not thread safe or inherently sequential, but could revisit
for (size_t i = 0, sta = 0; i < nao_; i++) {
size_t size = block_size * small_skips_[i];
size_t jump = begin * small_skips_[i];
get_tensor_AO(getf, &Mp[sta], size, big_skips_[i] + jump);
sta += size;
}
}
void DFHelper::prepare_metric_core() {
timer_on("DFH: metric contsruction");
auto Jinv = std::make_shared<FittingMetric>(aux_, true);
Jinv->form_fitting_metric();
metrics_[1.0] = Jinv->get_metric();
timer_off("DFH: metric contsruction");
}
double* DFHelper::metric_prep_core(double pow) {
bool on = false;
double power;
for (auto& kv : metrics_) {
if (!(std::fabs(pow - kv.first) > 1e-13)) {
on = true;
power = kv.first;
break;
}
}
if (!on) {
power = pow;
timer_on("DFH: metric power");
SharedMatrix J = metrics_[1.0];
J->power(power, condition_);
metrics_[power] = J;
timer_off("DFH: metric power");
}
return metrics_[power]->pointer()[0];
}
void DFHelper::prepare_metric() {
// construct metric
auto Jinv = std::make_shared<FittingMetric>(aux_, true);
Jinv->form_fitting_metric();
SharedMatrix metric = Jinv->get_metric();
double* Mp = metric->pointer()[0];
// create file
std::string filename = "metric";
filename.append(".");
filename.append(std::to_string(1.0));
filename_maker(filename, naux_, naux_, 1);
metric_keys_.push_back(std::make_pair(1.0, filename));
// store
std::string putf = std::get<0>(files_[filename]);
put_tensor(putf, Mp, 0, naux_ - 1, 0, naux_ - 1, "wb");
}
std::string DFHelper::return_metfile(double pow) {
bool on = 0;
std::string key;
for (size_t i = 0; i < metric_keys_.size() && !on; i++) {
double pos = std::get<0>(metric_keys_[i]);
if (std::fabs(pos - pow) < 1e-12) {
key = std::get<1>(metric_keys_[i]);
on = 1;
}
}
if (!on) key = compute_metric(pow);
return key;
}
std::string DFHelper::compute_metric(double pow) {
// ensure J
if (std::fabs(pow - 1.0) < 1e-13)
prepare_metric();
else {
// get metric
auto metric = std::make_shared<Matrix>("met", naux_, naux_);
double* metp = metric->pointer()[0];
std::string filename = return_metfile(1.0);
// get and compute
get_tensor_(std::get<0>(files_[filename]), metp, 0, naux_ - 1, 0, naux_ - 1);
metric->power(pow, condition_);
// make new file
std::string name = "metric";
name.append(".");
name.append(std::to_string(pow));
filename_maker(name, naux_, naux_, 1);
metric_keys_.push_back(std::make_pair(pow, name));
// store
std::string putf = std::get<0>(files_[name]);
put_tensor(putf, metp, 0, naux_ - 1, 0, naux_ - 1, "wb");
}
return return_metfile(pow);
}
void DFHelper::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) {
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 << "DFHelper:contract_metric: not enough memory, ";
error << "needs at least " << ((count * block_sizes) * memory_factor + memory_bump) / (1024 * 1024 * 1024.0) * 8. << "[GiB]";
throw PSIEXCEPTION(error.str().c_str());
}
if (total_mem < count * block_sizes) {
steps.push_back(std::make_pair(i - count + 1, i - 1));
i--;
}
else {
steps.push_back(std::make_pair(i - count + 1, i));
}
count = 0;
}
}
}
void DFHelper::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]);
size_t bs = end - begin + 1;
get_tensor_(getf, Mp, 0, Q - 1, begin * r, (end + 1) * r - 1);
timer_on("DFH: Total Workflow");
C_DGEMM('T', 'N', bs*r, Q, Q, 1.0, Mp, bs*r, metp, Q, 0.0, Fp, Q);
timer_off("DFH: Total Workflow");
put_tensor(putf, Fp, begin, end, 0, r * Q - 1, op);
}
}
void DFHelper::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]);
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
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]);
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]);
size_t bs = end - begin + 1;
get_tensor_(getf, Mp, begin, end, 0, a1 * a2 - 1);
timer_on("DFH: Total Workflow");
if(val == 2) {
C_DGEMM('N', 'N', bs * a1, a2, a2, 1.0, Mp, a2, metp, a2, 0.0, Fp, a2);
} else {
#pragma omp parallel for num_threads(nthreads_)
for(size_t i = 0; i < bs; i++){
C_DGEMM('N', 'N', a1, a2, a1, 1.0, metp, a1, &Mp[i*a1*a2], a2,
0.0, &Fp[i*a1*a2], a2);
}
}
timer_off("DFH: Total Workflow");
put_tensor(putf, Fp, begin, end, 0, a1 * a2 - 1, op);
}
} else {
// determine blocking
// the Qpq format blocks through p, which is index 1
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]);
size_t end = std::get<1>(steps[i]);
size_t bs = end - begin + 1;
get_tensor_(getf, Mp, 0, a0 - 1, begin * a2, (end + 1) * a2 - 1);
timer_on("DFH: Total Workflow");
C_DGEMM('N', 'N', a0, bs * a2, a0, 1.0, metp, a0, Mp, bs * a2, 0.0, Fp, bs * a2);
timer_off("DFH: Total Workflow");
put_tensor(putf, Fp, 0, a0 - 1, begin * a2, (end + 1) * a2 - 1, op);
}
}
}
void DFHelper::contract_metric_AO_core(double* Qpq, double* metp) {
// loop and contract
#pragma omp parallel for num_threads(nthreads_) schedule(guided)
for (size_t j = 0; j < nao_; j++) {
size_t mi = small_skips_[j];
size_t skips = big_skips_[j];
C_DGEMM('N', 'N', naux_, mi, naux_, 1.0, metp, naux_, &Qpq[skips], mi, 0.0, &Ppq_[skips], mi);
}
}
void DFHelper::contract_metric_AO_core_symm(double* Qpq, double* metp, size_t begin, size_t end) {
// loop and contract
size_t startind = symm_big_skips_[begin];
#pragma omp parallel for num_threads(nthreads_) schedule(guided)
for (size_t j = begin; j <= end; j++) {
size_t mi = symm_small_skips_[j];
size_t si = small_skips_[j];
size_t jump = symm_ignored_columns_[j];
size_t skip1 = big_skips_[j];
size_t skip2 = symm_big_skips_[j] - startind;
C_DGEMM('N', 'N', naux_, mi, naux_, 1.0, metp, naux_, &Qpq[skip2], mi, 0.0, &Ppq_[skip1 + jump], si);
}
// copy upper-to-lower
double* Ppq = Ppq_.data();
#pragma omp parallel for num_threads(nthreads_) schedule(static)
for (size_t omu = begin; omu <= end; omu++) {
for (size_t Q = 0; Q < naux_; Q++) {
for (size_t onu = omu + 1; onu < nao_; onu++) {
if (schwarz_fun_mask_[omu * nao_ + onu]) {
size_t ind1 = big_skips_[onu] + Q * small_skips_[onu] + schwarz_fun_mask_[onu * nao_ + omu] - 1;
size_t ind2 = big_skips_[omu] + Q * small_skips_[omu] + schwarz_fun_mask_[omu * nao_ + onu] - 1;
Ppq[ind1] = Ppq[ind2];
}
}
}
}
}
void DFHelper::add_space(std::string key, SharedMatrix M) {
size_t a0 = M->rowspi()[0];
size_t a1 = M->colspi()[0];
if (!built_) {
throw PSIEXCEPTION("DFHelper:add_space: call initialize() before adding spaces!");
} else if (a0 != nao_) {
std::stringstream error;
error << "DFHelper:add_space: illegal space (" << key << "), primary axis is not nao";
throw PSIEXCEPTION(error.str().c_str());
} else if (spaces_.find(key) != spaces_.end()) {
if (a1 != std::get<1>(spaces_[key])) {
std::stringstream error;
error << "DFHelper:add_space: illegal space (" << key << "), new space has incorrect dimension!";
throw PSIEXCEPTION(error.str().c_str());
}
}
sorted_spaces_.push_back(std::make_pair(key, a1));
spaces_[key] = std::make_tuple(M, a1);
}
void DFHelper::add_transformation(std::string name, std::string key1, std::string key2, std::string order) {
if (spaces_.find(key1) == spaces_.end()) {
std::stringstream error;
error << "DFHelper:add_transformation: first space (" << key1 << "), is not in space list!";
throw PSIEXCEPTION(error.str().c_str());
} else if (spaces_.find(key2) == spaces_.end()) {
std::stringstream error;
error << "DFHelper:add_transformation: second space (" << key2 << "), is not in space list!";
throw PSIEXCEPTION(error.str().c_str());
}
int op;
if (!order.compare("Qpq")){
op = 0;
} else if (!order.compare("pQq")){
op = 1;
} else if(!order.compare("pqQ")) {
op = 2;
} else {
throw PSIEXCEPTION("DF_Hepler:add_transformation: incorrect integral format, use 'Qpq', 'pQq', or 'pqQ'");
}
transf_[name] = std::make_tuple(key1, key2, op);
size_t a1 = std::get<1>(spaces_[key1]);
size_t a2 = std::get<1>(spaces_[key2]);
filename_maker(name, naux_, a1, a2, op);
}
void DFHelper::clear_spaces() {
// clear spaces
spaces_.clear();
sorted_spaces_.clear();
order_.clear();
bspace_.clear();
strides_.clear();
// no ordering
ordered_ = false;
transformed_ = false;
}
void DFHelper::clear_all() {
// invokes destructors, eliminating all files.
