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/*
* This file is a part of TiledArray.
* Copyright (C) 2013 Virginia Tech
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program 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 General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
*/
#include <tiledarray.h>
#include <iomanip>
#include "input_data.h"
using namespace TiledArray;
using namespace TiledArray::expressions;
int main(int argc, char** argv) {
// Initialize runtime
TiledArray::World& world = TiledArray::initialize(argc, argv);
std::string file_name = argv[1];
// Open input file.
std::ifstream input(file_name.c_str());
if (!input.fail()) {
// Read input data.
if (world.rank() == 0) std::cout << "Reading input...";
InputData data(input);
input.close();
if (world.rank() == 0) std::cout << " done.\nConstructing Fock tensors...";
// Construct Fock tensor
TiledArray::TSpArrayD f_a_oo = data.make_f(world, alpha, occ, occ);
TiledArray::TSpArrayD f_a_vv = data.make_f(world, alpha, vir, vir);
// Just make references to the data since the input is closed shell.
TiledArray::TSpArrayD& f_b_oo = f_a_oo;
TiledArray::TSpArrayD& f_b_vv = f_a_vv;
// Fence to make sure Fock tensors are initialized on all nodes
world.gop.fence();
if (world.rank() == 0) std::cout << " done.\nConstructing v_ab tensors...";
// Construct the integral tensors
TiledArray::TSpArrayD v_ab_oooo = data.make_v_ab(world, occ, occ, occ, occ);
TiledArray::TSpArrayD v_ab_vvoo = data.make_v_ab(world, vir, vir, occ, occ);
TiledArray::TSpArrayD v_ab_oovv = data.make_v_ab(world, occ, occ, vir, vir);
TiledArray::TSpArrayD v_ab_vovo = data.make_v_ab(world, vir, occ, vir, occ);
TiledArray::TSpArrayD v_ab_ovov = data.make_v_ab(world, occ, vir, occ, vir);
TiledArray::TSpArrayD v_ab_voov = data.make_v_ab(world, vir, occ, occ, vir);
TiledArray::TSpArrayD v_ab_ovvo = data.make_v_ab(world, occ, vir, vir, occ);
TiledArray::TSpArrayD v_ab_vvvv = data.make_v_ab(world, vir, vir, vir, vir);
// Fence to make sure data on all nodes has been initialized
world.gop.fence();
if (world.rank() == 0)
std::cout << " done.\nConstructing v_aa and v_bb tensors...";
TiledArray::TSpArrayD v_aa_oooo;
v_aa_oooo("i,j,k,l") = v_ab_oooo("i,j,k,l") - v_ab_oooo("i,j,l,k");
TiledArray::TSpArrayD v_aa_vvoo;
v_aa_vvoo("a,b,i,j") = v_ab_vvoo("a,b,i,j") - v_ab_vvoo("a,b,j,i");
TiledArray::TSpArrayD v_aa_vovo;
v_aa_vovo("a,i,b,j") = v_ab_vovo("a,i,b,j") - v_ab_voov("a,i,j,b");
TiledArray::TSpArrayD v_aa_oovv;
v_aa_oovv("i,j,a,b") = v_ab_oovv("i,j,a,b") - v_ab_oovv("i,j,b,a");
TiledArray::TSpArrayD v_aa_vvvv;
v_aa_vvvv("a,b,c,d") = v_ab_vvvv("a,b,c,d") - v_ab_vvvv("a,b,d,c");
// Just make references to the data since the input is closed shell.
