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x_xi2_rhf.cc
520 lines (473 loc) · 22.4 KB
/
x_xi2_rhf.cc
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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
*/
/*! \file
\ingroup CCDENSITY
\brief Enter brief description of file here
*/
#include <cstdio>
#include "psi4/libdpd/dpd.h"
#include <cmath>
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#define EXTERN
#include "globals.h"
namespace psi {
namespace ccdensity {
void x_xi2_4_rhf();
extern void x_xi2_14();
extern void x_xi_check(char *term_lbl);
extern double norm_C_rhf(dpdfile2 *CME, dpdbuf4 *CMnEf, dpdbuf4 *CMnfE);
/* compute xi_2 amplitudes for RHF wavefunctions for zeta equations */
void x_xi2_rhf() {
dpdfile2 L1, XIA, Xia, I1, R1, F1, Z1A, Z1B;
int L_irr, R_irr, G_irr;
double tval;
dpdbuf4 D2, R2, L2, H2, I2, Z, Z2, XIJAB, Xijab, XIjAb;
L_irr = params.L_irr;
R_irr = params.R_irr;
G_irr = params.G_irr;
#ifdef DEBUG_XI
x_xi_check("reset");
#endif
/* terms 1 and 5, Xijab += (Lme Rme + 0.25 Lmnef Rmnef) <ij||eb> */
/* overlaps in params are assigned in x_xi1.c */
/* see comments in xi1_connected.c */
global_dpd_->buf4_init(&D2, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_scmcopy(&D2, PSIF_EOM_XI, "XIjAb", params.overlap1 + params.overlap2);
global_dpd_->buf4_close(&D2);
#ifdef DEBUG_XI
x_xi_check("terms 1 and 5");
#endif
/* terms 2 and 9, Xijab -= P(ab) (Lma Rme + Lmnfa Rmnfe) <ij||eb */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (Ij,Ab)");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP, G_irr, 1, 1, "LR_VV");
global_dpd_->buf4_init(&D2, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->contract424(&D2, &I1, &Z2, 3, 1, 0, 1.0, 0.0);
global_dpd_->buf4_close(&D2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, qpsr, 0, 5, "X (jI,bA)");
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (jI,bA)");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_close(&XIjAb);
#ifdef DEBUG_XI
x_xi_check("terms 2 and 9");
#endif
/* terms 3 and 10, Xijab -= P(ij) (Lie Rme + 0.5 Linef Rmnef) <mj||ab> */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (Ij,Ab)");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP, G_irr, 0, 0, "LR_OO");
global_dpd_->buf4_init(&D2, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->contract244(&I1, &D2, &Z2, 1, 0, 0, 1.0, 0.0);
global_dpd_->buf4_close(&D2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, qpsr, 0, 5, "X (jI,bA)");
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (jI,bA)");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_close(&XIjAb);
#ifdef DEBUG_XI
x_xi_check("terms 3 and 10");
#endif
x_xi2_4_rhf();
#ifdef DEBUG_XI
x_xi_check("terms 4 and 6");
#endif
/* term 7, Xijab += 0.25 Lmnab Rmnef <ij||ef> */
global_dpd_->buf4_init(&D2, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_init(&R2, PSIF_CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, R_irr, 0, 0, 0, 0, 0, "Z (Ij,Mn)");
global_dpd_->contract444(&D2, &R2, &Z2, 0, 0, 1.0, 0.0);
global_dpd_->buf4_close(&R2);
global_dpd_->buf4_close(&D2);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->contract444(&Z2, &L2, &XIjAb, 0, 1, 1.0, 1.0);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_close(&XIjAb);
#ifdef DEBUG_XI
x_xi_check("term 7");
#endif
/* term 8, Xijab += 0.25 Rmnef Lijef <mn||ab> */