file_streams_.clear();
// clears all info
clear_spaces();
files_.clear();
sizes_.clear();
tsizes_.clear();
transf_.clear();
transf_core_.clear();
}
std::pair<size_t, size_t> DFHelper::identify_order() {
// Identify order of transformations to use strategic intermediates
std::sort(sorted_spaces_.begin(), sorted_spaces_.end(),
[](const std::pair<std::string, size_t>& left, const std::pair<std::string, size_t>& right) {
return left.second < right.second;
});
// copy transf_ keys into a list of needs
std::list<std::string> needs;
for (auto const& itr : transf_) needs.push_back(itr.first);
// construct best transformation order
size_t largest = 0, maximum = 0, small, large, op;
for (size_t i = 0; i < sorted_spaces_.size(); i++) {
bool on = false;
size_t st = 0;
std::string str = sorted_spaces_[i].first;
auto itr = needs.begin();
while (itr != needs.end()) {
op = 0;
op = (!(std::get<0>(transf_[*itr]).compare(str)) ? 1 : op);
op = (!(std::get<1>(transf_[*itr]).compare(str)) ? 2 : op);
if (op != 0) {
if (!on) {
bspace_.push_back(str);
on = true;
}
small = (op == 1 ? std::get<1>(spaces_[std::get<0>(transf_[*itr])])
: std::get<1>(spaces_[std::get<1>(transf_[*itr])]));
large = (op == 1 ? std::get<1>(spaces_[std::get<1>(transf_[*itr])])
: std::get<1>(spaces_[std::get<0>(transf_[*itr])]));
maximum = (maximum < small * large ? small * large : maximum);
largest = (largest < small ? small : largest);
order_.push_back(*itr);
st++;
itr = needs.erase(itr);
} else
itr++;
}
if (st > 0) {
strides_.push_back(st);
}
}
// print_order();
ordered_ = true;
return std::make_pair(largest, maximum);
}
void DFHelper::print_order() {
size_t o = order_.size();
size_t b = bspace_.size();
outfile->Printf("\n ==> DFHelper:--Begin Transformations Information <==\n\n");
outfile->Printf(" Transformation order:\n");
for (size_t i = 0; i < o; i++) {
outfile->Printf(" %s: (%s, %s)\n", order_[i].c_str(), std::get<0>(transf_[order_[i]]).c_str(),
std::get<1>(transf_[order_[i]]).c_str());
}
outfile->Printf("\n Best Spaces:\n");
for (size_t i = 0; i < b; i++) {
outfile->Printf(" (space: %s, size: %zu)\n", bspace_[i].c_str(), std::get<1>(spaces_[bspace_[i]]));
}
outfile->Printf("\n Transformation strides: ");
for (size_t i = 0; i < b; i++) {
outfile->Printf("%zu", strides_[i]);
if (i < b - 1) outfile->Printf(", ");
}
outfile->Printf("\n\n ==> DFHelper:--End Transformations Information <==\n\n");
}
void DFHelper::transform() {
if(debug_) {
outfile->Printf("Entering DFHelper::transform\n");
}
timer_on("DFH: transform()");
// outfile->Printf("\n ==> DFHelper:--Begin Transformations <==\n\n");
size_t nthreads = nthreads_;
size_t naux = naux_;
size_t nao = nao_;
int rank = 0;
// reset tranposes (in case the transpose() function was called)
tsizes_.clear();
// get optimal path and info
if (!ordered_) info_ = identify_order();
size_t wtmp = std::get<0>(info_);
size_t wfinal = std::get<1>(info_);
// prep AO file stream if STORE + !AO_core_
if (!direct_iaQ_ && !direct_ && !AO_core_) stream_check(AO_files_[AO_names_[1]], "rb");
// get Q blocking scheme
std::vector<std::pair<size_t, size_t>> Qsteps;
std::pair<size_t, size_t> Qlargest = Qshell_blocks_for_transform(memory_, wtmp, wfinal, Qsteps);
size_t max_block = std::get<1>(Qlargest);
// prepare eri and C buffers per thread
size_t nthread = nthreads_;
std::vector<std::vector<double>> C_buffers(nthreads_);
std::shared_ptr<BasisSet> zero = BasisSet::zero_ao_basis_set();
auto rifactory = std::make_shared<IntegralFactory>(aux_, zero, primary_, primary_);
std::vector<std::shared_ptr<TwoBodyAOInt>> eri(nthread);
#pragma omp parallel private(rank) num_threads(nthreads_)
{
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
std::vector<double> Cp(nao * wtmp);
C_buffers[rank] = Cp;
eri[rank] = std::shared_ptr<TwoBodyAOInt>(rifactory->eri());
}
// allocate in-core transformed integrals if necessary
if(MO_core_){
for (auto& kv : transf_) {
size_t size = std::get<1>(spaces_[std::get<0>(kv.second)]) * std::get<1>(spaces_[std::get<1>(kv.second)]);
transf_core_[kv.first].reserve(size * naux);
}
}
// scope buffer declarations
{
// declare buffers
// T: first tmp. F: final transform. N: transposing buffer.