TiledArray::TSpArrayD& v_bb_oooo = v_aa_oooo;
TiledArray::TSpArrayD& v_bb_vvoo = v_aa_vvoo;
TiledArray::TSpArrayD& v_bb_vovo = v_aa_vovo;
TiledArray::TSpArrayD& v_bb_oovv = v_aa_oovv;
TiledArray::TSpArrayD& v_bb_vvvv = v_aa_vvvv;
// Fence again to make sure data all the integral tensors have been
// initialized
world.gop.fence();
if (world.rank() == 0) std::cout << " done.\n";
TiledArray::TSpArrayD t_aa_vvoo(world, v_aa_vvoo.trange(),
v_aa_vvoo.shape());
for (auto it = t_aa_vvoo.range().begin(); it != t_aa_vvoo.range().end();
++it)
if (t_aa_vvoo.is_local(*it) && (!t_aa_vvoo.is_zero(*it)))
t_aa_vvoo.set(*it, 0.0);
TiledArray::TSpArrayD t_ab_vvoo(world, v_ab_vvoo.trange(),
v_ab_vvoo.shape());
for (auto it = t_ab_vvoo.range().begin(); it != t_ab_vvoo.range().end();
++it)
if (t_ab_vvoo.is_local(*it) && (!t_ab_vvoo.is_zero(*it)))
t_ab_vvoo.set(*it, 0.0);
TiledArray::TSpArrayD t_bb_vvoo(world, v_bb_vvoo.trange(),
v_bb_vvoo.shape());
for (auto it = t_bb_vvoo.range().begin(); it != t_bb_vvoo.range().end();
++it)
if (t_bb_vvoo.is_local(*it) && (!t_bb_vvoo.is_zero(*it)))
t_bb_vvoo.set(*it, 0.0);
TiledArray::TSpArrayD D_vvoo(world, v_ab_vvoo.trange(), v_ab_vvoo.shape());
for (auto it = D_vvoo.range().begin(); it != D_vvoo.range().end(); ++it)
if (D_vvoo.is_local(*it) && (!D_vvoo.is_zero(*it)))
D_vvoo.set(*it, world.taskq.add(data, &InputData::make_D_vvoo_tile,
D_vvoo.trange().make_tile_range(*it)));
world.gop.fence();
data.clear();
if (world.rank() == 0) std::cout << "Calculating t amplitudes...\n";
double energy = 0.0;
for (unsigned int i = 0ul; i < 100; ++i) {
if (world.rank() == 0) std::cout << "Iteration " << i << "\n";
TiledArray::TSpArrayD r_aa_vvoo;
r_aa_vvoo("p1a,p2a,h1a,h2a") =
v_aa_vvoo("p1a,p2a,h1a,h2a") -
f_a_vv("p1a,p3a") * t_aa_vvoo("p2a,p3a,h1a,h2a") +
f_a_vv("p2a,p3a") * t_aa_vvoo("p1a,p3a,h1a,h2a") +
f_a_oo("h3a,h1a") * t_aa_vvoo("p1a,p2a,h2a,h3a") -
f_a_oo("h3a,h2a") * t_aa_vvoo("p1a,p2a,h1a,h3a") +
0.5 * t_aa_vvoo("p3a,p4a,h1a,h2a") * v_aa_vvvv("p1a,p2a,p3a,p4a") +
v_ab_voov("p1a,h3b,h1a,p3b") * t_ab_vvoo("p2a,p3b,h2a,h3b") -
v_aa_vovo("p1a,h3a,p3a,h1a") * t_aa_vvoo("p2a,p3a,h2a,h3a") -
v_ab_voov("p1a,h3b,h2a,p3b") * t_ab_vvoo("p2a,p3b,h1a,h3b") +
v_aa_vovo("p1a,h3a,p3a,h2a") * t_aa_vvoo("p2a,p3a,h1a,h3a") -
v_ab_voov("p2a,h3b,h1a,p3b") * t_ab_vvoo("p1a,p3b,h2a,h3b") +
v_aa_vovo("p2a,h3a,p3a,h1a") * t_aa_vvoo("p1a,p3a,h2a,h3a") +
v_ab_voov("p2a,h3b,h2a,p3b") * t_ab_vvoo("p1a,p3b,h1a,h3b") -
v_aa_vovo("p2a,h3a,p3a,h2a") * t_aa_vvoo("p1a,p3a,h1a,h3a") +
