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/*------------------------------------------------------------------------------------------------*/
/* Copyright (C) by the DBCSR developers group - All rights reserved */
/* This file is part of the DBCSR library. */
/* */
/* For information on the license, see the LICENSE file. */
/* For further information please visit https://dbcsr.cp2k.org */
/* SPDX-License-Identifier: GPL-2.0+ */
/*------------------------------------------------------------------------------------------------*/
#include <algorithm>
#include <cstdint>
#include <cstdio>
#include <cstdlib>
#include <dbcsr.h>
#include <iostream>
#include <mpi.h>
#include <random>
#include <string>
#include <tensors/dbcsr_tensor.h>
#include <vector>
//-------------------------------------------------------------------------------------------------!
// Example: tensor contraction (13|2)x(54|21)=(3|45)
// tensor1 x tensor2 = tensor3
//-------------------------------------------------------------------------------------------------!
std::vector<int> random_dist(int dist_size, int nbins) {
std::vector<int> dist(dist_size);
for (int i = 0; i < dist_size; i++) dist[i] = i % nbins;
return dist;
}
void printvec(std::vector<int>& v) {
for (auto i : v) {
std::cout << i << " ";
}
std::cout << '\n' << std::endl;
}
void fill_random(dbcsr_t_tensor tensor, std::vector<std::vector<int>> nzblocks) {
int myrank, mpi_size;
int dim = nzblocks.size();
MPI_Comm_rank(MPI_COMM_WORLD, &myrank);
MPI_Comm_size(MPI_COMM_WORLD, &mpi_size);
std::random_device rd;
std::mt19937_64 gen(rd());
std::uniform_real_distribution<> dis(-1.0, 1.0);
if (myrank == 0) std::cout << "Filling Tensor..." << std::endl;
if (myrank == 0) std::cout << "Dimension: " << dim << std::endl;
int nblocks = nzblocks[0].size();
std::vector<std::vector<int>> mynzblocks(dim);
std::vector<int> idx(dim);
for (int i = 0; i != nblocks; ++i) {
// make index out of nzblocks
for (int j = 0; j != dim; ++j) idx[j] = nzblocks[j][i];
int proc = -1;
c_dbcsr_t_get_stored_coordinates(tensor, idx.data(), &proc);
if (proc == myrank) {
for (int j = 0; j != dim; ++j) mynzblocks[j].push_back(idx[j]);
}
}
std::vector<int*> dataptr(4, nullptr);
for (int i = 0; i != dim; ++i) {
dataptr[i] = mynzblocks[i].size() == 0 ? nullptr : &mynzblocks[i][0];
}
if (myrank == 0) std::cout << "Reserving blocks..." << std::endl;
if (mynzblocks[0].size() != 0)
c_dbcsr_t_reserve_blocks_index(tensor, mynzblocks[0].size(), dataptr[0], dataptr[1], dataptr[2], dataptr[3]);
auto fill_rand = [&](std::vector<double>& blk) {
for (auto& e : blk) {
e = dis(gen);
}
};
dbcsr_t_iterator iter = nullptr;
c_dbcsr_t_iterator_start(&iter, tensor);
std::vector<int> loc_idx(dim);
std::vector<int> blk_sizes(dim);
std::vector<double> block(1);
int blk = 0;
int blk_proc = 0;
while (c_dbcsr_t_iterator_blocks_left(iter)) {
c_dbcsr_t_iterator_next_block(iter, loc_idx.data(), &blk, &blk_proc, blk_sizes.data(), nullptr);
int tot = 1;
for (int i = 0; i != dim; ++i) {
tot *= blk_sizes[i];
}
block.resize(tot);
fill_rand(block);
c_dbcsr_t_put_block(tensor, loc_idx.data(), blk_sizes.data(), block.data(), nullptr, nullptr);
}
c_dbcsr_t_iterator_stop(&iter);
MPI_Barrier(MPI_COMM_WORLD);
}
int main(int argc, char* argv[]) {
