1
#include <libdpd/dpd.h>
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/* Iai(): Build the virtual-occupied block of the orbital Lagrangian
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** using the expression given in lag.c. Note that we include an
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** addition term here referred to as the reference contribution,
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** 2*fai. This comes from the general spin-orbital SCF gradient
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** expression, but for unperturbed canonical Hartree-Fock orbitals
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** (i.e., RHF and UHF only) this contribution is zero. However, since
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** the code to include the terms is trivial, we go ahead and do the
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** work for all reference types. */
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void Iai(struct RHO_Params rho_params)
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dpdbuf4 G, Eints, Dints, Cints, Fints, Bints;
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if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
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/* I'AI <-- sum_J fAJ (DIJ + DJI) + sum_B fAB (DIB + DBI) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fIA");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_contract222(&F, &D, &I, 1, 0, 1.0, 0.0);
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dpd_contract222(&F, &D, &I, 1, 1, 1.0, 1.0);
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/* Add reference contribution: I'AI <-- 2 fAI */
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dpd_file2_axpy(&F, &I, 2.0, 1);
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dpd_file2_init(&F, CC_OEI, 0, 1, 1, "fAB");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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/* I'ai <-- sum_j faj (Dij + Dji) + sum_b fab (Dib + Dbi) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
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dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fia");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
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dpd_contract222(&F, &D, &I, 1, 0, 1.0, 0.0);
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dpd_contract222(&F, &D, &I, 1, 1, 1.0, 1.0);
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/* Add reference contribution: I'ai <-- 2 fai */
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dpd_file2_axpy(&F, &I, 2.0, 1);
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dpd_file2_init(&F, CC_OEI, 0, 1, 1, "fab");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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else if(params.ref == 2) { /** UHF **/
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/* I'AI <-- sum_J fAJ (DIJ + DJI) + sum_B fAB (DIB + DBI) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fIA");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_contract222(&F, &D, &I, 1, 0, 1.0, 0.0);
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dpd_contract222(&F, &D, &I, 1, 1, 1.0, 1.0);
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/* Add reference contribution: I'AI <-- 2 fAI */
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dpd_file2_axpy(&F, &I, 2.0, 1);
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dpd_file2_init(&F, CC_OEI, 0, 1, 1, "fAB");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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/* I'ai <-- sum_j faj (Dij + Dji) + sum_b fab (Dib + Dbi) */
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dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
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dpd_file2_init(&F, CC_OEI, 0, 2, 3, "fia");
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dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
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dpd_contract222(&F, &D, &I, 1, 0, 1.0, 0.0);
