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#include <libdpd/dpd.h>
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/* cc2_Wmnij(): Compute the Wmnij matrix from CC2 theory, which is
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** given in spin-orbitals as:
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** Wmnij = <mn||ij> + P(ij) t_j^e <mn||ie> + t_i^e t_j^f <mn||ef>
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void purge_cc2_Wmnij(void);
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void cc2_Wmnij_build(void)
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dpdbuf4 A, E, D, Z, W, Z1, X;
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dpdfile2 t1, tIA, tia;
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if(params.ref == 0) { /** RHF **/
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/* Wmnij <- <mn||ij> */
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dpd_buf4_init(&A, CC_AINTS, 0, 0, 0, 0, 0, 0, "A <ij|kl>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 WMnIj");
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else if (params.ref == 1) { /** ROHF **/
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/** W(M>N,I>J) <--- <MN||IJ> **/
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/** W(m>n,i>j) <--- <mn||ij> **/
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dpd_buf4_init(&A, CC_AINTS, 0, 2, 2, 0, 0, 1, "A <ij|kl>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 WMNIJ (M>N,I>J)");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 Wmnij (m>n,i>j)");
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/** W(Mn,Ij) <--- <Mn|Ij> **/
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dpd_buf4_init(&A, CC_AINTS, 0, 0, 0, 0, 0, 0, "A <ij|kl>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 WMnIj");
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else if (params.ref == 2) { /** UHF **/
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/** W(M>N,I>J) <--- <MN||IJ> **/
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dpd_buf4_init(&A, CC_AINTS, 0, 2, 2, 0, 0, 1, "A <IJ|KL>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 WMNIJ (M>N,I>J)");
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/** W(m>n,i>j) <--- <mn||ij> **/
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dpd_buf4_init(&A, CC_AINTS, 0, 12, 12, 10, 10, 1, "A <ij|kl>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 Wmnij (m>n,i>j)");
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/** W(Mn,Ij) <--- <Mn|Ij> **/
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dpd_buf4_init(&A, CC_AINTS, 0, 22, 22, 22, 22, 0, "A <Ij|Kl>");
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dpd_buf4_copy(&A, CC2_HET1, "CC2 WMnIj");
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timer_off("A->Wmnij");
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if(params.ref == 0) { /** RHF **/
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dpd_file2_init(&t1, CC_OEI, 0, 0, 1, "tIA");
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/* Wmnij <- + P(ij) t(j,e) * <mn||ie> */
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 0, 0, 0, 0, "CC2 ZMnIj");
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dpd_buf4_init(&E, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
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dpd_contract424(&E, &t1, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 0, 0, 0, 0, 0, "CC2 WMnIj");
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dpd_buf4_axpy(&Z, &W, 1);
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dpd_buf4_sort_axpy(&Z, CC2_HET1, qpsr, 0, 0, "CC2 WMnIj", 1);
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else if (params.ref == 1) { /** ROHF **/
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dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_init(&tia, CC_OEI, 0, 0, 1, "tia");
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/**** W(M>N,I>J) <-- ZMNIJ <-- P(I/J)( <MN||IE> * t1[J][E] ) ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (M>N,IJ)");
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dpd_buf4_init(&E, CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
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dpd_contract424(&E, &tIA, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_sort(&Z, CC_TMP0, pqsr, 2, 0, "Z (M>N,JI)");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (M>N,JI)");
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 WMNIJ (M>N,I>J)");
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dpd_buf4_axpy(&Z, &W, 1);
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/**** W(m>n,i>j) <-- Zmnij <-- P(i/j)( <mn||ie> * t1[j][e] ) ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (m>n,ij)");
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dpd_buf4_init(&E, CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
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dpd_contract424(&E, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_sort(&Z, CC_TMP0, pqsr, 2, 0, "Z (m>n,ji)");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (m>n,ji)");
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 Wmnij (m>n,i>j)");
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dpd_buf4_axpy(&Z, &W, 1);
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/**** W(Mn,Ij) <-- <Mn|Ie> * t1[j][e] ****/
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dpd_buf4_init(&W, CC2_HET1, 0, 0, 0, 0, 0, 0, "CC2 WMnIj");
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dpd_buf4_init(&E, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
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dpd_contract424(&E, &tia, &W, 3, 1, 0, 1, 1);
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/**** W(Mn,Ij) <-- <Mn|Ej> * t1[I][E] ****/
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dpd_buf4_init(&W, CC2_HET1, 0, 0, 0, 0, 0, 0, "CC2 WMnIj");
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dpd_buf4_init(&E, CC_EINTS, 0, 0, 11, 0, 11, 0, "E <ij|ak>");
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dpd_contract244(&tIA, &E, &W, 1, 2, 1, 1, 1);
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dpd_file2_close(&tIA);
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dpd_file2_close(&tia);
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else if (params.ref == 2) { /** UHF **/
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dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_init(&tia, CC_OEI, 0, 2, 3, "tia");