MPI_Init(&argc, &argv);
int mpi_size, mpi_rank;
MPI_Comm_size(MPI_COMM_WORLD, &mpi_size);
MPI_Comm_rank(MPI_COMM_WORLD, &mpi_rank);
c_dbcsr_init_lib(MPI_COMM_WORLD, nullptr);
dbcsr_t_pgrid pgrid_3d = nullptr;
dbcsr_t_pgrid pgrid_4d = nullptr;
std::vector<int> dims4(4);
std::vector<int> dims3(3);
MPI_Fint fcomm = MPI_Comm_c2f(MPI_COMM_WORLD);
c_dbcsr_t_pgrid_create(&fcomm, dims3.data(), dims3.size(), &pgrid_3d, nullptr);
c_dbcsr_t_pgrid_create(&fcomm, dims4.data(), dims4.size(), &pgrid_4d, nullptr);
if (mpi_rank == 0) {
std::cout << "pgrid3-dimensions:" << std::endl;
printvec(dims3);
std::cout << "pgrid4-dimensions:" << std::endl;
printvec(dims4);
}
// block sizes
std::vector<int> blk1, blk2, blk3, blk4, blk5;
// blk indices of non-zero blocks
std::vector<int> nz11, nz12, nz13, nz21, nz22, nz24, nz25, nz33, nz34, nz35;
blk1 = {3, 9, 12, 1};
blk2 = {4, 2, 3, 1, 9, 2, 32, 10, 5, 8, 7};
blk3 = {7, 3, 8, 7, 9, 5, 10, 23, 2};
blk4 = {8, 1, 4, 13, 6};
blk5 = {4, 2, 22};
nz11 = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3};
nz12 = {2, 4, 4, 4, 5, 5, 6, 7, 9, 10, 10, 0, 0, 3, 6, 6, 8, 9, 1, 1, 4, 5, 7, 7, 8, 10, 10, 1, 3, 4, 4, 7};
nz13 = {6, 2, 4, 8, 5, 7, 1, 7, 2, 1, 2, 0, 3, 5, 1, 6, 4, 7, 2, 6, 0, 3, 2, 6, 7, 4, 7, 8, 5, 0, 1, 6};
nz21 = {0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3};
nz22 = {0, 2, 3, 5, 9, 1, 1, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 10, 0, 2, 2, 3, 4, 5, 7, 8, 10, 10, 0, 2, 3, 5, 9, 10};
nz24 = {2, 4, 1, 2, 1, 2, 4, 0, 0, 3, 1, 2, 3, 0, 3, 2, 3, 3, 1, 0, 2, 0, 0, 2, 3, 2, 3, 1, 1, 2, 0, 0, 2, 1, 4, 4};
nz25 = {0, 2, 1, 0, 0, 1, 2, 0, 2, 0, 1, 2, 1, 0, 2, 1, 2, 1, 0, 1, 2, 0, 1, 2, 1, 1, 1, 2, 0, 1, 0, 2, 1, 0, 2, 1};
nz33 = {1, 3, 4, 4, 4, 5, 5, 7};
nz34 = {2, 1, 0, 0, 2, 1, 3, 4};
nz35 = {2, 1, 0, 1, 2, 1, 0, 0};
// (13|2)x(54|21)=(3|45)
// distribute blocks
std::vector<int> dist11 = random_dist(blk1.size(), dims3[0]);
std::vector<int> dist12 = random_dist(blk2.size(), dims3[1]);
std::vector<int> dist13 = random_dist(blk3.size(), dims3[2]);
std::vector<int> dist21 = random_dist(blk1.size(), dims4[0]);
std::vector<int> dist22 = random_dist(blk2.size(), dims4[1]);
std::vector<int> dist23 = random_dist(blk4.size(), dims4[2]);
std::vector<int> dist24 = random_dist(blk5.size(), dims4[3]);
std::vector<int> dist31 = random_dist(blk3.size(), dims3[0]);
std::vector<int> dist32 = random_dist(blk4.size(), dims3[1]);
std::vector<int> dist33 = random_dist(blk5.size(), dims3[2]);
if (mpi_rank == 0) {
std::cout << "dist11:" << std::endl;
printvec(dist11);
std::cout << "dist12:" << std::endl;
printvec(dist12);
std::cout << "dist13:" << std::endl;
printvec(dist13);
std::cout << "dist21:" << std::endl;
printvec(dist21);
std::cout << "dist22:" << std::endl;
printvec(dist22);
std::cout << "dist23:" << std::endl;
printvec(dist23);
std::cout << "dist24:" << std::endl;
printvec(dist24);
std::cout << "dist31:" << std::endl;
printvec(dist31);
std::cout << "dist32:" << std::endl;
printvec(dist32);
std::cout << "dist33:" << std::endl;
printvec(dist33);
}
dbcsr_t_distribution dist1 = nullptr;
dbcsr_t_distribution dist2 = nullptr;
dbcsr_t_distribution dist3 = nullptr;
// (13|2)x(54|21)=(3|45)
std::vector<int> map11, map12, map21, map22, map31, map32;