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&I2, PSIF_EOM_TMP, G_irr, 0, 0, 0, 0, 0, "R2L2_OoOo");
global_dpd_->buf4_init(&D2, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->contract444(&I2, &D2, &XIjAb, 1, 1, 1.0, 1.0);
global_dpd_->buf4_close(&D2);
global_dpd_->buf4_close(&I2);
global_dpd_->buf4_close(&XIjAb);
#ifdef DEBUG_XI
x_xi_check("term 8");
#endif
/* term 11, Xijab -= 0.5 P(ab) Lijfb (Rmnef <mn||ea>) */
/* term 17 -= P(ab) Lijfb (Rmf Fma) */
/* term 20 += P(ab) Lijfb (Rme Wfmae) */
/* build 1-e intermediates to include term 17 */
/* for term 11: */
global_dpd_->file2_init(&I1, PSIF_EOM_TMP_XI, R_irr, 1, 1, "RD_VV");
global_dpd_->file2_copy(&I1, PSIF_EOM_TMP1, "X1 (F,A)");
global_dpd_->file2_close(&I1);
global_dpd_->file2_init(&I1, PSIF_EOM_TMP1, R_irr, 1, 1, "X1 (F,A)");
/* for term 20: */
global_dpd_->file2_init(&Z1A, PSIF_EOM_TMP_XI, R_irr, 1, 1, "R1Wamef_VV");
global_dpd_->file2_axpy(&Z1A, &I1, -1.0, 0);
global_dpd_->file2_close(&Z1A);
/* for term 17: */
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->file2_init(&F1, PSIF_CC_OEI, 0, 0, 1, "FME");
global_dpd_->contract222(&R1, &F1, &I1, 1, 1, 1.0, 1.0);
global_dpd_->file2_close(&F1);
global_dpd_->file2_close(&R1);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP1, R_irr, 1, 1, "X1 (F,A)");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->contract244(&I1, &L2, &Z2, 0, 2, 1, 1.0, 0.0);
global_dpd_->buf4_close(&L2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", -1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("terms 11, 17 and 20");
#endif
/* term 12, Xijab -= 0.5 P(ij) Lmjab (Rmnef <in||ef>) */
/* term 16, -= P(ij) Lmjab (Rme Fie) */
/* term 21, -= P(ij) Lmjab (Rne Winme) */
/* make 1-electron intermediates to include terms 16 and 21 as well */
/* for term 12: */
global_dpd_->file2_init(&I1, PSIF_EOM_TMP_XI, R_irr, 0, 0, "RD_OO");
global_dpd_->file2_copy(&I1, PSIF_EOM_TMP1, "X1 (M,I)");
global_dpd_->file2_close(&I1);
global_dpd_->file2_init(&I1, PSIF_EOM_TMP1, R_irr, 0, 0, "X1 (M,I)");
/* for term 21 */
global_dpd_->file2_init(&Z1A, PSIF_EOM_TMP_XI, R_irr, 0, 0, "R1Wmnie_OO");
global_dpd_->file2_axpy(&Z1A, &I1, 1.0, 1);
global_dpd_->file2_close(&Z1A);
/* for term 16: */
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->file2_init(&F1, PSIF_CC_OEI, 0, 0, 1, "FME");
global_dpd_->contract222(&R1, &F1, &I1, 0, 0, 1.0, 1.0);
global_dpd_->file2_close(&F1);
global_dpd_->file2_close(&R1);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP1, R_irr, 0, 0, "X1 (M,I)");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->contract244(&I1, &L2, &Z2, 0, 0, 0, 1.0, 0.0);
global_dpd_->buf4_close(&L2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", -1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("term 12, 16 and 21");
#endif
/* term 13 + 15, (0.25 Rmnef <mn||ef> + Rme Fme) Lijab */
if ((L_irr == 0) && (!params.connect_xi)) {
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->file2_init(&F1, PSIF_CC_OEI, 0, 0, 1, "FME");
tval = 2.0 * global_dpd_->file2_dot(&R1, &F1);
global_dpd_->file2_close(&F1);
global_dpd_->file2_close(&R1);
tval += params.RD_overlap;
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_axpy(&L2, &XIjAb, tval);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&XIjAb);
#ifdef DEBUG_XI
x_xi_check("term 13 (ijab) and 15 (Fme)");
#endif
}
/* term 14, +P(ij) P(ab) Lmjeb Rme Fia */