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/**** W(M>N,I>J) <-- ZMNIJ <-- P(I/J)( <MN||IE> * t1[J][E] ) ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (M>N,IJ)");
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dpd_buf4_init(&E, CC_EINTS, 0, 2, 20, 2, 20, 0, "E <IJ||KA> (I>J,KA)");
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dpd_contract424(&E, &tIA, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_sort(&Z, CC_TMP0, pqsr, 2, 0, "Z (M>N,JI)");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 2, 0, 2, 0, 0, "Z (M>N,JI)");
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 WMNIJ (M>N,I>J)");
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dpd_buf4_axpy(&Z, &W, 1);
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/**** W(m>n,i>j) <-- Zmnij <-- P(i/j)( <mn||ie> * t1[j][e] ) ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 12, 10, 12, 10, 0, "Z (m>n,ij)");
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dpd_buf4_init(&E, CC_EINTS, 0, 12, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
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dpd_contract424(&E, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_sort(&Z, CC_TMP0, pqsr, 12, 10, "Z (m>n,ji)");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 12, 10, 12, 10, 0, "Z (m>n,ji)");
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_init(&W, CC2_HET1, 0, 12, 10, 12, 12, 0, "CC2 Wmnij (m>n,i>j)");
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dpd_buf4_axpy(&Z, &W, 1);
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/**** W(Mn,Ij) <-- <Mn|Ie> * t1[j][e] ****/
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dpd_buf4_init(&W, CC2_HET1, 0, 22, 22, 22, 22, 0, "CC2 WMnIj");
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dpd_buf4_init(&E, CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
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dpd_contract424(&E, &tia, &W, 3, 1, 0, 1, 1);
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/**** W(Mn,Ij) <-- <Mn|Ej> * t1[I][E] ****/
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dpd_buf4_init(&W, CC2_HET1, 0, 22, 22, 22, 22, 0, "CC2 WMnIj");
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dpd_buf4_init(&E, CC_EINTS, 0, 22, 26, 22, 26, 0, "E <Ij|Ak>");
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dpd_contract244(&tIA, &E, &W, 1, 2, 1, 1, 1);
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dpd_file2_close(&tIA);
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dpd_file2_close(&tia);
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timer_off("E->Wmnij");
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timer_on("D->Wmnij");
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if(params.ref == 0) { /** RHF **/
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dpd_file2_init(&t1, CC_OEI, 0, 0, 1, "tIA");
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/* Wmnij<- +1/2 P(ij) t(i,e) t(j,f) * <mn||ef> */
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 10, 0, 10, 0, "CC2 ZMnIf (Mn,If)");
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dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_contract244(&t1, &D, &Z, 1, 2, 1, 1, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 0, 0, 0, 0, "CC2 ZMnIj");
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dpd_contract424(&Z, &t1, &Z1, 3, 1, 0, 0.5, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 0, 0, 0, 0, 0, "CC2 WMnIj");
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dpd_buf4_axpy(&Z1, &W, 1);
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dpd_buf4_sort_axpy(&Z1, CC2_HET1, qpsr, 0, 0, "CC2 WMnIj", 1);
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dpd_file2_close(&t1);
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else if (params.ref == 1) { /** ROHF **/
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dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_init(&tia, CC_OEI, 0, 0, 1, "tia");
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/**** W(M>N,I>J) <-- tIE tJF <MN||EF> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 11, 2, 11, 0, "Z (M>N,EJ)");
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dpd_buf4_init(&D, CC_DINTS, 0, 2, 5, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
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dpd_contract424(&D, &tIA, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 WMNIJ (M>N,I>J)");
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dpd_contract244(&tIA, &Z, &W, 1, 2, 1, 1, 1);
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/**** W(M>N,I>J) <-- tIE tJF <MN||EF> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 11, 2, 11, 0, "Z (m>n,ej)");
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dpd_buf4_init(&D, CC_DINTS, 0, 2, 5, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
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dpd_contract424(&D, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 Wmnij (m>n,i>j)");
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dpd_contract244(&tia, &Z, &W, 1, 2, 1, 1, 1);
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/**** W(Mn,Ij) <-- tIE tjf <Mn|Ef> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z (Mn,Ej)");
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dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_contract424(&D, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 0, 0, 0, 0, 0, "CC2 WMnIj");
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dpd_contract244(&tIA, &Z, &W, 1, 2, 1, 1, 1);
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dpd_file2_close(&tIA);
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dpd_file2_close(&tia);
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else if (params.ref == 2) { /** UHF **/
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dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_init(&tia, CC_OEI, 0, 2, 3, "tia");
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/**** W(M>N,I>J) <-- tIE tJF <MN||EF> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 2, 21, 2, 21, 0, "Z (M>N,EJ)");
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dpd_buf4_init(&D, CC_DINTS, 0, 2, 5, 2, 7, 0, "D <IJ||AB> (I>J,A>B)");
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dpd_contract424(&D, &tIA, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 2, 0, 2, 2, 0, "CC2 WMNIJ (M>N,I>J)");