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dpd_contract222(&F, &D, &I, 1, 1, 1.0, 1.0);
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/* Add reference contribution: I'ai <-- 2 fai */
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dpd_file2_axpy(&F, &I, 2.0, 1);
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dpd_file2_init(&F, CC_OEI, 0, 3, 3, "fab");
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
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dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
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if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
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/* I'AI <-- sum_JK <AJ||IK> (D_JK + D_KJ) + sum_jk <Aj|Ik> (D_jk + D_kj) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 0, 11, 0, 1, "E <ai|jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 0, 11, 0, 0, "E <ai|jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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/* I'ai <-- sum_jk <aj||ik> (D_jk + D_kj) + sum_jk <aJ|iK> (D_JK + D_KJ) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 0, 11, 0, 1, "E <ai|jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 0, 11, 0, 0, "E <ai|jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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else if(params.ref == 2) { /** UHF **/
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/* I'AI <-- sum_JK <AJ||IK> (D_JK + D_KJ) + sum_jk <Aj|Ik> (D_jk + D_kj) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 21, 0, 21, 0, 1, "E <AI|JK>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 26, 22, 26, 22, 0, "E <Ai|Jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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/* I'ai <-- sum_jk <aj||ik> (D_jk + D_kj) + sum_jk <aJ|iK> (D_JK + D_KJ) */
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dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
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dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 31, 10, 31, 10, 1, "E <ai|jk>");
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dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot24(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
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dpd_buf4_init(&Eints, CC_EINTS, 0, 24, 22, 24, 22, 0, "E <Ia|Jk>");
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dpd_dot13(&D, &Eints, &I, 0, 0, 1.0, 1.0);
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dpd_dot13(&D, &Eints, &I, 1, 0, 1.0, 1.0);
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dpd_buf4_close(&Eints);
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if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
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/* I'AI <-- - sum_JB <JA||IB> (D_JB + D_BJ) + sum_jb <Ij|Ab> (D_jb + D_bj) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_buf4_close(&Cints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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/* I'ai <-- - sum_jb <ja||ib> (D_jb + D_bj) + sum_JB <iJ|aB> (D_JB + D_BJ) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
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dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_buf4_close(&Cints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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else if(params.ref == 2) { /** UHF **/
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/* I'AI <-- - sum_JB <JA||IB> (D_JB + D_BJ) + sum_jb <Ij|Ab> (D_jb + D_bj) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_buf4_init(&Cints, CC_CINTS, 0, 20, 20, 20, 20, 0, "C <IA||JB>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_buf4_close(&Cints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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/* I'ai <-- - sum_jb <ja||ib> (D_jb + D_bj) + sum_JB <iJ|aB> (D_JB + D_BJ) */
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dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