std::vector<double> T;
std::vector<double> F;
std::vector<double> N;
T.reserve(max_block * nao * wtmp);
F.reserve(max_block * wfinal);
double* Tp = T.data();
double* Fp = F.data();
double* Np;
if(!MO_core_){
N.reserve(max_block * wfinal);
Np = N.data();
}
// AO buffer, allocate if not in-core, else point to in-core
std::vector<double> M;
double* Mp;
if (!AO_core_) {
M.reserve(std::get<0>(Qlargest));
Mp = M.data();
} else {
Mp = Ppq_.data();
}
// transform in steps, blocking over the auxiliary basis (Q blocks)
for (size_t j = 0, bcount = 0, block_size; j < Qsteps.size(); j++, bcount += block_size) {
// Qshell step info
size_t start = std::get<0>(Qsteps[j]);
size_t stop = std::get<1>(Qsteps[j]);
size_t begin = Qshell_aggs_[start];
size_t end = Qshell_aggs_[stop + 1] - 1;
block_size = end - begin + 1;
// print step info
// outfile->Printf(" Qshell: (%zu, %zu)", start, stop);
// outfile->Printf(", PHI: (%zu, %zu), size: %zu\n", begin, end, block_size);
// get AO chunk according to directives
if (AO_core_) {
; // pass
} else if (direct_iaQ_) {
timer_on("DFH: Total Workflow");
compute_dense_Qpq_blocking_Q(start, stop, Mp, eri);
timer_off("DFH: Total Workflow");
} else if (direct_) {
timer_on("DFH: Total Workflow");
compute_sparse_pQq_blocking_Q(start, stop, Mp, eri);
timer_off("DFH: Total Workflow");
} else {
timer_on("DFH: Grabbing AOs");
grab_AO(start, stop, Mp);
timer_off("DFH: Grabbing AOs");
}
// stride through best spaces
for (size_t i = 0, count = 0; i < bspace_.size(); count += strides_[i], i++) {
// grab best space
std::string bspace = bspace_[i];
size_t bsize = std::get<1>(spaces_[bspace]);
double* Bp = std::get<0>(spaces_[bspace])->pointer()[0];
// index bump if AOs are in core
size_t bump = (AO_core_ ? bcount * nao_ * nao_ : 0);
// perform first contraction
timer_on("DFH: Total Workflow");
timer_on("DFH: Total Transform");
timer_on("DFH: 1st Contraction");
if (direct_iaQ_) {
// (qb)(Q|pq)->(Q|pb)
C_DGEMM('N', 'N', block_size * nao_, bsize, nao_, 1.0, &Mp[bump], nao_, Bp, bsize, 0.0, Tp, bsize);
} else {
// (bq)(p|Qq)->(p|Qb)
first_transform_pQq(nao, naux, bsize, bcount, block_size, Mp, Tp, Bp, C_buffers);
}
timer_off("DFH: 1st Contraction");
timer_off("DFH: Total Transform");
timer_off("DFH: Total Workflow");
// to completion per transformation
for (size_t k = 0; k < strides_[i]; k++) {
// get transformation info
std::string left = std::get<0>(transf_[order_[count + k]]);
std::string right = std::get<1>(transf_[order_[count + k]]);
bool bleft = (bspace.compare(left) == 0 ? true : false);
// get worst space
std::tuple<SharedMatrix, size_t> I = (bleft ? spaces_[right] : spaces_[left]);
double* Wp = std::get<0>(I)->pointer()[0];
size_t wsize = std::get<1>(I);
// grab in-core pointer
if(direct_iaQ_ && MO_core_){
Fp = transf_core_[order_[count + k]].data();
} else if (MO_core_) {
Np = transf_core_[order_[count + k]].data();
}
// perform final contraction
// (wp)(p|Qb)->(w|Qb)
timer_on("DFH: Total Workflow");
timer_on("DFH: Total Transform");
timer_on("DFH: 2nd Contraction");
if (direct_iaQ_) {
size_t bump = (MO_core_ ? begin * wsize * bsize : 0);
// (pw)(Q|pb)->(Q|bw)
if(bleft){
#pragma omp parallel for num_threads(nthreads_)
for (size_t i = 0; i < block_size; i++){
C_DGEMM('T', 'N', bsize, wsize, nao_, 1.0, &Tp[i * nao_ * bsize],
bsize, Wp, wsize, 0.0, &Fp[bump + i * wsize * bsize], wsize);
}
} else {
// (pw)(Q|pb)->(Q|wb)
#pragma omp parallel for num_threads(nthreads_)
for (size_t i = 0; i < block_size; i++){
C_DGEMM('T', 'N', wsize, bsize, nao_, 1.0, Wp, wsize, &Tp[i * nao_ * bsize],
bsize, 0.0, &Fp[bump + i * wsize * bsize], bsize);
}
}
} else {
// (pw)(p|Qb)->(w|Qb)
C_DGEMM('T', 'N', wsize, block_size * bsize, nao_, 1.0, Wp, wsize, Tp, block_size * bsize, 0.0, Fp,
block_size * bsize);
}
timer_off("DFH: 2nd Contraction");
timer_off("DFH: Total Transform");
timer_off("DFH: Total Workflow");
// put the transformations away
timer_on("DFH: MO to disk");
if (direct_iaQ_) {
put_transformations_Qpq(naux, begin, end, wsize, bsize, Fp, count + k, bleft);
} else {
put_transformations_pQq(naux, begin, end, block_size, bcount, wsize, bsize, Np, Fp, count + k, bleft);
}
timer_off("DFH: MO to disk");
}
}
}
} // buffers destroyed with std housekeeping
// outfile->Printf("\n ==> DFHelper:--End Transformations (disk)<==\n\n");
// transformations complete, time for metric contractions
timer_on("DFH: Direct Contractions");
if(direct_iaQ_ || direct_) {
// prepare metric
double* metp;
std::vector<double> metric;
if (!hold_met_) {
metric.reserve(naux_ * naux_);
metp = metric.data();
std::string filename = return_metfile(mpower_);
get_tensor_(std::get<0>(files_[filename]), metp, 0, naux_ - 1, 0, naux_ - 1);
} else
metp = metric_prep_core(mpower_);
if (direct_iaQ_) {
if(MO_core_) {
std::vector<double> N;
N.reserve(naux * wfinal);
double* Np = N.data();
for (auto& kv : transf_core_) {
size_t l = std::get<0>(sizes_[std::get<1>(files_[kv.first])]);
size_t r = std::get<1>(sizes_[std::get<1>(files_[kv.first])]);
size_t Q = std::get<2>(sizes_[std::get<1>(files_[kv.first])]);
double* Lp = kv.second.data();
C_DCOPY(l * r * Q, Lp, 1, Np, 1);
// (Q|ia) (PQ) -> (ia|Q)
C_DGEMM('T', 'N', l*r, Q, Q, 1.0, Np, l*r, metp, Q, 0.0, Lp, Q);
}
} else {
// total size allowed, in doubles
size_t total_mem =
(memory_ > wfinal * naux * 2 + naux_ * naux_ ? wfinal * naux : (memory_ - naux_ * naux_) / 2);
std::vector<double> M;
std::vector<double> F;
M.reserve(total_mem);
F.reserve(total_mem);
double* Mp = M.data();
double* Fp = F.data();
for (std::vector<std::string>::iterator itr = order_.begin(); itr != order_.end(); itr++)
contract_metric_Qpq(*itr, metp, Mp, Fp, total_mem);
}
} else if (direct_) {
if(!MO_core_){
// total size allowed, in doubles.
// note that memory - naux2 cannot be negative (handled in init)
size_t total_mem =
(memory_ > wfinal * naux * 2 + naux_ * naux_ ? wfinal * naux : (memory_ - naux_ * naux_) / 2);
std::vector<double> M;
std::vector<double> F;
M.reserve(total_mem);
F.reserve(total_mem);
double* Mp = M.data();
double* Fp = F.data();
for (std::vector<std::string>::iterator itr = order_.begin(); itr != order_.end(); itr++)
contract_metric(*itr, metp, Mp, Fp, total_mem);
} else {
std::vector<double> N;
N.reserve(naux * wfinal);
double* Np = N.data();
for (auto& kv : transf_core_) {
size_t a0 = std::get<0>(sizes_[std::get<1>(files_[kv.first])]);
size_t a1 = std::get<1>(sizes_[std::get<1>(files_[kv.first])]);
size_t a2 = std::get<2>(sizes_[std::get<1>(files_[kv.first])]);
double* Lp = kv.second.data();
C_DCOPY(a0 * a1 * a2, Lp, 1, Np, 1);
// the following differs depending on the form being outputted
// 0 : Qpq -- 1 : pQq -- 2 : pqQ
if (std::get<2>(transf_[kv.first]) == 2) {
C_DGEMM('N', 'N', a0 * a1, a2, a2, 1.0, Np, a2, metp, a2, 0.0, Lp, a2);
} else if (std::get<2>(transf_[kv.first]) == 0) {
C_DGEMM('N', 'N', a0, a1 * a2, a0, 1.0, metp, naux, Np, a1 * a2, 0.0, Lp, a1 * a2);
} else {
#pragma omp parallel for num_threads(nthreads_)
for(size_t i = 0; i < a0; i++){
C_DGEMM('N', 'N', a1, a2, a1, 1.0, metp, naux, &Np[i*a1*a2], a2,
0.0, &Lp[i*a1*a2], a2);
}
}
}
}
}
}
timer_off("DFH: Direct Contractions");
timer_off("DFH: transform()");
transformed_ = true;
if(debug_) {
outfile->Printf("Exiting DFHelper::transform\n");
}
}
void DFHelper::first_transform_pQq(size_t nao, size_t naux, size_t bsize, size_t bcount, size_t block_size,
double* Mp, double* Tp, double* Bp, std::vector<std::vector<double>>& C_buffers){
size_t rank = 0;
// perform first contraction on pQq, thread over p.