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dpd_contract244(&tIA, &Z, &W, 1, 2, 1, 1, 1);
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/**** W(M>N,I>J) <-- tIE tJF <MN||EF> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 12, 31, 12, 31, 0, "Z (m>n,ej)");
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dpd_buf4_init(&D, CC_DINTS, 0, 12, 15, 12, 17, 0, "D <ij||ab> (i>j,a>b)");
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dpd_contract424(&D, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 12, 10, 12, 12, 0, "CC2 Wmnij (m>n,i>j)");
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dpd_contract244(&tia, &Z, &W, 1, 2, 1, 1, 1);
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/**** W(Mn,Ij) <-- tIE tjf <Mn|Ef> ****/
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dpd_buf4_init(&Z, CC_TMP0, 0, 22, 26, 22, 26, 0, "Z (Mn,Ej)");
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dpd_buf4_init(&D, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
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dpd_contract424(&D, &tia, &Z, 3, 1, 0, 1, 0);
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dpd_buf4_init(&W, CC2_HET1, 0, 22, 22, 22, 22, 0, "CC2 WMnIj");
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dpd_contract244(&tIA, &Z, &W, 1, 2, 1, 1, 1);
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dpd_file2_close(&tIA);
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dpd_file2_close(&tia);
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timer_off("D->Wmnij");
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void purge_cc2_Wmnij(void) {
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dpdfile2 FAE, Fmi, FME, Fme;
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int h, a, b, e, f, i, j, m, n, omit;
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int A, B, E, F, I, J, M, N;
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int mn, ei, ma, ef, me, jb, mb, ij, ab;
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int asym, bsym, esym, fsym, isym, jsym, msym, nsym;
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int *occ_off, *vir_off;
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int *occ_sym, *vir_sym;
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int *openpi, nirreps;
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nirreps = moinfo.nirreps;
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occpi = moinfo.occpi; virtpi = moinfo.virtpi;
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occ_off = moinfo.occ_off; vir_off = moinfo.vir_off;
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occ_sym = moinfo.occ_sym; vir_sym = moinfo.vir_sym;
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openpi = moinfo.openpi;
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/* Purge Wmnij matrix elements */
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dpd_file4_init(&W, CC2_HET1, 0, 2, 2,"CC2 Wmnij (m>n,i>j)");
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for(h=0; h < nirreps; h++) {
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dpd_file4_mat_irrep_init(&W, h);
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dpd_file4_mat_irrep_rd(&W, h);
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for(mn=0; mn < W.params->rowtot[h]; mn++) {
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m = W.params->roworb[h][mn][0];
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n = W.params->roworb[h][mn][1];
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msym = W.params->psym[m];
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nsym = W.params->qsym[n];
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M = m - occ_off[msym];
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N = n - occ_off[nsym];
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for(ij=0; ij < W.params->coltot[h]; ij++) {
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i = W.params->colorb[h][ij][0];
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j = W.params->colorb[h][ij][1];
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isym = W.params->rsym[i];
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jsym = W.params->ssym[j];
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I = i - occ_off[isym];
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J = j - occ_off[jsym];
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if ((I >= (occpi[isym] - openpi[isym])) ||
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(J >= (occpi[jsym] - openpi[jsym])) ||
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(M >= (occpi[msym] - openpi[msym])) ||
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(N >= (occpi[nsym] - openpi[nsym])) )
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W.matrix[h][mn][ij] = 0.0;
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dpd_file4_mat_irrep_wrt(&W, h);
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dpd_file4_mat_irrep_close(&W, h);
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dpd_file4_init(&W, CC2_HET1, 0, 0, 0,"CC2 WMnIj");
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for(h=0; h < nirreps; h++) {
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dpd_file4_mat_irrep_init(&W, h);
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dpd_file4_mat_irrep_rd(&W, h);
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for(mn=0; mn < W.params->rowtot[h]; mn++) {
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n = W.params->roworb[h][mn][1];
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nsym = W.params->qsym[n];
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N = n - occ_off[nsym];
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for(ij=0; ij < W.params->coltot[h]; ij++) {
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j = W.params->colorb[h][ij][1];
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jsym = W.params->ssym[j];
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J = j - occ_off[jsym];
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if ((J >= (occpi[jsym] - openpi[jsym])) ||
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(N >= (occpi[nsym] - openpi[nsym])) )
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W.matrix[h][mn][ij] = 0.0;
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dpd_file4_mat_irrep_wrt(&W, h);
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dpd_file4_mat_irrep_close(&W, h);