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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2019 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 "psi4/libdpd/dpd.h"
#include "psi4/libpsio/psio.hpp"
#include <cmath>
namespace psi {
namespace cctransort {
void b_spinad(std::shared_ptr<PSIO> psio) {
dpdbuf4 B, Bs, Ba;
// This should probably replace the (VV|VV) sort in sort_tei so that we limit disk usage
global_dpd_->buf4_init(&B, PSIF_CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
global_dpd_->buf4_init(&Bs, PSIF_CC_BINTS, 0, 8, 8, 8, 8, 0, "B(+) <ab|cd> + <ab|dc>");
global_dpd_->buf4_scm(&Bs, 0.0);
global_dpd_->buf4_init(&Ba, PSIF_CC_BINTS, 0, 9, 9, 9, 9, 0, "B(-) <ab|cd> - <ab|dc>");
global_dpd_->buf4_scm(&Ba, 0.0);
for (int h = 0; h < B.params->nirreps; h++) {
global_dpd_->buf4_mat_irrep_row_init(&B, h);
global_dpd_->buf4_mat_irrep_row_init(&Bs, h);
global_dpd_->buf4_mat_irrep_row_init(&Ba, h);
for (int ab = 0; ab < Bs.params->rowtot[h]; ab++) {
int a = Bs.params->roworb[h][ab][0];
int b = Bs.params->roworb[h][ab][1];
int AB = B.params->rowidx[a][b];
global_dpd_->buf4_mat_irrep_row_rd(&B, h, AB);
for (int cd = 0; cd < Bs.params->coltot[h]; cd++) {
int c = Bs.params->colorb[h][cd][0];
int d = Bs.params->colorb[h][cd][1];
int CD = B.params->colidx[c][d];
int DC = B.params->colidx[d][c];
Bs.matrix[h][0][cd] = B.matrix[h][0][CD] + B.matrix[h][0][DC];
Ba.matrix[h][0][cd] = B.matrix[h][0][CD] - B.matrix[h][0][DC];
}
global_dpd_->buf4_mat_irrep_row_wrt(&Bs, h, ab);
global_dpd_->buf4_mat_irrep_row_wrt(&Ba, h, ab);
}
global_dpd_->buf4_mat_irrep_row_close(&Ba, h);
global_dpd_->buf4_mat_irrep_row_close(&Bs, h);
global_dpd_->buf4_mat_irrep_row_close(&B, h);
}
global_dpd_->buf4_close(&Ba);
global_dpd_->buf4_close(&Bs);
global_dpd_->buf4_close(&B);
/* Generate <ab|cc> components of B(+) */
global_dpd_->buf4_init(&Bs, PSIF_CC_BINTS, 0, 8, 8, 8, 8, 0, "B(+) <ab|cd> + <ab|dc>");
int nvirt = 0;
for (int h = 0; h < Bs.params->nirreps; h++) nvirt += Bs.params->ppi[h];
int rows_per_bucket = dpd_memfree() / (Bs.params->coltot[0] + nvirt);
if (rows_per_bucket > Bs.params->rowtot[0]) rows_per_bucket = Bs.params->rowtot[0];
int nbuckets = (int)std::ceil((double)Bs.params->rowtot[0] / (double)rows_per_bucket);
int rows_left = Bs.params->rowtot[0] % rows_per_bucket;
global_dpd_->buf4_mat_irrep_init_block(&Bs, 0, rows_per_bucket);
double **B_diag = global_dpd_->dpd_block_matrix(rows_per_bucket, nvirt);
psio_address next = PSIO_ZERO;
int m;
for (m = 0; m < (rows_left ? nbuckets - 1 : nbuckets); m++) {
int row_start = m * rows_per_bucket;
global_dpd_->buf4_mat_irrep_rd_block(&Bs, 0, row_start, rows_per_bucket);
for (int ab = 0; ab < rows_per_bucket; ab++)
for (int Gc = 0; Gc < Bs.params->nirreps; Gc++)
for (int C = 0; C < Bs.params->rpi[Gc]; C++) {
int c = Bs.params->roff[Gc] + C;
int cc = Bs.params->colidx[c][c];
B_diag[ab][c] = Bs.matrix[0][ab][cc];
}
psio->write(PSIF_CC_BINTS, "B(+) <ab|cc>", (char *)B_diag[0], rows_per_bucket * nvirt * sizeof(double), next,
&next);
}
if (rows_left) {
int row_start = m * rows_per_bucket;
global_dpd_->buf4_mat_irrep_rd_block(&Bs, 0, row_start, rows_left);
for (int ab = 0; ab < rows_left; ab++)
for (int Gc = 0; Gc < Bs.params->nirreps; Gc++)
for (int C = 0; C < Bs.params->rpi[Gc]; C++) {
int c = Bs.params->roff[Gc] + C;
int cc = Bs.params->colidx[c][c];
B_diag[ab][c] = Bs.matrix[0][ab][cc];
}
psio->write(PSIF_CC_BINTS, "B(+) <ab|cc>", (char *)B_diag[0], rows_left * nvirt * sizeof(double), next, &next);
}
global_dpd_->free_dpd_block(B_diag, rows_per_bucket, nvirt);
global_dpd_->buf4_mat_irrep_close_block(&Bs, 0, rows_per_bucket);
global_dpd_->buf4_close(&Bs);
}
} // namespace cctransort
} // namespace psi
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