if (!params.connect_xi) {
x_xi2_14();
#ifdef DEBUG_XI
x_xi_check("term 14 (Fme)");
#endif
}
/* term 22, +P(ij) (Limfe Rme) Wfjab */
if (!params.connect_xi) {
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (Ij,Ab)");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP, G_irr, 0, 1, "L2R1_OV");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
global_dpd_->contract244(&I1, &H2, &Z2, 1, 0, 0, 1.0, 0.0);
global_dpd_->buf4_close(&H2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, 1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("term 22 (Wamef)");
#endif
}
/* term 23, -P(ab) (Lmnea Rme) Wijnb */
if (!params.connect_xi) {
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (Ij,Ab)");
global_dpd_->file2_init(&I1, PSIF_EOM_TMP, G_irr, 0, 1, "L2R1_OV");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->contract244(&I1, &H2, &Z2, 0, 2, 1, 1.0, 0.0);
global_dpd_->buf4_close(&H2);
global_dpd_->file2_close(&I1);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", -1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("term 23 (Wmnie)");
#endif
}
/* term 25, Xijab += (Lnmab Rme) Wijne */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, R_irr, 0, 0, 0, 0, 0, "X (Ij,Nm)");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->contract424(&H2, &R1, &Z2, 3, 1, 0, 1.0, 0.0);
global_dpd_->file2_close(&R1);
global_dpd_->buf4_close(&H2);
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->contract444(&Z2, &L2, &Z, 0, 1, 1.0, 0.0);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z, &XIjAb, 1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z);
#ifdef DEBUG_XI
x_xi_check("term 25 (Wmnie)");
#endif
/* term 24, Xijab -= (Lijfe Rme) Wfmab */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "X (Ij,Ab)");
global_dpd_->buf4_init(&I2, PSIF_EOM_TMP, G_irr, 0, 11, 0, 11, 0, "L2R1_OoVo");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
global_dpd_->contract444(&I2, &H2, &Z2, 0, 1, 1.0, 0.0);
global_dpd_->buf4_close(&H2);
global_dpd_->buf4_close(&I2);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, -1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", -1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("term 24 (Wamef)");
#endif
/* terms 18, 19: Xijab -= P(ij) P(ab) Linae (Rme Wmjnb + Rnf Wejbf) */
/* construct Z(JB,NE) = RME WMJNB + RNF WEJBF */
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 11, 10, 11, 10, 0, "Z (Ej,Nb)");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->contract244(&R1, &H2, &Z, 0, 0, 0, 1.0, 0.0);
global_dpd_->buf4_close(&H2);
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
global_dpd_->contract244(&R1, &H2, &Z, 1, 2, 1, -1.0, 1.0);
global_dpd_->buf4_close(&H2);
global_dpd_->file2_close(&R1);
global_dpd_->buf4_sort(&Z, PSIF_EOM_TMP1, qprs, 10, 10, "Z (jE,Nb)");
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (jE,Nb)");
global_dpd_->buf4_sort(&Z, PSIF_EOM_TMP1, psrq, 10, 10, "Z (jb,NE)");
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (Je,Nb)");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->contract424(&H2, &R1, &Z, 1, 0, 1, -1.0, 0.0);
global_dpd_->file2_close(&R1);
global_dpd_->buf4_close(&H2);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 11, 11, 11, 11, 0, "Z (eJ,bN)");
global_dpd_->buf4_init(&H2, PSIF_CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf");