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dpd_buf4_init(&Cints, CC_CINTS, 0, 30, 30, 30, 30, 0, "C <ia||jb>");
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
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dpd_dot14(&D, &Cints, &I, 0, 0, -1.0, 1.0);
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dpd_buf4_close(&Cints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 23, 29, 23, 29, 0, "D <iJ|aB>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
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/* I'AI <-- sum_BJ <IJ||AB> (D_BJ + D_JB) + sum_bj <Ij|Ab> (D_bj + D_jb) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij||ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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/* I'ai <-- sum_bj <ij||ab> (D_bj + D_jb) + sum_BJ <iJ|aB> (D_BJ + D_JB) */
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dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij||ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
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dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
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dpd_buf4_close(&Dints);
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else if(params.ref == 2) { /** UHF **/
357
/* I'AI <-- sum_BJ <IJ||AB> (D_BJ + D_JB) + sum_bj <Ij|Ab> (D_bj + D_jb) */
358
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
360
dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <IJ||AB>");
361
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
362
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
364
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
365
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
367
dpd_buf4_close(&Dints);
369
dpd_buf4_init(&Dints, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
370
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
371
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
373
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
374
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
376
dpd_buf4_close(&Dints);
380
/* I'ai <-- sum_bj <ij||ab> (D_bj + D_jb) + sum_BJ <iJ|aB> (D_BJ + D_JB) */
381
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
383
dpd_buf4_init(&Dints, CC_DINTS, 0, 10, 15, 10, 15, 0, "D <ij||ab>");
384
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
385
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
387
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
388
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
390
dpd_buf4_close(&Dints);
392
dpd_buf4_init(&Dints, CC_DINTS, 0, 23, 29, 23, 29, 0, "D <iJ|aB>");
393
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
394
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
396
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
397
dpd_dot24(&D, &Dints, &I, 0, 1, 1.0, 1.0);
399
dpd_buf4_close(&Dints);
407
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
409
/* I'AI <-- sum_BC <IC||AB> (D_BC + D_CB) + sum_bc <Ib|Ac>(D_bc + D_cb) */
410
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
412
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
413
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
414
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
415
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
416
dpd_buf4_close(&Fints);
419
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
420
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
421
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
422
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
423
dpd_buf4_close(&Fints);
428
/* I'ai <-- sum_bc <ic||ab> (D_bc + D_cb) + sum_BC <iB|aC>(D_BC + D_CB) */
429
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
431
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
432
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
433
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
434
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
435
dpd_buf4_close(&Fints);
438
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
439
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
440
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
441