#pragma omp parallel for firstprivate(nao, naux, bsize, block_size, rank) schedule(guided) num_threads(nthreads_)
for (size_t k = 0; k < nao_; k++) {
// truncate transformation matrix according to fun_mask
size_t sp_size = small_skips_[k];
size_t jump = (AO_core_ ? big_skips_[k] + bcount * sp_size : (big_skips_[k] * block_size) / naux_);
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
for (size_t m = 0, sp_count = -1; m < nao_; m++) {
if (schwarz_fun_mask_[k * nao_ + m]) {
sp_count++;
C_DCOPY(bsize, &Bp[m * bsize], 1, &C_buffers[rank][sp_count * bsize], 1);
}
}
// (Qm)(mb)->(Qb)
C_DGEMM('N', 'N', block_size, bsize, sp_size, 1.0, &Mp[jump], sp_size, &C_buffers[rank][0], bsize,
0.0, &Tp[k * block_size * bsize], bsize);
}
}
void DFHelper::put_transformations_Qpq(int naux, int begin, int end,
int wsize, int bsize, double* Fp, int ind, bool bleft){
// incoming transformed integrals to this function are in a Qpq format.
// if MO_core is on, do nothing
// else, the buffers are put to disk.
if(!MO_core_) {
// "ab" is great here since we are actually appending.
std::string putf = std::get<0>(files_[order_[ind]]);
std::string op = "ab";
if (bleft) {
put_tensor(putf, Fp, std::make_pair(begin, end), std::make_pair(0, bsize - 1),
std::make_pair(0, wsize - 1), op);
} else {
put_tensor(putf, Fp, std::make_pair(begin, end), std::make_pair(0, wsize - 1),
std::make_pair(0, bsize - 1), op);
}
}
}
void DFHelper::put_transformations_pQq(int naux, int begin, int end, int rblock_size, int bcount,
int wsize, int bsize, double* Np, double* Fp, int ind, bool bleft){
// incoming transformed integrals to this function are in a pQq format.
// first, the integrals are tranposed to the desired format specified in add_transformation().
// if MO_core is on, then the LHS buffers are final destinations.
// else, the buffers are put to disk.
// setup ~
int lblock_size = rblock_size;
std::string putf, op;
if(!MO_core_) {
putf = (!direct_ ? std::get<1>(files_[order_[ind]]) : std::get<0>(files_[order_[ind]]));
op = "wb";
bcount = 0;
} else {
lblock_size = naux;
}
if (bleft) {
// result is in pqQ format
if (std::get<2>(transf_[order_[ind]]) == 2) {
// (w|Qb)->(bw|Q)
#pragma omp parallel for num_threads(nthreads_)
for (size_t z = 0; z < wsize; z++) {
for (size_t y = 0; y < bsize; y++) {
for (size_t x = 0; x < rblock_size; x++) {
Np[y * wsize * lblock_size + z * lblock_size + (bcount + x)]
= Fp[z * bsize * rblock_size + x * bsize + y];
}
}
}
if(!MO_core_){
put_tensor(putf, Np, std::make_pair(0, bsize - 1), std::make_pair(0, wsize - 1),
std::make_pair(begin, end), op);
}
// result is in Qpq format
} else if (std::get<2>(transf_[order_[ind]]) == 0) {
// (w|Qb)->(Q|bw)
#pragma omp parallel for num_threads(nthreads_)
for (size_t x = 0; x < rblock_size; x++) {
for (size_t z = 0; z < wsize; z++) {
for (size_t y = 0; y < bsize; y++) {
Np[(bcount + x) * bsize * wsize + y * wsize + z]
= Fp[z * bsize *rblock_size + x * bsize + y];
}
}
}
if(!MO_core_){
put_tensor(putf, Np, std::make_pair(begin, end), std::make_pair(0, bsize - 1),
std::make_pair(0, wsize - 1), op);
}
// result is in pQq format
} else {
// (w|Qb)->(bQw)
#pragma omp parallel for num_threads(nthreads_)
for (size_t x = 0; x < rblock_size; x++) {
for (size_t y = 0; y < bsize; y++) {
for (size_t z = 0; z < wsize; z++) {
Np[y * lblock_size * wsize + (bcount + x) * wsize + z]
= Fp[z * bsize *rblock_size + x * bsize + y];
}
}
}
if(!MO_core_){
put_tensor(putf, Np, std::make_pair(0, bsize - 1), std::make_pair(begin, end),
std::make_pair(0, wsize - 1), op);
}
}
} else {
// result is in pqQ format
if (std::get<2>(transf_[order_[ind]]) == 2) {
// (w|Qb)->(wbQ)
#pragma omp parallel for num_threads(nthreads_)
for (size_t z = 0; z < wsize; z++) {
for (size_t x = 0; x < rblock_size; x++) {
for (size_t y = 0; y < bsize; y++) {
Np[z * lblock_size * bsize + y * lblock_size + (bcount + x)]
= Fp[z * rblock_size * bsize + x * bsize + y];
}
}
}
if(!MO_core_){
put_tensor(putf, Np, std::make_pair(0, wsize - 1), std::make_pair(0, bsize - 1),
std::make_pair(begin, end), op);
}
// result is in Qpq format
} else if (std::get<2>(transf_[order_[ind]]) == 0) {
// (w|Qb)->(Q|wb)
#pragma omp parallel for num_threads(nthreads_)
for (size_t x = 0; x < rblock_size; x++) {
for (size_t z = 0; z < wsize; z++) {
C_DCOPY(bsize, &Fp[z * rblock_size * bsize + x * bsize],
1, &Np[(bcount + x) * wsize * bsize + z * bsize], 1);
}
}
if(!MO_core_){
put_tensor(putf, Np, std::make_pair(begin, end), std::make_pair(0, wsize - 1),
std::make_pair(0, bsize - 1), op);
}
// result is in pQq format
} else {
// (w|Qb)
if(!MO_core_){
put_tensor(putf, Fp, std::make_pair(0, wsize - 1), std::make_pair(begin, end),
std::make_pair(0, bsize - 1), op);
} else {
// we have to copy over the buffer
#pragma omp parallel for num_threads(nthreads_)
for (size_t x = 0; x < wsize; x++) {
for(size_t y = 0; y < rblock_size; y++) {
C_DCOPY(bsize, &Fp[x * rblock_size * bsize + y * bsize],
1, &Np[x * lblock_size * bsize + (bcount + y) * bsize], 1);
}
}
}
}
}
}
// Fill using a pointer, be cautious of bounds!!
void DFHelper::fill_tensor(std::string name, double* b) {
check_file_key(name);
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, b, {0, std::get<0>(sizes)}, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, double* b, std::vector<size_t> a1) {
check_file_key(name);
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, b, a1, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, double* b, std::vector<size_t> a1, std::vector<size_t> a2) {
check_file_key(name);
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, b, a1, a2, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, double* b, std::vector<size_t> a1, std::vector<size_t> a2,
std::vector<size_t> a3) {
if (a1.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 0 tensor indexing vector has " << a1.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (a2.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 1 tensor indexing vector has " << a2.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (a3.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 2 tensor indexing vector has " << a3.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
check_file_key(name);
std::string filename = std::get<1>(files_[name]);
// being pythonic ;)
std::pair<size_t, size_t> i0 = std::make_pair(a1[0], a1[1] - 1);
std::pair<size_t, size_t> i1 = std::make_pair(a2[0], a2[1] - 1);
std::pair<size_t, size_t> i2 = std::make_pair(a3[0], a3[1] - 1);
get_tensor_(filename, b, i0, i1, i2);
}
// Fill using a pre-allocated SharedMatrix
void DFHelper::fill_tensor(std::string name, SharedMatrix M) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, M, {0, std::get<0>(sizes)}, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, SharedMatrix M, std::vector<size_t> a1) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, M, a1, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, SharedMatrix M, std::vector<size_t> a1, std::vector<size_t> a2) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
fill_tensor(name, M, a1, a2, {0, std::get<2>(sizes)});
}
void DFHelper::fill_tensor(std::string name, SharedMatrix M, std::vector<size_t> t0, std::vector<size_t> t1,
std::vector<size_t> t2) {
std::string filename = std::get<1>(files_[name]);
// has this integral been transposed?