global_dpd_->file2_init(&R1, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->contract424(&H2, &R1, &Z, 3, 1, 0, 1.0, 0.0);
global_dpd_->file2_close(&R1);
global_dpd_->buf4_close(&H2);
global_dpd_->buf4_sort_axpy(&Z, PSIF_EOM_TMP1, qpsr, 10, 10, "Z (Je,Nb)", 1.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (Je,Nb)");
global_dpd_->buf4_sort(&Z, PSIF_EOM_TMP1, psrq, 10, 10, "Z (Jb,Ne)");
global_dpd_->buf4_close(&Z);
/* XIjAb += - L(IA,NE) Z(jb,NE) - L(IA,ne) Z(jb,ne) */
/* - L(jb,ne) Z(IA,ne) - L(jb,NE) Z(IA,NE) transpose of line above */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "XIjAb (IA,jb)");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 10, 10, 10, 10, 0, "2LIjAb - LIjbA (IA,jb)");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (jb,NE)");
global_dpd_->contract444(&L2, &Z, &Z2, 0, 0, -1.0, 0.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 10, 10, 10, 10, 0, "LIAjb");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (Jb,Ne)");
global_dpd_->contract444(&L2, &Z, &Z2, 0, 0, -1.0, 1.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, rspq, 10, 10, "XIjAb (jb,IA)");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "XIjAb (jb,IA)");
global_dpd_->buf4_axpy(&Z, &Z2, 1.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, prqs, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z2);
/* XIjAb += + L(jA,Ne) Z(Ib,Ne) + L(Ib,nE) Z(jA,nE) */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "Z2 (Ib,jA)");
global_dpd_->buf4_init(&L2, PSIF_CC_GL, L_irr, 10, 10, 10, 10, 0, "LjAIb");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, R_irr, 10, 10, 10, 10, 0, "Z (Jb,Ne)");
global_dpd_->contract444(&Z, &L2, &Z2, 0, 0, -1.0, 0.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, rspq, 10, 10, "Z2 (jA,Ib)");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "Z2 (jA,Ib)");
global_dpd_->buf4_axpy(&Z, &Z2, 1.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, prsq, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z2);
#ifdef DEBUG_XI
x_xi_check("terms 18, 19 (Wmnie, Wamef)");
#endif
/* Write irrep of XI amplitudes to CC_INFO */
psio_write_entry(PSIF_CC_INFO, "XI Irrep", (char *)&G_irr, sizeof(int));
global_dpd_->file2_init(&XIA, PSIF_EOM_XI, G_irr, 0, 1, "XIA");
tval = 2.0 * global_dpd_->file2_dot_self(&XIA);
global_dpd_->file2_close(&XIA);
outfile->Printf("XI_IA amplitudes: Norm=%15.10lf, Dot=%15.10lf\n", sqrt(tval), tval);
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_sort(&XIjAb, PSIF_EOM_TMP1, pqsr, 0, 5, "XIjbA");
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjbA");
global_dpd_->file2_init(&XIA, PSIF_EOM_XI, G_irr, 0, 1, "XIA");
tval = norm_C_rhf(&XIA, &XIjAb, &Z2);
global_dpd_->file2_close(&XIA);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_close(&Z2);
outfile->Printf("XI amplitudes : Norm=%15.10lf, Dot=%15.10lf\n", sqrt(tval), tval);
psio_close(PSIF_EOM_TMP1, 0);
psio_open(PSIF_EOM_TMP1, PSIO_OPEN_NEW);
return;
}
/* compute terms 4 and 6 of xi2 amplitudes */
/* Xijab += P(ij) P(ab) (Rme Lia + Rmnef Linaf) <mj||eb> */
void x_xi2_4_rhf() {
dpdfile2 RIA, LIA;
int L_irr, R_irr, G_irr, nirreps;
int I, A, M, E, i, a, m, e, h, row, col, Isym, Esym, Asym, Msym;
dpdbuf4 D, R2, L2, H2, I2, Z, Z2, XIjAb;
L_irr = params.L_irr;
R_irr = params.R_irr;
G_irr = params.G_irr;
nirreps = moinfo.nirreps;
/* construct RL = Rme Lia + Rmnef Linaf */