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
442
dpd_buf4_close(&Fints);
447
else if(params.ref == 2) { /** UHF **/
449
/* I'AI <-- sum_BC <IC||AB> (D_BC + D_CB) + sum_bc <Ib|Ac>(D_bc + D_cb) */
450
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
452
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
453
dpd_buf4_init(&Fints, CC_FINTS, 0, 20, 5, 20, 5, 1, "F <IA|BC>");
454
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
455
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
456
dpd_buf4_close(&Fints);
459
dpd_file2_init(&D, CC_OEI, 0, 3, 3, rho_params.Dab_lbl);
460
dpd_buf4_init(&Fints, CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
461
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
462
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
463
dpd_buf4_close(&Fints);
468
/* I'ai <-- sum_bc <ic||ab> (D_bc + D_cb) + sum_BC <iB|aC>(D_BC + D_CB) */
469
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
471
dpd_file2_init(&D, CC_OEI, 0, 3, 3, rho_params.Dab_lbl);
472
dpd_buf4_init(&Fints, CC_FINTS, 0, 30, 15, 30, 15, 1, "F <ia|bc>");
473
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
474
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
475
dpd_buf4_close(&Fints);
478
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
479
dpd_buf4_init(&Fints, CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
480
dpd_dot24(&D, &Fints, &I, 0, 1, 1.0, 1.0);
481
dpd_dot24(&D, &Fints, &I, 1, 1, 1.0, 1.0);
482
dpd_buf4_close(&Fints);
491
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
493
/* I'AI <-- sum_JKL <AJ||KL> G(IJ,KL) + 2 sum_jKl <Aj|Kl> G(Ij,Kl) */
494
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
496
dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 2, 11, 0, 1, "E <ai|jk>");
497
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 2, 2, 2, 0, "GIJKL");
498
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
500
dpd_buf4_close(&Eints);
502
dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 0, 11, 0, 0, "E <ai|jk>");
503
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 0, 0, 0, 0, "GIjKl");
504
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
506
dpd_buf4_close(&Eints);
510
/* I'ai <-- sum_jkl <aj||kl> G(ij,kl) + 2 sum_JkL <Lk|Ja> G(Lk,Ji) */
511
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
513
dpd_buf4_init(&Eints, CC_EINTS, 0, 11, 2, 11, 0, 1, "E <ai|jk>");
514
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 2, 2, 2, 0, "Gijkl");
515
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
517
dpd_buf4_close(&Eints);
519
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
520
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 0, 0, 0, 0, "GIjKl");
521
dpd_contract442(&Eints, &G, &I, 3, 3, 2.0, 1.0);
523
dpd_buf4_close(&Eints);
527
else if(params.ref == 2) { /** UHF **/
529
/* I'AI <-- sum_JKL <AJ||KL> G(IJ,KL) + 2 sum_jKl <Aj|Kl> G(Ij,Kl) */
530
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
532
dpd_buf4_init(&Eints, CC_EINTS, 0, 21, 2, 21, 0, 1, "E <AI|JK>");
533
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 2, 2, 2, 0, "GIJKL");
534
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
536
dpd_buf4_close(&Eints);
538
dpd_buf4_init(&Eints, CC_EINTS, 0, 26, 22, 26, 22, 0, "E <Ai|Jk>");
539
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 22, 22, 22, 0, "GIjKl");
540
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
542
dpd_buf4_close(&Eints);
546
/* I'ai <-- sum_jkl <aj||kl> G(ij,kl) + 2 sum_JkL <Lk|Ja> G(Lk,Ji) */
547
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
549
dpd_buf4_init(&Eints, CC_EINTS, 0, 31, 12, 31, 10, 1, "E <ai|jk>");
550
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 12, 12, 12, 0, "Gijkl");
551
dpd_contract442(&Eints, &G, &I, 0, 0, 2.0, 1.0);
553
dpd_buf4_close(&Eints);
555
dpd_buf4_init(&Eints, CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
556
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 22, 22, 22, 0, "GIjKl");
557
dpd_contract442(&Eints, &G, &I, 3, 3, 2.0, 1.0);
559
dpd_buf4_close(&Eints);
567
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
569
/* I'AI <-- 2 sum_JKB <JA||KB> G(JI,KB) + 2 sum_jkB <jA|kB> G(jI,kB) +
