/
WejabL2.cc
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/
WejabL2.cc
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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2024 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
*/
/*! \file
\ingroup CCLAMBDA
\brief Enter brief description of file here
*/
#include <cstdio>
#include <cstring>
#include "psi4/libdpd/dpd.h"
#include "psi4/libqt/qt.h"
#include "MOInfo.h"
#include "Params.h"
#define EXTERN
#include "globals.h"
namespace psi {
namespace cclambda {
/* WejabL2(): Computes the contribution of the Wamef HBAR matrix
** elements to the Lambda double de-excitation amplitude equations.
** These contributions are given in spin orbitals as:
**
** L_ij^ab = P(ij) L_i^e Wejab
**
** where Wejab = Wamef and is defined as:
**
** Wamef = <am||ef> - t_n^a <nm||ef>
**
** [cf. Gauss and Stanton, JCP 103, 3561-3577 (1995).]
**
** By spin case of L_ij^ab, these contributions are computed as:
**
** L(IJ,AB) = L(I,E) W(EJ,AB) - L(J,E) W(EI,AB) (only one unique contraction)
** L(ij,ab) = L(i,e) W(ej,ab) - L(j,e) W(ei,ab) (only one unique contraction)
** L(Ij,Ab) = L(I,E) W(Ej,Ab) + L(j,e) W(eI,bA)
**
** TDC, July 2002
**
** NB: The ROHF case needs to be re-written to use (AM,EF) ordering
** for the Wamef matrix elements, as I've done for the UHF case.
*/
void WejabL2(int L_irr) {
int GW, GL1, GZ, Gej, Gab, Gi, Ge, Gij, Gj, Ga;
int e, E, i, I, num_j, num_i, num_e, nlinks;
dpdbuf4 W, L2;
dpdfile2 LIA, Lia;
dpdbuf4 Z, Z1, Z2;
/* RHS += P(ij) Lie * Wejab */
if (params.ref == 0) { /** RHF **/
global_dpd_->file2_init(&LIA, PSIF_CC_LAMBDA, L_irr, 0, 1, "LIA");
global_dpd_->buf4_init(&Z, PSIF_CC_TMP0, L_irr, 0, 5, 0, 5, 0, "ZIjAb");
global_dpd_->buf4_scm(&Z, 0);
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
/* dpd_contract244(&LIA, &W, &Z, 1, 2, 1, 1, 0); */
/* Out-of-core contract244 */
GW = W.file.my_irrep;
GZ = Z.file.my_irrep;
GL1 = LIA.my_irrep;
global_dpd_->file2_mat_init(&LIA);
global_dpd_->file2_mat_rd(&LIA);
for (Gej = 0; Gej < moinfo.nirreps; Gej++) {
Gab = Gej ^ GW;
Gij = Gab ^ GZ;
global_dpd_->buf4_mat_irrep_init(&Z, Gij);
for (Ge = 0; Ge < moinfo.nirreps; Ge++) {
Gi = Ge ^ GL1;
Gj = GZ ^ Gab ^ Gi;
num_j = Z.params->qpi[Gj];
num_i = LIA.params->rowtot[Gi];
num_e = LIA.params->coltot[Ge];
global_dpd_->buf4_mat_irrep_init_block(&W, Gej, num_j);
for (e = 0; e < num_e; e++) {
E = W.params->poff[Ge] + e;
global_dpd_->buf4_mat_irrep_rd_block(&W, Gej, W.row_offset[Gej][E], num_j);
for (i = 0; i < num_i; i++) {
I = Z.params->poff[Gi] + i;
nlinks = Z.params->coltot[Gab] * num_j;
if (nlinks) {
C_DAXPY(nlinks, LIA.matrix[Gi][i][e], &(W.matrix[Gej][0][0]), 1,
&(Z.matrix[Gij][Z.row_offset[Gij][I]][0]), 1);
}
}
}
global_dpd_->buf4_mat_irrep_close_block(&W, Gej, num_j);
}
global_dpd_->buf4_mat_irrep_wrt(&Z, Gij);
global_dpd_->buf4_mat_irrep_close(&Z, Gij);
}
global_dpd_->file2_mat_close(&LIA);
/* End out-of-core contract244 */
global_dpd_->buf4_close(&W);
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_axpy(&Z, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_sort_axpy(&Z, PSIF_CC_LAMBDA, qpsr, 0, 5, "New LIjAb", 1);
global_dpd_->buf4_close(&Z);
global_dpd_->file2_close(&LIA);
} else if (params.ref == 1) { /** ROHF **/
global_dpd_->file2_init(&LIA, PSIF_CC_LAMBDA, L_irr, 0, 1, "LIA");
global_dpd_->file2_init(&Lia, PSIF_CC_LAMBDA, L_irr, 0, 1, "Lia");
/** Z(IJ,AB) = L(I,E) W(EJ,AB) **/
global_dpd_->buf4_init(&Z1, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(IJ,A>B)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 11, 7, 11, 7, 0, "WAMEF");
global_dpd_->contract244(&LIA, &W, &Z1, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(IJ,AB) --> Z(JI,AB) **/
global_dpd_->buf4_sort(&Z1, PSIF_CC_TMP1, qprs, 0, 7, "Z(JI,A>B)");
/** Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB) **/
global_dpd_->buf4_init(&Z2, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(JI,A>B)");
global_dpd_->buf4_axpy(&Z2, &Z1, -1);
global_dpd_->buf4_close(&Z2);
/** Z(IJ,AB) --> New L(IJ,AB) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 0, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_axpy(&Z1, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z1);
/** Z(ij,ab) = L(i,e) W(ej,ab) **/
