/
Wmnie.cc
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/
Wmnie.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 CCHBAR
\brief Enter brief description of file here
*/
#include <cstdio>
#include <cmath>
#include "psi4/libdpd/dpd.h"
#include "MOInfo.h"
#include "Params.h"
#define EXTERN
#include "globals.h"
namespace psi {
namespace cchbar {
/* Wmnie_build(): Computes all contributions to the Wmnie HBAR matrix
** elements. The spin-orbital expression for this term is:
**
** Wmnie = <mn||ie> + t_i^f <mn||fe>
**
** [cf. Gauss and Stanton, JCP 103, 3561-3577 (1995)]
**
** TDC, June 2002
**
** The storage a naming convention for each of the four spin cases
** are as follows:
** Spin Case Storage Name
** ---------- --------- -------
** WMNIE (M>N,EI) "WMNIE (M>N,EI)"
** Wmnie (m>n,ei) "Wmnie (m>n,ei)"
** WMnIe (Mn,eI) "WMnIe (Mn,eI)"
** WmNiE (mN,Ei) "WmNiE (mN,Ei)"
** ---------- --------- -------
** WMNIE (M>N,IE) "WMNIE"
** Wmnie (m>n,ie) "Wmnie"
** WMnIe (Mn,Ie) "WMnIe"
** WmNiE (mN,iE) "WmNiE"
** -------------------------------
**
** Labels have been changed to the above. Also, all 8 of the above plus
** plus the following for RHF are now stored by cchbar.
** 2WMnIe - WnMIe (Mn,Ie) "2WMnIe - WnMIe"
** WMnIe - 2WnMIe (Mn,Ie) "WMnIe - 2WnMIe"
** 2WMnIe - WnMIe (Mn,eI) "2WMnIe - WnMIe (Mn,eI)"
** WMnIe - 2WnMIe (Mn,eI) "WMnIe - 2WnMIe (Mn,eI)"
** RAK, April 2004
*/
void purge_Wmnie();
void Wmnie_build() {
dpdbuf4 W, Wmnie, WMNIE, WMnIe, WmNiE, WMniE, WmNIe;
dpdbuf4 E, Z;
dpdbuf4 D, D_a;
dpdfile2 t1, tIA, tia;
if (params.ref == 0) { /** RHF **/
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
global_dpd_->buf4_copy(&E, PSIF_CC_HBAR, "WMnIe");
global_dpd_->buf4_close(&E);
/* D(Mn,Fe) * T(I,F) --> W(Mn,Ie) */
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tIA");
global_dpd_->contract244(&t1, &D, &WMnIe, 1, 2, 1, 1, 1);
global_dpd_->file2_close(&t1);
global_dpd_->buf4_close(&D);
/* W(Mn,Ie) --> W(Mn,eI) */
global_dpd_->buf4_sort(&WMnIe, PSIF_CC_HBAR, pqsr, 0, 11, "WMnIe (Mn,eI)");
global_dpd_->buf4_sort(&WMnIe, PSIF_CC_HBAR, qpsr, 0, 11, "WMnIe (nM,eI)");
global_dpd_->buf4_close(&WMnIe);
/* make spin-combinations */
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->buf4_copy(&WMnIe, PSIF_CC_HBAR, "WMnIe - 2WnMIe");
global_dpd_->buf4_copy(&WMnIe, PSIF_CC_HBAR, "2WMnIe - WnMIe");
global_dpd_->buf4_close(&WMnIe);
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->buf4_sort_axpy(&WMnIe, PSIF_CC_HBAR, qprs, 0, 10, "WMnIe - 2WnMIe", -2.0);
global_dpd_->buf4_close(&WMnIe);
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "2WMnIe - WnMIe");
global_dpd_->buf4_scm(&W, 2.0);
global_dpd_->buf4_close(&W);
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe");
global_dpd_->buf4_sort_axpy(&WMnIe, PSIF_CC_HBAR, qprs, 0, 10, "2WMnIe - WnMIe", -1.0);
global_dpd_->buf4_close(&WMnIe);
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "2WMnIe - WnMIe");
global_dpd_->buf4_sort(&W, PSIF_CC_HBAR, pqsr, 0, 11, "2WMnIe - WnMIe (Mn,eI)");
global_dpd_->buf4_close(&W);
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 0, 10, 0, 10, 0, "WMnIe - 2WnMIe");