570
2 sum_jKb <Kj|Ab> (Aj,Kb) G(Ij,Kb) */
571
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
573
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
574
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 2, 10, 0, "GIJKA");
575
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
577
dpd_buf4_close(&Cints);
579
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
580
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GiJkA");
581
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
583
dpd_buf4_close(&Cints);
585
dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
586
dpd_buf4_sort(&Dints, CC_TMP0, rqps, 11, 10, "D <ij|ab> (aj,ib)");
587
dpd_buf4_close(&Dints);
588
dpd_buf4_init(&Dints, CC_TMP0, 0, 11, 10, 11, 10, 0, "D <ij|ab> (aj,ib)");
589
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GIjKa");
590
dpd_contract442(&Dints, &G, &I, 0, 0, 2.0, 1.0);
592
dpd_buf4_close(&Dints);
596
/* I'ai <-- 2 sum_jkb <ja||kb> G(ji,kb) + 2 sum_JKb <jA|Kb> G(Ji,Kb) +
597
2 sum_JkB <kJ|aB> (aJ,kB) G(iJ,kB) */
598
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
600
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
601
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 2, 10, 0, "Gijka");
602
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
604
dpd_buf4_close(&Cints);
606
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
607
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GIjKa");
608
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
610
dpd_buf4_close(&Cints);
612
/* This sorted D-group is formed in the last code block */
613
dpd_buf4_init(&Dints, CC_TMP0, 0, 11, 10, 11, 10, 0, "D <ij|ab> (aj,ib)");
614
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GiJkA");
615
dpd_contract442(&Dints, &G, &I, 0, 0, 2.0, 1.0);
617
dpd_buf4_close(&Dints);
621
else if(params.ref == 2) { /** UHF **/
623
/* I'AI <-- 2 sum_JKB <JA||KB> G(JI,KB) + 2 sum_jkB <jA|kB> G(jI,kB) +
624
2 sum_jKb <Kj|Ab> (Aj,Kb) G(Ij,Kb) */
625
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
627
dpd_buf4_init(&Cints, CC_CINTS, 0, 20, 20, 20, 20, 0, "C <IA||JB>");
628
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 20, 2, 20, 0, "GIJKA");
629
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
631
dpd_buf4_close(&Cints);
633
dpd_buf4_init(&Cints, CC_CINTS, 0, 27, 27, 27, 27, 0, "C <iA|jB>");
634
dpd_buf4_init(&G, CC_GAMMA, 0, 23, 27, 23, 27, 0, "GiJkA");
635
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
637
dpd_buf4_close(&Cints);
639
dpd_buf4_init(&Dints, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
640
dpd_buf4_sort(&Dints, CC_TMP0, rqps, 26, 24, "D <Ij|Ab> (Aj,Ib)");
641
dpd_buf4_close(&Dints);
642
dpd_buf4_init(&Dints, CC_TMP0, 0, 26, 24, 26, 24, 0, "D <Ij|Ab> (Aj,Ib)");
643
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 24, 22, 24, 0, "GIjKa");
644
dpd_contract442(&Dints, &G, &I, 0, 0, 2.0, 1.0);
646
dpd_buf4_close(&Dints);
650
/* I'ai <-- 2 sum_jkb <ja||kb> G(ji,kb) + 2 sum_JKb <Ja|Kb> G(Ji,Kb) +
651
2 sum_JkB <kJ|aB> (aJ,kB) G(iJ,kB) */
652
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
654
dpd_buf4_init(&Cints, CC_CINTS, 0, 30, 30, 30, 30, 0, "C <ia||jb>");
655
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 30, 12, 30, 0, "Gijka");
656
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
658
dpd_buf4_close(&Cints);
660
dpd_buf4_init(&Cints, CC_CINTS, 0, 24, 24, 24, 24, 0, "C <Ia|Jb>");
661
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 24, 22, 24, 0, "GIjKa");
662
dpd_contract442(&Cints, &G, &I, 1, 1, 2.0, 1.0);
664
dpd_buf4_close(&Cints);
666
dpd_buf4_init(&Dints, CC_DINTS, 0, 23, 29, 23, 29, 0, "D <iJ|aB>");
667
dpd_buf4_sort(&Dints, CC_TMP0, rqps, 25, 27, "D <iJ|aB> (aJ,iB)");
668
dpd_buf4_close(&Dints);
669
dpd_buf4_init(&Dints, CC_TMP0, 0, 25, 27, 25, 27, 0, "D <iJ|aB> (aJ,iB)");
670
dpd_buf4_init(&G, CC_GAMMA, 0, 23, 27, 23, 27, 0, "GiJkA");
671
dpd_contract442(&Dints, &G, &I, 0, 0, 2.0, 1.0);
673
dpd_buf4_close(&Dints);
681
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
683
/* I'AI <-- sum_BJK <JK||AB> G(JK,IB) + 2 sum_Jkb <Jk|Ab> G(Jk,Ib) */
684