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
if (t0.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 0 tensor indexing vector has " << t0.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (t1.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 1 tensor indexing vector has " << t1.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (t2.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 2 tensor indexing vector has " << t2.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
// be pythonic - adjust stops
size_t sta0 = t0[0];
size_t sto0 = t0[1] - 1;
size_t sta1 = t1[0];
size_t sto1 = t1[1] - 1;
size_t sta2 = t2[0];
size_t sto2 = t2[1] - 1;
std::pair<size_t, size_t> i0 = std::make_pair(sta0, sto0);
std::pair<size_t, size_t> i1 = std::make_pair(sta1, sto1);
std::pair<size_t, size_t> i2 = std::make_pair(sta2, sto2);
check_file_key(name);
check_file_tuple(name, i0, i1, i2);
check_matrix_size(name, M, i0, i1, i2);
size_t A0 = (sto0 - sta0 + 1);
size_t A1 = (sto1 - sta1 + 1);
size_t A2 = (sto2 - sta2 + 1);
double* Mp = M->pointer()[0];
if (MO_core_) {
size_t a0 = std::get<0>(sizes);
size_t a1 = std::get<1>(sizes);
size_t a2 = std::get<2>(sizes);
double* Fp = transf_core_[name].data();
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < A0; i++) {
for (size_t j = 0; j < A1; j++) {
#pragma omp simd
for (size_t k = 0; k < A2; k++) {
Mp[i * A1 * A2 + j * A2 + k] = Fp[(sta0 + i) * a1 * a2 + (sta1 + j) * a2 + (sta2 + k)];
}
}
}
} else {
get_tensor_(filename, Mp, i0, i1, i2);
}
M->set_numpy_shape({(int)A0, (int)A1, (int)A2});
}
// Return a SharedMatrix
SharedMatrix DFHelper::get_tensor(std::string name) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
return get_tensor(name, {0, std::get<0>(sizes)}, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
SharedMatrix DFHelper::get_tensor(std::string name, std::vector<size_t> a1) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
return get_tensor(name, a1, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
SharedMatrix DFHelper::get_tensor(std::string name, std::vector<size_t> a1, std::vector<size_t> a2) {
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
return get_tensor(name, a1, a2, {0, std::get<2>(sizes)});
}
SharedMatrix DFHelper::get_tensor(std::string name, std::vector<size_t> t0, std::vector<size_t> t1,
std::vector<size_t> t2) {
// has this integral been transposed?
std::string filename = std::get<1>(files_[name]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
if (t0.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 0 tensor indexing vector has " << t0.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (t1.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 1 tensor indexing vector has " << t1.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
if (t2.size() != 2) {
std::stringstream error;
error << "DFHelper:fill_tensor: axis 2 tensor indexing vector has " << t2.size() << " elements!";
throw PSIEXCEPTION(error.str().c_str());
}
// be pythonic - adjust stops
size_t sta0 = t0[0];
size_t sto0 = t0[1] - 1;
size_t sta1 = t1[0];
size_t sto1 = t1[1] - 1;
size_t sta2 = t2[0];
size_t sto2 = t2[1] - 1;
std::pair<size_t, size_t> i0 = std::make_pair(sta0, sto0);
std::pair<size_t, size_t> i1 = std::make_pair(sta1, sto1);
std::pair<size_t, size_t> i2 = std::make_pair(sta2, sto2);
check_file_key(name);
check_file_tuple(name, i0, i1, i2);
size_t A0 = (sto0 - sta0 + 1);
size_t A1 = (sto1 - sta1 + 1);
size_t A2 = (sto2 - sta2 + 1);
auto M = std::make_shared<Matrix>("M", A0, A1 * A2);
double* Mp = M->pointer()[0];
if (MO_core_) {
size_t a0 = std::get<0>(sizes);
size_t a1 = std::get<1>(sizes);
size_t a2 = std::get<2>(sizes);
double* Fp = transf_core_[name].data();
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < A0; i++) {
for (size_t j = 0; j < A1; j++) {
#pragma omp simd
for (size_t k = 0; k < A2; k++) {
Mp[i * A1 * A2 + j * A2 + k] = Fp[(sta0 + i) * a1 * a2 + (sta1 + j) * a2 + (sta2 + k)];
}
}
}
} else {
get_tensor_(filename, Mp, i0, i1, i2);
}
M->set_numpy_shape({(int)A0, (int)A1, (int)A2});
return M;
}
// Add a disk tensor
void DFHelper::add_disk_tensor(std::string key, std::tuple<size_t, size_t, size_t> dimensions) {
if (files_.count(key)) {
std::stringstream error;
error << "DFHelper:add_disk_tensor: tensor already exists: (" << key << "!";
throw PSIEXCEPTION(error.str().c_str());
}
filename_maker(key, std::get<0>(dimensions), std::get<1>(dimensions), std::get<2>(dimensions));
}
// Write to a disk tensor from Sharedmatrix
void DFHelper::write_disk_tensor(std::string key, SharedMatrix M) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, M, {0, std::get<0>(sizes)}, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, SharedMatrix M, std::vector<size_t> a1) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, M, a1, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, SharedMatrix M, std::vector<size_t> a1, std::vector<size_t> a2) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, M, a1, a2, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, SharedMatrix M, std::vector<size_t> a0, std::vector<size_t> a1,
std::vector<size_t> a2) {
// being pythonic ;)
std::pair<size_t, size_t> i0 = std::make_pair(a0[0], a0[1] - 1);
std::pair<size_t, size_t> i1 = std::make_pair(a1[0], a1[1] - 1);
std::pair<size_t, size_t> i2 = std::make_pair(a2[0], a2[1] - 1);
check_file_key(key);
check_file_tuple(key, i0, i1, i2);
check_matrix_size(key, M, i0, i1, i2);
// "wb" is the way to go. the stream will change when when the tensor is read,
// but this should be extendible to back-and-forth read/writes.
std::string op = "wb";
put_tensor(std::get<1>(files_[key]), M->pointer()[0], i0, i1, i2, op);
}
// Write to a disk tensor from pointer, be careful!
void DFHelper::write_disk_tensor(std::string key, double* b) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, b, {0, std::get<0>(sizes)}, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, double* b, std::vector<size_t> a0) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, b, a0, {0, std::get<1>(sizes)}, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, double* b, std::vector<size_t> a0, std::vector<size_t> a1) {
check_file_key(key);
std::string filename = std::get<1>(files_[key]);
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
write_disk_tensor(key, b, a0, a1, {0, std::get<2>(sizes)});
}
void DFHelper::write_disk_tensor(std::string key, double* b, std::vector<size_t> a0, std::vector<size_t> a1,
std::vector<size_t> a2) {
// being pythonic ;)
std::pair<size_t, size_t> i0 = std::make_pair(a0[0], a0[1] - 1);
std::pair<size_t, size_t> i1 = std::make_pair(a1[0], a1[1] - 1);
std::pair<size_t, size_t> i2 = std::make_pair(a2[0], a2[1] - 1);
check_file_key(key);
check_file_tuple(key, i0, i1, i2);
// "wb" is the way to go. the stream will change when when the tensor is read,
// but this should be extendible to back-and-forth read/writes.