global_dpd_->buf4_sort(&W, PSIF_CC_HBAR, pqsr, 0, 11, "WMnIe - 2WnMIe (Mn,eI)");
global_dpd_->buf4_close(&W);
} else if (params.ref == 1) { /** ROHF **/
/* E(M>N,EI) --> W(M>N,EI) */
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 2, 11, "WMNIE (M>N,EI)");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 2, 11, "Wmnie (m>n,ei)");
global_dpd_->buf4_close(&E);
/* D(M>N,EF) * T(I,F) --> W(M>N,EI) */
global_dpd_->buf4_init(&WMNIE, PSIF_CC_HBAR, 0, 2, 11, 2, 11, 0, "WMNIE (M>N,EI)");
global_dpd_->buf4_init(&D_a, PSIF_CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tIA");
global_dpd_->contract424(&D_a, &t1, &WMNIE, 3, 1, 0, -1, 1);
global_dpd_->file2_close(&t1);
global_dpd_->buf4_close(&D_a);
global_dpd_->buf4_close(&WMNIE);
/* D(m>n,ef) * T(i,f) --> W(m>n,ei) */
global_dpd_->buf4_init(&Wmnie, PSIF_CC_HBAR, 0, 2, 11, 2, 11, 0, "Wmnie (m>n,ei)");
global_dpd_->buf4_init(&D_a, PSIF_CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tia");
global_dpd_->contract424(&D_a, &t1, &Wmnie, 3, 1, 0, -1, 1);
global_dpd_->file2_close(&t1);
global_dpd_->buf4_close(&D_a);
global_dpd_->buf4_close(&Wmnie);
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
global_dpd_->buf4_copy(&E, PSIF_CC_TMP0, "WMnIe (Mn,Ie)");
global_dpd_->buf4_copy(&E, PSIF_CC_TMP1, "WmNiE (mN,iE)");
global_dpd_->buf4_close(&E);
/* D(Mn,Fe) * T(I,F) --> W(Mn,Ie) */
global_dpd_->buf4_init(&WMnIe, PSIF_CC_TMP0, 0, 0, 10, 0, 10, 0, "WMnIe (Mn,Ie)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tIA");
global_dpd_->contract244(&t1, &D, &WMnIe, 1, 2, 1, 1, 1);
global_dpd_->file2_close(&t1);
global_dpd_->buf4_close(&D);
/* W(Mn,Ie) --> W(Mn,eI) */
global_dpd_->buf4_sort(&WMnIe, PSIF_CC_HBAR, pqsr, 0, 11, "WMnIe (Mn,eI)");
global_dpd_->buf4_close(&WMnIe);
/* D(mN,fE) * T(i,f) --> W(mN.iE) */
global_dpd_->buf4_init(&WmNiE, PSIF_CC_TMP1, 0, 0, 10, 0, 10, 0, "WmNiE (mN,iE)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->file2_init(&t1, PSIF_CC_OEI, 0, 0, 1, "tia");
global_dpd_->contract244(&t1, &D, &WmNiE, 1, 2, 1, 1, 1);
global_dpd_->file2_close(&t1);
global_dpd_->buf4_close(&D);
/* W(mN,iE) --> W(mN,Ei) */
global_dpd_->buf4_sort(&WmNiE, PSIF_CC_HBAR, pqsr, 0, 11, "WmNiE (mN,Ei)");
global_dpd_->buf4_close(&WmNiE);
purge_Wmnie();
/* also put "normal" sorted versions in CC_HBAR */
global_dpd_->buf4_init(&WMNIE, PSIF_CC_HBAR, 0, 2, 11, 2, 11, 0, "WMNIE (M>N,EI)");
global_dpd_->buf4_sort(&WMNIE, PSIF_CC_HBAR, pqsr, 2, 10, "WMNIE");
global_dpd_->buf4_close(&WMNIE);
global_dpd_->buf4_init(&Wmnie, PSIF_CC_HBAR, 0, 2, 11, 2, 11, 0, "Wmnie (m>n,ei)");
global_dpd_->buf4_sort(&Wmnie, PSIF_CC_HBAR, pqsr, 2, 10, "Wmnie");
global_dpd_->buf4_close(&Wmnie);
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe (Mn,eI)");
global_dpd_->buf4_sort(&WMnIe, PSIF_CC_HBAR, pqsr, 0, 10, "WMnIe");
global_dpd_->buf4_close(&WMnIe);
global_dpd_->buf4_init(&WmNiE, PSIF_CC_HBAR, 0, 0, 11, 0, 11, 0, "WmNiE (mN,Ei)");
global_dpd_->buf4_sort(&WmNiE, PSIF_CC_HBAR, pqsr, 0, 10, "WmNiE");
global_dpd_->buf4_close(&WmNiE);
} else if (params.ref == 2) { /** UHF **/
global_dpd_->file2_init(&tIA, PSIF_CC_OEI, 0, 0, 1, "tIA");
global_dpd_->file2_init(&tia, PSIF_CC_OEI, 0, 2, 3, "tia");
/* <M>N||IE> --> W(M>N,EI) */