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
686
dpd_buf4_init(&Dints, CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
687
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 10, 2, 10, 0, "GIJKA");
688
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
690
dpd_buf4_close(&Dints);
692
dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
693
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GIjKa");
694
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
696
dpd_buf4_close(&Dints);
700
/* I'ai <-- sum_bjk <jk||ab> G(jk,ib) + 2 sum_jKB <jK|aB> G(jK,iB) */
701
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
703
dpd_buf4_init(&Dints, CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
704
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 10, 2, 10, 0, "Gijka");
705
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
707
dpd_buf4_close(&Dints);
709
dpd_buf4_init(&Dints, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
710
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 10, 0, 10, 0, "GiJkA");
711
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
713
dpd_buf4_close(&Dints);
717
else if(params.ref == 2) { /** UHF **/
719
/* I'AI <-- sum_BJK <JK||AB> G(JK,IB) + 2 sum_Jkb <Jk|Ab> G(Jk,Ib) */
720
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
722
dpd_buf4_init(&Dints, CC_DINTS, 0, 2, 5, 2, 5, 0, "D <IJ||AB> (I>J,AB)");
723
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 20, 2, 20, 0, "GIJKA");
724
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
726
dpd_buf4_close(&Dints);
728
dpd_buf4_init(&Dints, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
729
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 24, 22, 24, 0, "GIjKa");
730
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
732
dpd_buf4_close(&Dints);
736
/* I'ai <-- sum_bjk <jk||ab> G(jk,ib) + 2 sum_jKB <jK|aB> G(jK,iB) */
737
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
739
dpd_buf4_init(&Dints, CC_DINTS, 0, 12, 15, 12, 15, 0, "D <ij||ab> (i>j,ab)");
740
dpd_buf4_init(&G, CC_GAMMA, 0, 12, 30, 12, 30, 0, "Gijka");
741
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
743
dpd_buf4_close(&Dints);
745
dpd_buf4_init(&Dints, CC_DINTS, 0, 23, 29, 23, 29, 0, "D <iJ|aB>");
746
dpd_buf4_init(&G, CC_GAMMA, 0, 23, 27, 23, 27, 0, "GiJkA");
747
dpd_contract442(&Dints, &G, &I, 2, 2, 2.0, 1.0);
749
dpd_buf4_close(&Dints);
757
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
759
/* I'AI <-- sum_JBC <JA||BC> G(JI,BC) + 2 sum_jbC <jA|bC> G(jI,bC) */
760
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
762
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 7, 10, 5, 1, "F <ia|bc>");
763
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 7, 2, 7, 0, "GIJAB");
764
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
766
dpd_buf4_close(&Fints);
768
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
769
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
770
dpd_buf4_sort(&G, CC_TMP0, qpsr, 0, 5, "GiJaB");
772
dpd_buf4_init(&G, CC_TMP0, 0, 0, 5, 0, 5, 0, "GiJaB");
773
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
775
dpd_buf4_close(&Fints);
779
/* I'ai <-- sum_jbc <ja||bc> G(ji,bc) + 2 sum_JBc <Ja|Bc> G(Ji,Bc) */
780
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
782
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 7, 10, 5, 1, "F <ia|bc>");
783
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 7, 2, 7, 0, "Gijab");
784
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
786
dpd_buf4_close(&Fints);
788
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
789
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
790
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
792
dpd_buf4_close(&Fints);
796
else if(params.ref == 2) { /** UHF **/
798
/* I'AI <-- sum_JBC <JA||BC> G(JI,BC) + 2 sum_jbC <jA|bC> G(jI,bC) */
799
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
801
dpd_buf4_init(&Fints, CC_FINTS, 0, 20, 7, 20, 5, 1, "F <IA|BC>");
802
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 7, 2, 7, 0, "GIJAB");
803
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
805
dpd_buf4_close(&Fints);
807