global_dpd_->buf4_init(&Z1, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(ij,a>b)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 11, 7, 11, 7, 0, "Wamef");
global_dpd_->contract244(&Lia, &W, &Z1, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(ij,ab) --> Z(ji,ab) **/
global_dpd_->buf4_sort(&Z1, PSIF_CC_TMP1, qprs, 0, 7, "Z(ji,a>b)");
/** Z(ij,ab) = Z(ij,ab) - Z(ji,ab) **/
global_dpd_->buf4_init(&Z2, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(ji,a>b)");
global_dpd_->buf4_axpy(&Z2, &Z1, -1);
global_dpd_->buf4_close(&Z2);
/** Z(ij,ab) --> New L(ij,ab) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 0, 7, 2, 7, 0, "New Lijab");
global_dpd_->buf4_axpy(&Z1, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z1);
/** New L(Ij,Ab) <-- L(I,E) W(Ej,Ab) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
global_dpd_->contract244(&LIA, &W, &L2, 1, 0, 0, 1, 1);
global_dpd_->buf4_close(&W);
global_dpd_->buf4_close(&L2);
/** Z(jI,bA) = -L(j,e) W(eI,bA) **/
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, L_irr, 0, 5, 0, 5, 0, "Z(jI,bA)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WaMeF");
global_dpd_->contract244(&Lia, &W, &Z, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(jI,bA) --> New L(Ij,Ab) **/
global_dpd_->buf4_sort_axpy(&Z, PSIF_CC_LAMBDA, qpsr, 0, 5, "New LIjAb", 1);
global_dpd_->buf4_close(&Z);
global_dpd_->file2_close(&Lia);
global_dpd_->file2_close(&LIA);
} else if (params.ref == 2) { /** UHF **/
global_dpd_->file2_init(&LIA, PSIF_CC_LAMBDA, L_irr, 0, 1, "LIA");
global_dpd_->file2_init(&Lia, PSIF_CC_LAMBDA, L_irr, 2, 3, "Lia");
/** Z(IJ,AB) = L(I,E) W(EJ,AB) **/
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(IJ,AB)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 21, 7, 21, 7, 0, "WAMEF");
global_dpd_->contract244(&LIA, &W, &Z, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(IJ,AB) --> Z(JI,AB) **/
global_dpd_->buf4_sort(&Z, PSIF_CC_TMP1, qprs, 0, 7, "Z(JI,AB)");
global_dpd_->buf4_close(&Z);
/** Z(IJ,AB) = Z(IJ,AB) - Z(JI,AB) **/
global_dpd_->buf4_init(&Z1, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(IJ,AB)");
global_dpd_->buf4_init(&Z2, PSIF_CC_TMP1, L_irr, 0, 7, 0, 7, 0, "Z(JI,AB)");
global_dpd_->buf4_axpy(&Z2, &Z1, -1);
global_dpd_->buf4_close(&Z2);
/** Z(IJ,AB) --> New L(IJ,AB) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 0, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_axpy(&Z1, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z1);
/** Z(ij,ab) = L(i,e) W(ej,ab) **/
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, L_irr, 10, 17, 10, 17, 0, "Z(ij,ab)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 31, 17, 31, 17, 0, "Wamef");
global_dpd_->contract244(&Lia, &W, &Z, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(ij,ab) --> Z(ji,ab) **/
global_dpd_->buf4_sort(&Z, PSIF_CC_TMP1, qprs, 10, 17, "Z(ji,ab)");
global_dpd_->buf4_close(&Z);
/** Z(ij,ab) = Z(ij,ab) - Z(ji,ab) **/
global_dpd_->buf4_init(&Z1, PSIF_CC_TMP1, L_irr, 10, 17, 10, 17, 0, "Z(ij,ab)");
global_dpd_->buf4_init(&Z2, PSIF_CC_TMP1, L_irr, 10, 17, 10, 17, 0, "Z(ji,ab)");
global_dpd_->buf4_axpy(&Z2, &Z1, -1);
global_dpd_->buf4_close(&Z2);
/** Z(ij,ab) --> New L(ij,ab) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 10, 17, 12, 17, 0, "New Lijab");
global_dpd_->buf4_axpy(&Z1, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z1);
/** New L(Ij,Ab) <-- L(I,E) W(Ej,Ab) **/
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, L_irr, 22, 28, 22, 28, 0, "New LIjAb");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 26, 28, 26, 28, 0, "WAmEf");
global_dpd_->contract244(&LIA, &W, &L2, 1, 0, 0, 1, 1);
global_dpd_->buf4_close(&W);
global_dpd_->buf4_close(&L2);
/** Z(jI,bA) = -L(j,e) W(eI,bA) **/
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, L_irr, 23, 29, 23, 29, 0, "Z(jI,bA)");
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 25, 29, 25, 29, 0, "WaMeF");
global_dpd_->contract244(&Lia, &W, &Z, 1, 0, 0, 1, 0);
global_dpd_->buf4_close(&W);
/** Z(jI,bA) --> New L(Ij,Ab) **/
global_dpd_->buf4_sort_axpy(&Z, PSIF_CC_LAMBDA, qpsr, 22, 28, "New LIjAb", 1);
global_dpd_->buf4_close(&Z);
global_dpd_->file2_close(&Lia);
global_dpd_->file2_close(&LIA);
}
}
} // namespace cclambda
} // namespace psi