map11 = {0, 2};
map12 = {1};
map21 = {3, 2};
map22 = {1, 0};
map31 = {0};
map32 = {1, 2};
if (mpi_rank == 0) std::cout << "Creating dist objects..." << '\n' << std::endl;
// create distribution objects
c_dbcsr_t_distribution_new(
&dist1, pgrid_3d, dist11.data(), dist11.size(), dist12.data(), dist12.size(), dist13.data(), dist13.size(), nullptr, 0);
c_dbcsr_t_distribution_new(&dist2, pgrid_4d, dist21.data(), dist21.size(), dist22.data(), dist22.size(), dist23.data(),
dist23.size(), dist24.data(), dist24.size());
c_dbcsr_t_distribution_new(
&dist3, pgrid_3d, dist31.data(), dist31.size(), dist32.data(), dist32.size(), dist33.data(), dist33.size(), nullptr, 0);
MPI_Barrier(MPI_COMM_WORLD);
// create tensors
// (13|2)x(54|21)=(3|45)
dbcsr_t_tensor tensor1 = nullptr;
dbcsr_t_tensor tensor2 = nullptr;
dbcsr_t_tensor tensor3 = nullptr;
if (mpi_rank == 0) std::cout << "Creating tensors..." << std::endl;
c_dbcsr_t_create_new(&tensor1, "(13|2)", dist1, map11.data(), map11.size(), map12.data(), map12.size(), nullptr, blk1.data(),
blk1.size(), blk2.data(), blk2.size(), blk3.data(), blk3.size(), nullptr, 0);
c_dbcsr_t_create_new(&tensor2, "(54|21)", dist2, map21.data(), map21.size(), map22.data(), map22.size(), nullptr, blk1.data(),
blk1.size(), blk2.data(), blk2.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size());
c_dbcsr_t_create_new(&tensor3, "(3|45)", dist3, map31.data(), map31.size(), map32.data(), map32.size(), nullptr, blk3.data(),
blk3.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size(), nullptr, 0);
MPI_Barrier(MPI_COMM_WORLD);
// fill the tensors
if (mpi_rank == 0) std::cout << "Tensor 1" << '\n' << std::endl;
fill_random(tensor1, {nz11, nz12, nz13});
if (mpi_rank == 0) std::cout << "Tensor 2" << '\n' << std::endl;
fill_random(tensor2, {nz21, nz22, nz24, nz25});
if (mpi_rank == 0) std::cout << "Tensor 3" << '\n' << std::endl;
fill_random(tensor3, {nz33, nz34, nz35});
// contracting
// (13|2)x(54|21)=(3|45)
MPI_Barrier(MPI_COMM_WORLD);
if (mpi_rank == 0) std::cout << "Contracting..." << std::endl;
// cn : indices to be contracted
// noncn : indices not to be contracted
// mapn : how nonc indices map to tensor 3
std::vector<int> c1, nonc1, c2, nonc2, map1, map2;
c1 = {0, 1};
nonc1 = {2};
c2 = {0, 1};
nonc2 = {2, 3};
map1 = {0};
map2 = {1, 2};
int unit_nr = -1;
if (mpi_rank == 0) unit_nr = 6;
bool log_verbose = true;
// tensor_3(map_1, map_2) := 0.2 * tensor_1(notcontract_1, contract_1)
// * tensor_2(contract_2, notcontract_2)
// + 0.8 * tensor_3(map_1, map_2)
c_dbcsr_t_contract_r_dp(0.2, tensor1, tensor2, 0.8, tensor3, c1.data(), c1.size(), nonc1.data(), nonc1.size(), c2.data(),
c2.size(), nonc2.data(), nonc2.size(), map1.data(), map1.size(), map2.data(), map2.size(), nullptr, nullptr, nullptr, nullptr,
nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, &unit_nr, &log_verbose);
c_dbcsr_t_destroy(&tensor1);
c_dbcsr_t_destroy(&tensor2);
c_dbcsr_t_destroy(&tensor3);
c_dbcsr_t_pgrid_destroy(&pgrid_3d, nullptr);
c_dbcsr_t_pgrid_destroy(&pgrid_4d, nullptr);
c_dbcsr_t_distribution_destroy(&dist1);
c_dbcsr_t_distribution_destroy(&dist2);
c_dbcsr_t_distribution_destroy(&dist3);
c_dbcsr_finalize_lib();
MPI_Finalize();
return 0;
}
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