0.5 * v_aa_oooo("h3a,h4a,h1a,h2a") * t_aa_vvoo("p1a,p2a,h3a,h4a") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p2a,p4b,h3a,h4b") *
t_aa_vvoo("p1a,p3a,h1a,h2a") -
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p2a,p4a,h3a,h4a") *
t_aa_vvoo("p1a,p3a,h1a,h2a") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p1a,p4b,h3a,h4b") *
t_aa_vvoo("p2a,p3a,h1a,h2a") +
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p1a,p4a,h3a,h4a") *
t_aa_vvoo("p2a,p3a,h1a,h2a") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h2a,h4b") *
t_aa_vvoo("p1a,p2a,h1a,h3a") -
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p3a,p4a,h2a,h4a") *
t_aa_vvoo("p1a,p2a,h1a,h3a") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h1a,h4b") *
t_aa_vvoo("p1a,p2a,h2a,h3a") -
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p3a,p4a,h1a,h3a") *
t_aa_vvoo("p1a,p2a,h2a,h4a") +
0.25 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p3a,p4a,h1a,h2a") *
t_aa_vvoo("p1a,p2a,h3a,h4a") +
v_bb_oovv("h3b,h4b,p3b,p4b") * t_ab_vvoo("p1a,p3b,h1a,h3b") *
t_ab_vvoo("p2a,p4b,h2a,h4b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p1a,p4b,h1a,h4b") *
t_aa_vvoo("p2a,p3a,h2a,h3a") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_aa_vvoo("p1a,p3a,h1a,h3a") *
t_ab_vvoo("p2a,p4b,h2a,h4b") +
v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p1a,p3a,h1a,h3a") *
t_aa_vvoo("p2a,p4a,h2a,h4a") -
v_bb_oovv("h3b,h4b,p3b,p4b") * t_ab_vvoo("p2a,p3b,h1a,h3b") *
t_ab_vvoo("p1a,p4b,h2a,h4b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p2a,p4b,h1a,h4b") *
t_aa_vvoo("p1a,p3a,h2a,h3a") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_aa_vvoo("p2a,p3a,h1a,h3a") *
t_ab_vvoo("p1a,p4b,h2a,h4b") -
v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p2a,p3a,h1a,h3a") *
t_aa_vvoo("p1a,p4a,h2a,h4a");
world.gop.fence();
TiledArray::TSpArrayD r_ab_vvoo;
r_ab_vvoo("p1a,p2b,h1a,h2b") =
v_ab_vvoo("p1a,p2b,h1a,h2b") +
f_a_vv("p1a,p3a") * t_ab_vvoo("p3a,p2b,h1a,h2b") +
f_b_vv("p2b,p3b") * t_ab_vvoo("p1a,p3b,h1a,h2b") -
f_a_oo("h3a,h1a") * t_ab_vvoo("p1a,p2b,h3a,h2b") -
f_b_oo("h3b,h2b") * t_ab_vvoo("p1a,p2b,h1a,h3b") +
t_ab_vvoo("p3a,p4b,h1a,h2b") * v_ab_vvvv("p1a,p2b,p3a,p4b") +
v_ab_voov("p1a,h3b,h1a,p3b") * t_bb_vvoo("p2b,p3b,h2b,h3b") -
v_aa_vovo("p1a,h3a,p3a,h1a") * t_ab_vvoo("p3a,p2b,h3a,h2b") -
v_ab_vovo("p1a,h3b,p3a,h2b") * t_ab_vvoo("p3a,p2b,h1a,h3b") -
v_ab_ovov("h3a,p2b,h1a,p3b") * t_ab_vvoo("p1a,p3b,h3a,h2b") -
v_bb_vovo("p2b,h3b,p3b,h2b") * t_ab_vvoo("p1a,p3b,h1a,h3b") +
v_ab_ovvo("h3a,p2b,p3a,h2b") * t_aa_vvoo("p1a,p3a,h1a,h3a") +
v_ab_oooo("h3a,h4b,h1a,h2b") * t_ab_vvoo("p1a,p2b,h3a,h4b") -