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 2, 20, 2, 20, 0, "E <IJ||KA> (I>J,KA)");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 2, 21, "WMNIE (M>N,EI)");
global_dpd_->buf4_close(&E);
/* <M>N||EF> T(I,F) --> W(M>N,EI) */
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 2, 21, 2, 21, 0, "WMNIE (M>N,EI)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 2, 5, 2, 5, 0, "D <IJ||AB> (I>J,AB)");
global_dpd_->contract424(&D, &tIA, &W, 3, 1, 0, -1, 1);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_close(&W);
/* <m>n||ie> --> W(m>n,ei) */
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 12, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 12, 31, "Wmnie (m>n,ei)");
global_dpd_->buf4_close(&E);
/* <m>n||ef> T(i,f) --> W(m>n,ei) */
global_dpd_->buf4_init(&W, PSIF_CC_HBAR, 0, 12, 31, 12, 31, 0, "Wmnie (m>n,ei)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 12, 15, 12, 15, 0, "D <ij||ab> (i>j,ab)");
global_dpd_->contract424(&D, &tia, &W, 3, 1, 0, -1, 1);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_close(&W);
/* <Mn|Ie> --> W(Mn,eI) */
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 22, 25, "WMnIe (Mn,eI)");
global_dpd_->buf4_close(&E);
/* Z(nM,eI) = <nM|eF> T(I,F) */
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, 0, 23, 25, 23, 25, 0, "Z(nM,eI)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 23, 29, 23, 29, 0, "D <iJ|aB>");
global_dpd_->contract424(&D, &tIA, &Z, 3, 1, 0, 1, 0);
global_dpd_->buf4_close(&D);
/* Z(nM,eI) --> W(Mn,eI) */
global_dpd_->buf4_sort_axpy(&Z, PSIF_CC_HBAR, qprs, 22, 25, "WMnIe (Mn,eI)", 1);
global_dpd_->buf4_close(&Z);
/* <mN|iE> --> W(mN,Ei) */
global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 23, 27, 23, 27, 0, "E <iJ|kA>");
global_dpd_->buf4_sort(&E, PSIF_CC_HBAR, pqsr, 23, 26, "WmNiE (mN,Ei)");
global_dpd_->buf4_close(&E);
/* Z(Nm,Ei) = <Nm|Ef> T(i,f) */
global_dpd_->buf4_init(&Z, PSIF_CC_TMP1, 0, 22, 26, 22, 26, 0, "Z(Nm,Ei)");
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
global_dpd_->contract424(&D, &tia, &Z, 3, 1, 0, 1, 0);
global_dpd_->buf4_close(&D);
/* Z(Nm,Ei) --> W(mN,Ei) */
global_dpd_->buf4_sort_axpy(&Z, PSIF_CC_HBAR, qprs, 23, 26, "WmNiE (mN,Ei)", 1);
global_dpd_->buf4_close(&Z);
global_dpd_->file2_close(&tIA);
global_dpd_->file2_close(&tia);
/* also put "normal" sorted versions in CC_HBAR */
global_dpd_->buf4_init(&WMNIE, PSIF_CC_HBAR, 0, 2, 21, 2, 21, 0, "WMNIE (M>N,EI)");
global_dpd_->buf4_sort(&WMNIE, PSIF_CC_HBAR, pqsr, 2, 20, "WMNIE");
global_dpd_->buf4_close(&WMNIE);
global_dpd_->buf4_init(&Wmnie, PSIF_CC_HBAR, 0, 12, 31, 12, 31, 0, "Wmnie (m>n,ei)");
global_dpd_->buf4_sort(&Wmnie, PSIF_CC_HBAR, pqsr, 12, 30, "Wmnie");
global_dpd_->buf4_close(&Wmnie);
global_dpd_->buf4_init(&WMnIe, PSIF_CC_HBAR, 0, 22, 25, 22, 25, 0, "WMnIe (Mn,eI)");
global_dpd_->buf4_sort(&WMnIe, PSIF_CC_HBAR, pqsr, 22, 24, "WMnIe");
global_dpd_->buf4_close(&WMnIe);
global_dpd_->buf4_init(&WmNiE, PSIF_CC_HBAR, 0, 23, 26, 23, 26, 0, "WmNiE (mN,Ei)");
global_dpd_->buf4_sort(&WmNiE, PSIF_CC_HBAR, pqsr, 23, 27, "WmNiE");
global_dpd_->buf4_close(&WmNiE);
}
return;
}
} // namespace cchbar
} // namespace psi