dpd_buf4_init(&Fints, CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
808
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 28, 22, 28, 0, "GIjAb");
809
dpd_buf4_sort(&G, CC_TMP0, qpsr, 23, 29, "GiJaB");
811
dpd_buf4_init(&G, CC_TMP0, 0, 23, 29, 23, 29, 0, "GiJaB");
812
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
814
dpd_buf4_close(&Fints);
818
/* I'ai <-- sum_jbc <ja||bc> G(ji,bc) + 2 sum_JBc <Ja|Bc> G(Ji,Bc) */
819
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
821
dpd_buf4_init(&Fints, CC_FINTS, 0, 30, 17, 30, 15, 1, "F <ia|bc>");
822
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 17, 12, 17, 0, "Gijab");
823
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
825
dpd_buf4_close(&Fints);
827
dpd_buf4_init(&Fints, CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
828
dpd_buf4_init(&G, CC_GAMMA, 0, 22, 28, 22, 28, 0, "GIjAb");
829
dpd_contract442(&Fints, &G, &I, 1, 1, 2.0, 1.0);
831
dpd_buf4_close(&Fints);
839
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
841
/* I'AI <-- 2 sum_BJC <JC||AB> G(JC,IB) + 2 sum_bJc <Jc||Ab> G(Jc,Ib) +
842
2 sum_bjC <jC|bA> GjCIb(jC,bI) */
843
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
845
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIBJA");
846
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
847
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
848
dpd_buf4_close(&Fints);
851
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbJa");
852
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
853
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
854
dpd_buf4_close(&Fints);
857
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbjA");
858
dpd_buf4_sort(&G, CC_TMP0, rsqp, 10, 11, "GIbjA (jA,bI)");
860
dpd_buf4_init(&G, CC_TMP0, 0, 10, 11, 10, 11, 0, "GIbjA (jA,bI)");
861
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
862
dpd_contract442(&Fints, &G, &I, 3, 3, -2.0, 1.0);
863
dpd_buf4_close(&Fints);
868
/* I'ai <-- 2 sum_bjc <jc||ab> G(jc,ib) + 2 sum_BjC <jC||aB> G(jC,iB) +
869
2 sum_BJc <Jc|Ba> GJciB(Jc,Bi) */
870
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
872
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "Gibja");
873
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
874
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
875
dpd_buf4_close(&Fints);
878
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBjA");
879
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
880
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
881
dpd_buf4_close(&Fints);
884
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBJa");
885
dpd_buf4_sort(&G, CC_TMP0, rsqp, 10, 11, "GiBJa (Ja,Bi)");
887
dpd_buf4_init(&G, CC_TMP0, 0, 10, 11, 10, 11, 0, "GiBJa (Ja,Bi)");
888
dpd_buf4_init(&Fints, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
889
dpd_contract442(&Fints, &G, &I, 3, 3, -2.0, 1.0);
890
dpd_buf4_close(&Fints);
895
else if(params.ref == 2) { /** UHF **/
897
/* I'AI <-- 2 sum_BJC <JC||AB> G(JC,IB) + 2 sum_bJc <Jc||Ab> G(Jc,Ib) +
898
2 sum_bjC <jC|bA> GjCIb(jC,bI) */
899
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
901
dpd_buf4_init(&G, CC_GAMMA, 0, 20, 20, 20, 20, 0, "GIBJA");
902
dpd_buf4_init(&Fints, CC_FINTS, 0, 20, 5, 20, 5, 1, "F <IA|BC>");
903
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
904
dpd_buf4_close(&Fints);
907
dpd_buf4_init(&G, CC_GAMMA, 0, 24, 24, 24, 24, 0, "GIbJa");
908
dpd_buf4_init(&Fints, CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
909
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
910
dpd_buf4_close(&Fints);
913
dpd_buf4_init(&G, CC_GAMMA, 0, 24, 27, 24, 27, 0, "GIbjA");
914
dpd_buf4_sort(&G, CC_TMP0, rsqp, 27, 25, "GIbjA (jA,bI)");
916
dpd_buf4_init(&G, CC_TMP0, 0, 27, 25, 27, 25, 0, "GIbjA (jA,bI)");
917
dpd_buf4_init(&Fints, CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
918
dpd_contract442(&Fints, &G, &I, 3, 3, -2.0, 1.0);
919
dpd_buf4_close(&Fints);
924
/* I'ai <-- 2 sum_bjc <jc||ab> G(jc,ib) + 2 sum_BjC <jC||aB> G(jC,iB) +
925
2 sum_BJc <Jc|Ba> GJciB(Jc,Bi) */
926
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
928
dpd_buf4_init(&G, CC_GAMMA, 0, 30, 30, 30, 30, 0, "Gibja");