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p2b,p4b,h3b,h4b") *
t_ab_vvoo("p1a,p3b,h1a,h2b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p2b,h3a,h4b") *
t_ab_vvoo("p1a,p4b,h1a,h2b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p1a,p4b,h3a,h4b") *
t_ab_vvoo("p3a,p2b,h1a,h2b") -
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p1a,p4a,h3a,h4a") *
t_ab_vvoo("p3a,p2b,h1a,h2b") -
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p3b,p4b,h2b,h4b") *
t_ab_vvoo("p1a,p2b,h1a,h3b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h3a,h2b") *
t_ab_vvoo("p1a,p2b,h1a,h4b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h1a,h4b") *
t_ab_vvoo("p1a,p2b,h3a,h2b") +
0.5 * v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p3a,p4a,h1a,h3a") *
t_ab_vvoo("p1a,p2b,h4a,h2b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h1a,h2b") *
t_ab_vvoo("p1a,p2b,h3a,h4b") +
v_bb_oovv("h3b,h4b,p3b,p4b") * t_ab_vvoo("p1a,p3b,h1a,h3b") *
t_bb_vvoo("p2b,p4b,h2b,h4b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p1a,p4b,h1a,h4b") *
t_ab_vvoo("p3a,p2b,h3a,h2b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_aa_vvoo("p1a,p3a,h1a,h3a") *
t_bb_vvoo("p2b,p4b,h2b,h4b") +
v_aa_oovv("h3a,h4a,p3a,p4a") * t_aa_vvoo("p1a,p3a,h1a,h3a") *
t_ab_vvoo("p4a,p2b,h4a,h2b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p2b,h1a,h4b") *
t_ab_vvoo("p1a,p4b,h3a,h2b");
world.gop.fence();
TiledArray::TSpArrayD r_bb_vvoo;
r_bb_vvoo("p1b,p2b,h1b,h2b") =
v_bb_vvoo("p1b,p2b,h1b,h2b") -
f_b_vv("p1b,p3b") * t_bb_vvoo("p2b,p3b,h1b,h2b") +
f_b_vv("p2b,p3b") * t_bb_vvoo("p1b,p3b,h1b,h2b") +
f_b_oo("h3b,h1b") * t_bb_vvoo("p1b,p2b,h2b,h3b") -
f_b_oo("h3b,h2b") * t_bb_vvoo("p1b,p2b,h1b,h3b") +
0.5 * t_bb_vvoo("p3b,p4b,h1b,h2b") * v_bb_vvvv("p1b,p2b,p3b,p4b") -
v_bb_vovo("p1b,h3b,p3b,h1b") * t_bb_vvoo("p2b,p3b,h2b,h3b") +
v_ab_ovvo("h3a,p1b,p3a,h1b") * t_ab_vvoo("p3a,p2b,h3a,h2b") +
v_bb_vovo("p1b,h3b,p3b,h2b") * t_bb_vvoo("p2b,p3b,h1b,h3b") -
v_ab_ovvo("h3a,p1b,p3a,h2b") * t_ab_vvoo("p3a,p2b,h3a,h1b") +
v_bb_vovo("p2b,h3b,p3b,h1b") * t_bb_vvoo("p1b,p3b,h2b,h3b") -
v_ab_ovvo("h3a,p2b,p3a,h1b") * t_ab_vvoo("p3a,p1b,h3a,h2b") -
v_bb_vovo("p2b,h3b,p3b,h2b") * t_bb_vvoo("p1b,p3b,h1b,h3b") +
v_ab_ovvo("h3a,p2b,p3a,h2b") * t_ab_vvoo("p3a,p1b,h3a,h1b") +
0.5 * v_bb_oooo("h3b,h4b,h1b,h2b") * t_bb_vvoo("p1b,p2b,h3b,h4b") -
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p2b,p4b,h3b,h4b") *
t_bb_vvoo("p1b,p3b,h1b,h2b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p2b,h3a,h4b") *
t_bb_vvoo("p1b,p4b,h1b,h2b") +