std::string op = "wb";
put_tensor(std::get<1>(files_[key]), b, i0, i1, i2, op);
}
void DFHelper::check_file_key(std::string name) {
if (files_.find(name) == files_.end()) {
std::stringstream error;
error << "DFHelper:get_tensor OR write_tensor: " << name << " not found.";
throw PSIEXCEPTION(error.str().c_str());
}
}
void DFHelper::check_matrix_size(std::string name, SharedMatrix M, std::pair<size_t, size_t> t0,
std::pair<size_t, size_t> t1, std::pair<size_t, size_t> t2) {
size_t A0 = std::get<1>(t0) - std::get<0>(t0) + 1;
size_t A1 = (std::get<1>(t1) - std::get<0>(t1) + 1) * (std::get<1>(t2) - std::get<0>(t2) + 1);
size_t a0 = M->rowspi()[0];
size_t a1 = M->colspi()[0];
if (A0 * A1 > a0 * a1) {
std::stringstream error;
error << "DFHelper:get_tensor: your matrix contridicts your tuple sizes when obtaining the (" << name
<< ") integral. ";
error << "you gave me a matrix of size: (" << a0 << "," << a1 << "), but tuple sizes give:(" << A0 << "," << A1
<< ")";
throw PSIEXCEPTION(error.str().c_str());
}
}
void DFHelper::check_file_tuple(std::string name, std::pair<size_t, size_t> t0, std::pair<size_t, size_t> t1,
std::pair<size_t, size_t> t2) {
size_t sta0 = std::get<0>(t0);
size_t sto0 = std::get<1>(t0);
size_t sta1 = std::get<0>(t1);
size_t sto1 = std::get<1>(t1);
size_t sta2 = std::get<0>(t2);
size_t sto2 = std::get<1>(t2);
std::string filename = std::get<1>(files_[name]);
// has this integral been transposed?
std::tuple<size_t, size_t, size_t> sizes;
sizes = (tsizes_.find(filename) != tsizes_.end() ? tsizes_[filename] : sizes_[filename]);
if (sta0 > sto0) {
std::stringstream error;
error << "when getting integral: (" << name << ")"
<< " your axis 0 tuple has a larger start index: " << sta0 << " than its stop index: " << sto0;
throw PSIEXCEPTION(error.str().c_str());
}
if (sta1 > sto1) {
std::stringstream error;
error << "when getting integral: (" << name << ")"
<< " your axis 1 tuple has a larger start index: " << sta1 << " than its stop index: " << sto1;
throw PSIEXCEPTION(error.str().c_str());
}
if (sta2 > sto2) {
std::stringstream error;
error << "when getting integral: (" << name << ")"
<< " your axis 2 tuple has a larger start index: " << sta2 << " than its stop index: " << sto2;
throw PSIEXCEPTION(error.str().c_str());
}
size_t M0 = std::get<0>(sizes);
if (sto0 > M0 - 1) {
std::stringstream error;
error << "your axis 0 tuple goes out of bounds when getting integral: " << name;
error << ". you entered (" << sto0 << "), but bounds is (" << M0 - 1 << ").";
throw PSIEXCEPTION(error.str().c_str());
}
size_t M1 = std::get<1>(sizes);
if (sto1 > M1 - 1) {
std::stringstream error;
error << "your axis 1 tuple goes out of bounds when getting integral: " << name;
error << ". you entered (" << sto1 << "), but bounds is (" << M1 - 1 << ").";
throw PSIEXCEPTION(error.str().c_str());
}
size_t M2 = std::get<2>(sizes);
if (sto2 > M2 - 1) {
std::stringstream error;
error << "your axis 2 tuple goes out of bounds when getting integral: " << name;
error << ". you entered (" << sto2 << "), but bounds is (" << M2 - 1 << ").";
throw PSIEXCEPTION(error.str().c_str());
}
}
void DFHelper::transpose(std::string name, std::tuple<size_t, size_t, size_t> order) {
if (!files_.count(name)) {
std::stringstream error;
error << "DFHelper::transpose(): cannot transpose input (" << name << "), name doe not exist!";
throw PSIEXCEPTION(error.str().c_str());
}
(MO_core_ ? transpose_core(name, order) : transpose_disk(name, order));
}
void DFHelper::transpose_core(std::string name, std::tuple<size_t, size_t, size_t> order) {
size_t a0 = std::get<0>(order);
size_t a1 = std::get<1>(order);
size_t a2 = std::get<2>(order);
std::string filename = std::get<1>(files_[name]);
size_t M0 = std::get<0>(sizes_[filename]);
size_t M1 = std::get<1>(sizes_[filename]);
size_t M2 = std::get<2>(sizes_[filename]);
std::tuple<size_t, size_t, size_t> sizes;
std::vector<double> M;
M.reserve(M0 * M1 * M2);
double* Mp = M.data();
double* Fp = transf_core_[name].data();
C_DCOPY(M0 * M1 * M2, Fp, 1, Mp, 1);
bool on = false;
if (a0 == 0) {
if (a1 == 2) {
sizes = std::make_tuple(M0, M2, M1);
on = true;
}
} else if (a0 == 1) {
if (a1 == 0) {
sizes = std::make_tuple(M1, M0, M2);
on = true;
} else if (a1 == 2) {
sizes = std::make_tuple(M1, M2, M0);
on = true;
}
} else {
if (a1 == 0) {
sizes = std::make_tuple(M2, M0, M1);
on = true;
} else if (a1 == 1) {
sizes = std::make_tuple(M2, M1, M0);
on = true;
}
}
if (!on) throw PSIEXCEPTION("you transposed all wrong!");
if (a0 == 0) {
if (a1 == 2) { // (0|12) -> (0|21)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[i * M1 * M2 + k * M1 + j] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
}
} else if (a0 == 1) {
if (a1 == 0) { // (0|12) -> (1|02)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
#pragma omp simd
for (size_t k = 0; k < M2; k++) {
Fp[j * M0 * M2 + i * M2 + k] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
} else if (a1 == 2) { // (0|12) -> (1|20)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[j * M0 * M2 + k * M0 + i] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
}
} else if (a0 == 2) {
if (a1 == 0) { // (0|12) -> (2|01)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[k * M1 * M0 + i * M1 + j] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
} else if (a1 == 1) { // (0|12) -> (2|10)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[k * M1 * M0 + j * M0 + i] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
}
}
// keep tsizes_ separate and do not ovwrt sizes_ in case of STORE directive
tsizes_[filename] = sizes;
}
void DFHelper::transpose_disk(std::string name, std::tuple<size_t, size_t, size_t> order) {
size_t a0 = std::get<0>(order);
size_t a1 = std::get<1>(order);
size_t a2 = std::get<2>(order);
// determine blocking
std::string filename = std::get<1>(files_[name]);
size_t M0 = std::get<0>(sizes_[filename]);
size_t M1 = std::get<1>(sizes_[filename]);
size_t M2 = std::get<2>(sizes_[filename]);
size_t current = 0, count = 0, largest = 0;
std::vector<std::pair<size_t, size_t>> steps;
for (size_t i = 0; i < M0; i++) {
current += M1 * M2;
count++;
if ((current * 2 > memory_) || (i == M0 - 1)) { //
if (count == 1 && i != M0 - 1) {
std::stringstream error;
error << "DFHelper:transpose_disk: not enough memory.";
throw PSIEXCEPTION(error.str().c_str());
}
if (i == M0 - 1)
steps.push_back(std::make_pair(i - count + 1, i));
else {
current -= M1 * M2;
steps.push_back(std::make_pair(i - count + 1, i - 1));
i--;
}
if (largest < current) largest = current;
count = 0;
current = 0;
}
}
// declare
std::vector<double> M;
std::vector<double> F;
M.reserve(largest);
F.reserve(largest);
double* Mp = M.data();
double* Fp = F.data();