929
dpd_buf4_init(&Fints, CC_FINTS, 0, 30, 15, 30, 15, 1, "F <ia|bc>");
930
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
931
dpd_buf4_close(&Fints);
934
dpd_buf4_init(&G, CC_GAMMA, 0, 27, 27, 27, 27, 0, "GiBjA");
935
dpd_buf4_init(&Fints, CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
936
dpd_contract442(&Fints, &G, &I, 2, 2, 2.0, 1.0);
937
dpd_buf4_close(&Fints);
940
dpd_buf4_init(&G, CC_GAMMA, 0, 27, 24, 27, 24, 0, "GiBJa");
941
dpd_buf4_sort(&G, CC_TMP0, rsqp, 24, 26, "GiBJa (Ja,Bi)");
943
dpd_buf4_init(&G, CC_TMP0, 0, 24, 26, 24, 26, 0, "GiBJa (Ja,Bi)");
944
dpd_buf4_init(&Fints, CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
945
dpd_contract442(&Fints, &G, &I, 3, 3, -2.0, 1.0);
946
dpd_buf4_close(&Fints);
955
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
957
/* I'AI <-- sum_BCD <AB||CD> G(IB,CD) + 2 sum_bCd <Ab|Cd> G(Ib,Cd) */
958
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
960
dpd_buf4_init(&G, CC_GAMMA, 0, 11, 7, 11, 7, 0, "GCIAB");
961
dpd_buf4_sort(&G, CC_TMP0, qprs, 10, 7, "GICAB");
963
dpd_buf4_init(&G, CC_TMP0, 0, 10, 7, 10, 7, 0, "GICAB");
964
dpd_buf4_init(&Bints, CC_BINTS, 0, 5, 7, 5, 5, 1, "B <ab|cd>");
965
dpd_contract442(&Bints, &G, &I, 0, 0, -2.0, 1.0);
966
dpd_buf4_close(&Bints);
969
dpd_buf4_init(&G, CC_GAMMA, 0, 11, 5, 11, 5, 0, "GcIaB");
970
dpd_buf4_sort(&G, CC_TMP0, qpsr, 10, 5, "GIcAb");
972
dpd_buf4_init(&G, CC_TMP0, 0, 10, 5, 10, 5, 0, "GIcAb");
973
dpd_buf4_init(&Bints, CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
974
dpd_contract442(&Bints, &G, &I, 0, 0, 2.0, 1.0);
975
dpd_buf4_close(&Bints);
980
/* I'ai <-- sum_bcd <ab||cd> G(ib,cd) + 2 sum_BcD <aB|cD> G(iB,cD) */
981
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'ai");
983
dpd_buf4_init(&G, CC_GAMMA, 0, 11, 7, 11, 7, 0, "Gciab");
984
dpd_buf4_sort(&G, CC_TMP0, qprs, 10, 7, "Gicab");
986
dpd_buf4_init(&G, CC_TMP0, 0, 10, 7, 10, 7, 0, "Gicab");
987
dpd_buf4_init(&Bints, CC_BINTS, 0, 5, 7, 5, 5, 1, "B <ab|cd>");
988
dpd_contract442(&Bints, &G, &I, 0, 0, -2.0, 1.0);
989
dpd_buf4_close(&Bints);
992
dpd_buf4_init(&G, CC_GAMMA, 0, 11, 5, 11, 5, 0, "GCiAb");
993
dpd_buf4_sort(&G, CC_TMP0, qpsr, 10, 5, "GiCaB");
995
dpd_buf4_init(&G, CC_TMP0, 0, 10, 5, 10, 5, 0, "GiCaB");
996
dpd_buf4_init(&Bints, CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
997
dpd_contract442(&Bints, &G, &I, 0, 0, 2.0, 1.0);
998
dpd_buf4_close(&Bints);
1001
dpd_file2_close(&I);
1003
else if(params.ref == 2) { /** UHF **/
1005
/* I'AI <-- sum_BCD <AB||CD> G(IB,CD) + 2 sum_bCd <Ab|Cd> G(Ib,Cd) */
1006
dpd_file2_init(&I, CC_OEI, 0, 1, 0, "I'AI");
1008
dpd_buf4_init(&G, CC_GAMMA, 0, 21, 7, 21, 7, 0, "GCIAB");
1009
dpd_buf4_sort(&G, CC_TMP0, qprs, 20, 7, "GICAB");
1011
dpd_buf4_init(&G, CC_TMP0, 0, 20, 7, 20, 7, 0, "GICAB");
1012
dpd_buf4_init(&Bints, CC_BINTS, 0, 5, 7, 5, 5, 1, "B <AB|CD>");
1013
dpd_contract442(&Bints, &G, &I, 0, 0, -2.0, 1.0);
1014
dpd_buf4_close(&Bints);
1017
dpd_buf4_init(&G, CC_GAMMA, 0, 25, 29, 25, 29, 0, "GcIaB");
1018
dpd_buf4_sort(&G, CC_TMP0, qpsr, 24, 28, "GIcAb");
1020
dpd_buf4_init(&G, CC_TMP0, 0, 24, 28, 24, 28, 0, "GIcAb");
1021
dpd_buf4_init(&Bints, CC_BINTS, 0, 28, 28, 28, 28, 0, "B <Ab|Cd>");
1022
dpd_contract442(&Bints, &G, &I, 0, 0, 2.0, 1.0);
1023
dpd_buf4_close(&Bints);
1026
dpd_file2_close(&I);
1028
/* I'ai <-- sum_bcd <ab||cd> G(ib,cd) + 2 sum_BcD <Cd|Ba> G(Cd,Bi) */
1029
dpd_file2_init(&I, CC_OEI, 0, 3, 2, "I'ai");
1031
dpd_buf4_init(&G, CC_GAMMA, 0, 31, 17, 31, 17, 0, "Gciab");
1032
dpd_buf4_sort(&G, CC_TMP0, qprs, 30, 17, "Gicab");
1034
dpd_buf4_init(&G, CC_TMP0, 0, 30, 17, 30, 17, 0, "Gicab");
1035
dpd_buf4_init(&Bints, CC_BINTS, 0, 15, 17, 15, 15, 1, "B <ab|cd>");
1036
dpd_contract442(&Bints, &G, &I, 0, 0, -2.0, 1.0);
1037
dpd_buf4_close(&Bints);
1040
dpd_buf4_init(&G, CC_GAMMA, 0, 26, 28, 26, 28, 0, "GCiAb");
1041
dpd_buf4_sort(&G, CC_TMP0, rspq, 28, 26, "GAbCi");
1043
dpd_buf4_init(&G, CC_TMP0, 0, 28, 26, 28, 26, 0, "GAbCi");
1044
dpd_buf4_init(&Bints, CC_BINTS, 0, 28, 28, 28, 28, 0, "B <Ab|Cd>");
1045
dpd_contract442(&Bints, &G, &I, 3, 3, 2.0, 1.0);
1046
dpd_buf4_close(&Bints);
1049
dpd_file2_close(&I);