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p1b,p4b,h3b,h4b") *
t_bb_vvoo("p2b,p3b,h1b,h2b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p1b,h3a,h4b") *
t_bb_vvoo("p2b,p4b,h1b,h2b") -
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p3b,p4b,h2b,h4b") *
t_bb_vvoo("p1b,p2b,h1b,h3b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h3a,h2b") *
t_bb_vvoo("p1b,p2b,h1b,h4b") -
0.5 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p3b,p4b,h1b,h3b") *
t_bb_vvoo("p1b,p2b,h2b,h4b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p4b,h3a,h1b") *
t_bb_vvoo("p1b,p2b,h2b,h4b") +
0.25 * v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p3b,p4b,h1b,h2b") *
t_bb_vvoo("p1b,p2b,h3b,h4b") +
v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p1b,p3b,h1b,h3b") *
t_bb_vvoo("p2b,p4b,h2b,h4b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p2b,h3a,h2b") *
t_bb_vvoo("p1b,p4b,h1b,h4b") +
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p1b,h3a,h1b") *
t_bb_vvoo("p2b,p4b,h2b,h4b") +
v_aa_oovv("h3a,h4a,p3a,p4a") * t_ab_vvoo("p3a,p1b,h3a,h1b") *
t_ab_vvoo("p4a,p2b,h4a,h2b") -
v_bb_oovv("h3b,h4b,p3b,p4b") * t_bb_vvoo("p2b,p3b,h1b,h3b") *
t_bb_vvoo("p1b,p4b,h2b,h4b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p1b,h3a,h2b") *
t_bb_vvoo("p2b,p4b,h1b,h4b") -
v_ab_oovv("h3a,h4b,p3a,p4b") * t_ab_vvoo("p3a,p2b,h3a,h1b") *
t_bb_vvoo("p1b,p4b,h2b,h4b") -
v_aa_oovv("h3a,h4a,p3a,p4a") * t_ab_vvoo("p3a,p2b,h3a,h1b") *
t_ab_vvoo("p4a,p1b,h4a,h2b");
world.gop.fence();
t_aa_vvoo("a,b,i,j") =
D_vvoo("a,b,i,j") * r_aa_vvoo("a,b,i,j") + t_aa_vvoo("a,b,i,j");
t_ab_vvoo("a,b,i,j") =
D_vvoo("a,b,i,j") * r_ab_vvoo("a,b,i,j") + t_ab_vvoo("a,b,i,j");
t_bb_vvoo("a,b,i,j") =
D_vvoo("a,b,i,j") * r_bb_vvoo("a,b,i,j") + t_bb_vvoo("a,b,i,j");
const double error =
(r_aa_vvoo("a,b,i,j") + r_ab_vvoo("a,b,i,j") + r_bb_vvoo("a,b,i,j"))
.norm();
energy = 0.25 * (t_aa_vvoo("a,b,i,j").dot(v_aa_vvoo("a,b,i,j")) +
t_bb_vvoo("a,b,i,j").dot(v_bb_vvoo("a,b,i,j"))) +
t_ab_vvoo("a,b,i,j").dot(v_ab_vvoo("a,b,i,j"));
world.gop.fence();
if (world.rank() == 0)
std::cout << " error = " << std::setprecision(12) << error << "\n"
<< " energy = " << std::setprecision(12) << energy << "\n";
if (error < 1.0e-10) break;
}
if (world.rank() == 0) {
std::cout << "CCD energy = " << std::setprecision(12) << energy << "\n";
std::cout << "Done!\n";
}
} else {
std::cout << "Unable to open file: " << file_name << "\n";
// stop the madenss runtime
TiledArray::finalize();
return 1;
}
TiledArray::finalize();
return 0;
}
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