global_dpd_->buf4_init(&I2, PSIF_EOM_TMP, G_irr, 10, 10, 10, 10, 0, "R2L2_OVov");
global_dpd_->buf4_copy(&I2, PSIF_EOM_TMP1, "RL_OVov");
global_dpd_->buf4_close(&I2);
/* RL_OVOV(me,ia) += Rme Lia */
global_dpd_->file2_init(&RIA, PSIF_CC_GR, R_irr, 0, 1, "RIA");
global_dpd_->file2_init(&LIA, PSIF_CC_GL, L_irr, 0, 1, "LIA");
global_dpd_->file2_mat_init(&RIA);
global_dpd_->file2_mat_init(&LIA);
global_dpd_->file2_mat_rd(&RIA);
global_dpd_->file2_mat_rd(&LIA);
global_dpd_->buf4_init(&I2, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "RL_OVov");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&I2, h);
global_dpd_->buf4_mat_irrep_rd(&I2, h);
for (row = 0; row < I2.params->rowtot[h]; row++) {
m = I2.params->roworb[h][row][0];
e = I2.params->roworb[h][row][1];
M = RIA.params->rowidx[m];
Msym = RIA.params->psym[m];
E = RIA.params->colidx[e];
Esym = RIA.params->qsym[e];
for (col = 0; col < I2.params->coltot[h ^ G_irr]; col++) {
i = I2.params->colorb[h ^ G_irr][col][0];
a = I2.params->colorb[h ^ G_irr][col][1];
I = LIA.params->rowidx[i];
Isym = LIA.params->psym[i];
A = LIA.params->colidx[a];
Asym = LIA.params->qsym[a];
if (((Msym ^ Esym) == R_irr) && ((Isym ^ Asym) == L_irr))
I2.matrix[h][row][col] += RIA.matrix[Msym][M][E] * LIA.matrix[Isym][I][A];
}
}
global_dpd_->buf4_mat_irrep_wrt(&I2, h);
global_dpd_->buf4_mat_irrep_close(&I2, h);
}
global_dpd_->buf4_close(&I2);
/* XIjAb += RL_OVov(me,IA) * (2<Mj|Eb> - <Mj|Be>) for the ZOVOV alpha case
and the reverse of this multiplication for the Zovov beta case */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "X2 (IA,jb)");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP1, G_irr, 10, 10, 10, 10, 0, "RL_OVov");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 10, 10, 10, 0, "D 2<ij|ab> - <ij|ba> (ia,jb)");
global_dpd_->contract444(&Z, &D, &Z2, 1, 1, 1.0, 0.0);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_close(&Z);
/* XIjAb += RL_OvOv(Me,Ia) * (<Mj|Eb> (ME,jb) and the reverse of this
to finish the all beta and all alpha spin orbital components */
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP, G_irr, 10, 10, 10, 10, 0, "R2L2_OvOv");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ia,jb)");
global_dpd_->contract444(&D, &Z, &Z2, 1, 1, 1.0, 1.0);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, prqs, 0, 5, "XIjAb");
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, 1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z2);
/* Now do Z alpha beta parts */
/* XIjAb += ZmEjA <mI|bE> (mE,Ib) + ZMeIb <Mj|Ae> (Me,jA) */
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, 0, 10, 10, 10, 10, 0, "X2 (Ib,jA)");
global_dpd_->buf4_init(&Z, PSIF_EOM_TMP, G_irr, 10, 10, 10, 10, 0, "R2L2_OvOv");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ib,ja)");
global_dpd_->contract444(&Z, &D, &Z2, 1, 1, 1.0, 0.0);
global_dpd_->buf4_close(&Z);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_sort(&Z2, PSIF_EOM_TMP1, prsq, 0, 5, "XIjAb");
global_dpd_->buf4_close(&Z2);
global_dpd_->buf4_init(&Z2, PSIF_EOM_TMP1, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_init(&XIjAb, PSIF_EOM_XI, G_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_axpy(&Z2, &XIjAb, 1.0);
global_dpd_->buf4_close(&XIjAb);
global_dpd_->buf4_sort_axpy(&Z2, PSIF_EOM_XI, qpsr, 0, 5, "XIjAb", 1.0);
global_dpd_->buf4_close(&Z2);
return;
}
} // namespace ccdensity
} // namespace psi