std::tuple<size_t, size_t, size_t> sizes;
bool on = false;
if (a0 == 0) {
if (a1 == 2) {
sizes = std::make_tuple(M0, M2, M1);
on = true;
}
} else if (a0 == 1) {
if (a1 == 0) {
sizes = std::make_tuple(M1, M0, M2);
on = true;
} else if (a1 == 2) {
sizes = std::make_tuple(M1, M2, M0);
on = true;
}
} else {
if (a1 == 0) {
sizes = std::make_tuple(M2, M0, M1);
on = true;
} else if (a1 == 1) {
sizes = std::make_tuple(M2, M1, M0);
on = true;
}
}
if (!on) throw PSIEXCEPTION("you transposed all wrong!");
std::string new_file = "newfilefortransposition";
filename_maker(new_file, std::get<0>(sizes), std::get<1>(sizes), std::get<2>(sizes));
std::string new_filename = std::get<1>(files_[new_file]);
for (size_t m = 0; m < steps.size(); m++) {
std::string op = (m ? "r+b" : "wb");
size_t start = std::get<0>(steps[m]);
size_t stop = std::get<1>(steps[m]);
M0 = stop - start + 1;
// grab
get_tensor_(filename, Mp, start, stop, 0, M1 * M2 - 1);
if (a0 == 0) {
if (a1 == 2) { // (0|12) -> (0|21)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[i * M1 * M2 + k * M1 + j] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
put_tensor(new_filename, Fp, std::make_pair(start, stop), std::make_pair(0, M2 - 1),
std::make_pair(0, M1 - 1), op);
}
} else if (a0 == 1) {
if (a1 == 0) { // (0|12) -> (1|02)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
#pragma omp simd
for (size_t k = 0; k < M2; k++) {
Fp[j * M0 * M2 + i * M2 + k] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
put_tensor(new_filename, Fp, std::make_pair(0, M1 - 1), std::make_pair(start, stop),
std::make_pair(0, M2 - 1), op);
} else if (a1 == 2) { // (0|12) -> (1|20)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[j * M0 * M2 + k * M0 + i] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
put_tensor(new_filename, Fp, std::make_pair(0, M1 - 1), std::make_pair(0, M2 - 1),
std::make_pair(start, stop), op);
}
} else if (a0 == 2) {
if (a1 == 0) { // (0|12) -> (2|01)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[k * M1 * M0 + i * M1 + j] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
put_tensor(new_filename, Fp, std::make_pair(0, M2 - 1), std::make_pair(start, stop),
std::make_pair(0, M1 - 1), op);
} else if (a1 == 1) { // (0|12) -> (2|10)
#pragma omp parallel num_threads(nthreads_)
for (size_t i = 0; i < M0; i++) {
for (size_t j = 0; j < M1; j++) {
for (size_t k = 0; k < M2; k++) {
Fp[k * M1 * M0 + j * M0 + i] = Mp[i * M1 * M2 + j * M2 + k];
}
}
}
put_tensor(new_filename, Fp, std::make_pair(0, M2 - 1), std::make_pair(0, M1 - 1),
std::make_pair(start, stop), op);
}
}
}
// better be careful
remove(filename.c_str());
rename(new_filename.c_str(), filename.c_str());
file_streams_[filename] = file_streams_[new_filename];
stream_check(filename, "rb");
file_streams_.erase(new_filename);
// keep tsizes_ separate and do not ovwrt sizes_ in case of STORE directive
files_.erase(new_file);
tsizes_[filename] = sizes;
}
size_t DFHelper::get_space_size(std::string name) {
if (spaces_.find(name) == spaces_.end()) {
std::stringstream error;
error << "DFHelper:get_space_size: " << name << " not found.";
throw PSIEXCEPTION(error.str().c_str());
}
return std::get<1>(spaces_[name]);
}
size_t DFHelper::get_tensor_size(std::string name) {
if (transf_.find(name) == transf_.end()) {
std::stringstream error;
error << "DFHelper:get_tensor_size: " << name << " not found.";
throw PSIEXCEPTION(error.str().c_str());
}
std::tuple<size_t, size_t, size_t> s = sizes_[std::get<1>(files_[name])];
return std::get<0>(s) * std::get<1>(s) * std::get<2>(s);
}
std::tuple<size_t, size_t, size_t> DFHelper::get_tensor_shape(std::string name) {
if (transf_.find(name) == transf_.end()) {
std::stringstream error;
error << "DFHelper:get_tensor_size: " << name << " not found.";
throw PSIEXCEPTION(error.str().c_str());
}
return sizes_[std::get<1>(files_[name])];
}
void DFHelper::build_JK(std::vector<SharedMatrix> Cleft, std::vector<SharedMatrix> Cright,
std::vector<SharedMatrix> D, std::vector<SharedMatrix> J,
std::vector<SharedMatrix> K, size_t max_nocc,
bool do_J, bool do_K, bool do_wK, bool lr_symmetric) {
if(debug_) {
outfile->Printf("Entering DFHelper::build_JK\n");
}
if(do_J || do_K) {
timer_on("DFH: compute_JK()");
compute_JK(Cleft, Cright, D, J, K, max_nocc, do_J, do_K, do_wK, lr_symmetric);
timer_off("DFH: compute_JK()");
}
else {
timer_on("DFH: compute_wK()");
; // TODO compute_wK(Cleft, Cright, D, J, K, max_nocc, do_J, do_K, do_wK);
timer_off("DFH: compute_wK()");
}
if(debug_) {
outfile->Printf("Exiting DFHelper::build_JK\n");
}
}
void DFHelper::compute_JK(std::vector<SharedMatrix> Cleft, std::vector<SharedMatrix> Cright,
std::vector<SharedMatrix> D, std::vector<SharedMatrix> J,
std::vector<SharedMatrix> K, size_t max_nocc,
bool do_J, bool do_K, bool do_wK, bool lr_symmetric) {
// outfile->Printf("\n ==> DFHelper:--Begin J/K builds <==\n\n");
// outfile->Printf("\n ==> Using the %s directive with AO_CORE = %d <==\n\n", method_.c_str(), AO_core_);
// size checks for C matrices occur in jk.cc
// computing D occurs inside of jk.cc
size_t naux = naux_;
size_t nao = nao_;
// determine buffer sizes and blocking scheme
// would love to move this to initialize(), but
// we would need to know max_nocc_ beforehand
// two major advantages would arise from moving this
// 1. we could predict the blocks used, write them to different files, and improve IO, otherwise
// the strided disk reads for the AOs will result in a definite loss to DiskDFJK in the disk-bound realm
// 2. we could allocate the buffers only once, instead of every time compute_JK() is called
std::vector<std::pair<size_t, size_t>> Qsteps;
std::tuple<size_t, size_t> info = Qshell_blocks_for_JK_build(Qsteps, max_nocc, lr_symmetric);
size_t tots = std::get<0>(info);
size_t totsb = std::get<1>(info);
// prep stream, blocking
if (!direct_ && !AO_core_) stream_check(AO_files_[AO_names_[1]], "rb");
int rank = 0;
std::vector<std::vector<double>> C_buffers(nthreads_);
// prepare C buffers
size_t nthread = nthreads_;
#pragma omp parallel for firstprivate(rank) num_threads(nthreads_) schedule(static)
for (size_t i = 0; i < nthreads_; i++) {
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
std::vector<double> Cp(nao * std::max(max_nocc, nao));
C_buffers[rank] = Cp;
}
// declare bufs
std::vector<double> M; // AOs
std::vector<double> T1; // Ktmp1
std::vector<double> T2; // Ktmp2
// allocate first Ktmp
size_t Ktmp_size = (!max_nocc ? totsb * 1 : totsb * max_nocc);
Ktmp_size = std::max(Ktmp_size * nao, nthreads_ * naux); // max necessary
T1.reserve(Ktmp_size);
// if lr_symmetric, we can be more clever with mem usage. T2 is used for both the
// second tmp in the K build, as well as the completed, pruned J build.
