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#include <libciomr/libciomr.h>
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#include <libdpd/dpd.h>
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/* This function computes the extra contributions to sigma_1 and sigma_2
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for EOM_CC3 computations that are not normally present in a EOM_CCSD
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/* The additional terms are:
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* <S| H <T| (Uhat C2)c |0> |T> / (w-wt) -> sigma_1
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* <D| Hhat <T| (Uhat C2)c |0> |T> / (w-wt) -> sigma_2
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* <S| H <T| (Utilde T2)c |0> |T> / (w-wt) -> sigma_1
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* <D| Hhat <T| (Utilde T2)c |0> |T> / (w-wt) -> sigma_2
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* <D| H' <T| (Uhat T2)c |0> |T> / (-wt) -> sigma_2
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* See Eqn. (83) in JCP, 103, 7429, 1995
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* All three terms can be evaluated by the same functions in
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* cc3_sigma_RHF given different matrix elements.
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* - RHF case modifed from ccenergy cc3 code, RAK 2006
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/* extern void cc3_sigma_RHF(dpdbuf4 *CIjAb, dpdbuf4 *WAbEi, dpdbuf4 *WMbIj,
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int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA,
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int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe,
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dpdbuf4 *SIjAb, double energy); */
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void sigmaCC3_RHF_obsolete(int i, int C_irr, double omega)
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int ii,j,a,b,A,B,Ga,Gb,Gij=0,ab,ab0,ab1;
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dpdbuf4 CMnEf, WAbEi, WMbIj, Dints, WmAEf, WMnIe, SIjAb;
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "SIjAb", i);
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, lbl);
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/*** alpha-alpha-beta term 1 ***/
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/* quantities to compute X3 */
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sprintf(lbl, "%s %d", "CMnEf", i);
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dpd_buf4_init(&CMnEf, EOM_CMnEf, C_irr, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_init(&WAbEi, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAbEi (iE,bA)");
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dpd_buf4_init(&WMbIj, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMbIj (Ij,Mb)");
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/* quantities to compute sigma */
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D 2<ij|ab> - <ij|ba>");
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dpd_file2_init(&FME, CC_OEI, 0, 0, 1, "FME");
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dpd_buf4_init(&WmAEf, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAmEf (mA,Ef)");
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dpd_buf4_init(&WMnIe, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMnIe (Mn,Ie)");
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/* * <S| H <T| (Uhat C2)c |0> |T> / (w-wt) -> sigma_1
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* <D| Hhat <T| (Uhat C2)c |0> |T> / (w-wt) -> sigma_2 */
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cc3_sigma_RHF(&CMnEf, &WAbEi, &WMbIj, 1, &Dints, &SIA,
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1, &FME, &WmAEf, &WMnIe, &SIjAb, moinfo.occpi, moinfo.occ_off,
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moinfo.virtpi, moinfo.vir_off, omega, outfile);
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dpd_buf4_close(&CMnEf);
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dpd_buf4_close(&WAbEi);
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dpd_buf4_close(&WMbIj);
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dpd_buf4_close(&Dints);
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dpd_file2_close(&FME);
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dpd_buf4_close(&WmAEf);
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dpd_buf4_close(&WMnIe);
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dpd_file2_close(&SIA);
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dpd_buf4_close(&SIjAb);
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check_sum("<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt)", i, C_irr);
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "SIjAb", i);
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, lbl);
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/* do alpha-alpha-beta term 2 */
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dpd_buf4_init(&tIjAb, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
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dpd_buf4_init(&WAbEi, CC3_HC1ET1, C_irr, 10, 5, 10, 5, 0, "Ht_WAbEi (iE,bA)");
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dpd_buf4_init(&WMbIj, CC3_HC1ET1, C_irr, 0, 10, 0, 10, 0, "Ht_WMbIj (Ij,Mb)");
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D 2<ij|ab> - <ij|ba>");
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dpd_file2_init(&FME, CC_OEI, 0, 0, 1, "FME");
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dpd_buf4_init(&WmAEf, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAmEf (mA,Ef)");
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dpd_buf4_init(&WMnIe, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMnIe (Mn,Ie)");
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/* * <S| H <T| (Utilde T2)c |0> |T> / (w-wt) -> sigma_1
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* <D| Hhat <T| (Utilde T2)c |0> |T> / (w-wt) -> sigma_2 */
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cc3_sigma_RHF(&tIjAb, &WAbEi, &WMbIj, 1, &Dints, &SIA,
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1, &FME, &WmAEf, &WMnIe, &SIjAb, moinfo.occpi, moinfo.occ_off,
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moinfo.virtpi, moinfo.vir_off, omega, outfile);
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dpd_buf4_close(&tIjAb);
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dpd_buf4_close(&WAbEi);
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dpd_buf4_close(&WMbIj);
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dpd_buf4_close(&Dints);
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dpd_file2_close(&FME);
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dpd_buf4_close(&WmAEf);
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dpd_buf4_close(&WMnIe);
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dpd_file2_close(&SIA);
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dpd_buf4_close(&SIjAb);
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check_sum("<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt)", i, C_irr);
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "SIjAb", i);
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, lbl);
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/* alpha-alpha-beta term 3 */
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dpd_buf4_init(&tIjAb, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
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dpd_buf4_init(&WAbEi, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAbEi (iE,bA)");
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dpd_buf4_init(&WMbIj, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMbIj (Ij,Mb)");
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dpd_file2_init(&FME, CC3_HC1, C_irr, 0, 1, "HC1 FME");
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dpd_buf4_init(&WmAEf, CC3_HC1, C_irr, 10, 5, 10, 5, 0, "HC1 WAmEf (mA,Ef)");
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dpd_buf4_init(&WMnIe, CC3_HC1, C_irr, 0, 10, 0, 10, 0, "HC1 WMnIe (Mn,Ie)");
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/* <D| H' <T| (Uhat T2)c |0> |T> / (-wt) -> sigma_2 */
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cc3_sigma_RHF(&tIjAb, &WAbEi, &WMbIj, 0, NULL, NULL,
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1, &FME, &WmAEf, &WMnIe, &SIjAb, moinfo.occpi, moinfo.occ_off,
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moinfo.virtpi, moinfo.vir_off, 0.0, outfile);
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dpd_buf4_close(&tIjAb);
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dpd_buf4_close(&WAbEi);
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dpd_buf4_close(&WMbIj);
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dpd_file2_close(&FME);
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dpd_buf4_close(&WmAEf);
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dpd_buf4_close(&WMnIe);
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dpd_file2_close(&SIA);
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dpd_buf4_close(&SIjAb);
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check_sum("<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt)", i, C_irr);
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "SIjAb", i);
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, lbl);
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dpd_file2_close(&SIA);
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dpd_buf4_close(&SIjAb);