if (lr_symmetric) {
Ktmp_size = nao * nao; // size for pruned J build
} else {
Ktmp_size = std::max(nao * nao, Ktmp_size); // max necessary
}
T2.reserve(Ktmp_size);
double* T1p = T1.data();
double* T2p = T2.data();
double* Mp;
if (!AO_core_) {
M.reserve(tots);
Mp = M.data();
} else
Mp = Ppq_.data();
// transform in steps (blocks of Q)
for (size_t j = 0, bcount = 0; j < Qsteps.size(); j++) {
// Qshell step info
size_t start = std::get<0>(Qsteps[j]);
size_t stop = std::get<1>(Qsteps[j]);
size_t begin = Qshell_aggs_[start];
size_t end = Qshell_aggs_[stop + 1] - 1;
size_t block_size = end - begin + 1;
// print step info
// outfile->Printf(" Qshell: (%zu, %zu)", start, stop);
// outfile->Printf(", PHI: (%zu, %zu), size: %zu\n", begin, end, block_size);
// get AO chunk according to directive
timer_on("DFH: Grabbing AOs");
if (!AO_core_) {
grab_AO(start, stop, Mp);
}
timer_off("DFH: Grabbing AOs");
if(do_J) {
timer_on("DFH: compute_J");
if(lr_symmetric) {
compute_J_symm(D, J, Mp, T1p, T2p, C_buffers, bcount, block_size);
} else {
compute_J(D, J, Mp, T1p, T2p, C_buffers, bcount, block_size);
}
timer_off("DFH: compute_J");
}
if(do_K) {
timer_on("DFH: compute_K");
compute_K(Cleft, Cright, K, T1p, T2p, Mp, bcount, block_size, C_buffers, lr_symmetric);
timer_off("DFH: compute_K");
}
bcount += block_size;
}
// outfile->Printf("\n ==> DFHelper:--End J/K Builds (disk)<==\n\n");
}
void DFHelper::compute_J_symm(std::vector<SharedMatrix> D, std::vector<SharedMatrix> J, double* Mp, double* T1p,
double* T2p, std::vector<std::vector<double>>& D_buffers, size_t bcount,
size_t block_size) {
size_t nao = nao_;
size_t naux = naux_;
int rank = 0;
for (size_t i = 0; i < J.size(); i++) {
// grab orbital spaces
double* Dp = D[i]->pointer()[0];
double* Jp = J[i]->pointer()[0];
// initialize Tmp (pQ)
fill(T1p, nthreads_ * naux, 0.0);
#pragma omp parallel for private(rank) schedule(guided) num_threads(nthreads_)
for (size_t k = 0; k < nao; k++) {
size_t si = small_skips_[k];
size_t mi = symm_small_skips_[k];
size_t skip = symm_ignored_columns_[k];
size_t jump = (AO_core_ ? big_skips_[k] + bcount * si : (big_skips_[k] * block_size) / naux);
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
for (size_t m = k, sp_count = -1; m < nao; m++) {
if (schwarz_fun_mask_[k * nao + m]) {
sp_count++;
D_buffers[rank][sp_count] = (m == k ? Dp[nao * k + m] : 2 * Dp[nao * k + m]);
}
}
// (Qm)(m) -> (Q)
C_DGEMV('N', block_size, mi, 1.0, &Mp[jump + skip], si, &D_buffers[rank][0], 1, 1.0,
&T1p[rank * naux], 1);
}
// reduce
for (size_t k = 1; k < nthreads_; k++) {
for (size_t l = 0; l < naux; l++) T1p[l] += T1p[k * naux + l];
}
// complete pruned J
#pragma omp parallel for schedule(guided) num_threads(nthreads_)
for (size_t k = 0; k < nao; k++) {
size_t si = small_skips_[k];
size_t mi = symm_small_skips_[k];
size_t skip = symm_ignored_columns_[k];
size_t jump = (AO_core_ ? big_skips_[k] + bcount * si : (big_skips_[k] * block_size) / naux);
C_DGEMV('T', block_size, mi, 1.0, &Mp[jump + skip], si, T1p, 1, 0.0, &T2p[k * nao], 1);
}
// unpack from sparse to dense
for (size_t k = 0; k < nao; k++) {
for (size_t m = k + 1, count = 0; m < nao; m++) { // assumes diagonal exists to avoid if FIXME
if (schwarz_fun_mask_[k * nao + m]) {
count++;
Jp[k * nao + m] += T2p[k * nao + count];
Jp[m * nao + k] += T2p[k * nao + count];
}
}
}
for (size_t k = 0; k < nao; k++) Jp[k * nao + k] += T2p[k * nao];
}
}
void DFHelper::fill(double* b, size_t count, double value) {
#pragma omp parallel for simd num_threads(nthreads_) schedule(static)
for (size_t i = 0; i < count; i++){
b[i] = value;
}
}
void DFHelper::compute_J(std::vector<SharedMatrix> D, std::vector<SharedMatrix> J, double* Mp, double* T1p,
double* T2p, std::vector<std::vector<double>>& D_buffers, size_t bcount, size_t block_size) {
size_t nao = nao_;
size_t naux = naux_;
int rank = 0;
for (size_t i = 0; i < J.size(); i++) {
// grab orbital spaces
double* Dp = D[i]->pointer()[0];
double* Jp = J[i]->pointer()[0];
// initialize Tmp (pQ)
fill(T1p, nthreads_ * naux, 0.0);
#pragma omp parallel for firstprivate(nao, naux, block_size) private(rank) schedule(guided) num_threads(nthreads_)
for (size_t k = 0; k < nao; k++) {
size_t sp_size = small_skips_[k];
size_t jump = (AO_core_ ? big_skips_[k] + bcount * sp_size : (big_skips_[k] * block_size) / naux);
#ifdef _OPENMP
rank = omp_get_thread_num();
#endif
for (size_t m = 0, sp_count = -1; m < nao; m++) {
if (schwarz_fun_mask_[k * nao + m]) {
sp_count++;
D_buffers[rank][sp_count] = Dp[nao * k + m];
}
}
// (Qm)(m) -> (Q)
C_DGEMV('N', block_size, sp_size, 1.0, &Mp[jump], sp_size, &D_buffers[rank][0], 1, 1.0,
&T1p[rank * naux], 1);
}
// reduce
for (size_t k = 1; k < nthreads_; k++) {
for (size_t l = 0; l < naux; l++) T1p[l] += T1p[k * naux + l];
}
// complete pruned J
#pragma omp parallel for schedule(guided) num_threads(nthreads_)
for (size_t k = 0; k < nao; k++) {
size_t sp_size = small_skips_[k];
size_t jump = (AO_core_ ? big_skips_[k] + bcount * sp_size : (big_skips_[k] * block_size) / naux);
C_DGEMV('T', block_size, sp_size, 1.0, &Mp[jump], sp_size, T1p, 1, 0.0, &T2p[k * nao], 1);
}
// unpack from sparse to dense
for (size_t k = 0; k < nao; k++) {
for (size_t m = 0, count = -1; m < nao; m++) {
if (schwarz_fun_mask_[k * nao + m]) {
count++;
Jp[k * nao + m] += T2p[k * nao + count];
}
}
}
}
}
void DFHelper::compute_K(std::vector<SharedMatrix> Cleft, std::vector<SharedMatrix> Cright,
std::vector<SharedMatrix> K, double* T1p, double* T2p, double* Mp, size_t bcount,
size_t block_size, std::vector<std::vector<double>>& C_buffers, bool lr_symmetric) {
size_t nao = nao_;
size_t naux = naux_;
for (size_t i = 0; i < K.size(); i++) {
size_t nocc = Cleft[i]->colspi()[0];
if(!nocc) { continue; }
double* Clp = Cleft[i]->pointer()[0];
double* Crp = Cright[i]->pointer()[0];
double* Kp = K[i]->pointer()[0];
// compute first tmp
first_transform_pQq(nao, naux, nocc, bcount, block_size, Mp, T1p, Clp, C_buffers);
// compute second tmp
if(lr_symmetric){
T2p = T1p;
} else {
first_transform_pQq(nao, naux, nocc, bcount, block_size, Mp, T2p, Crp, C_buffers);
}
// compute K
C_DGEMM('N', 'T', nao, nao, nocc * block_size, 1.0, T1p, nocc * block_size, T2p,
nocc * block_size, 1.0, Kp, nao);
}
}
} // End namespaces
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