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#include <libipv1/ip_lib.h>
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#include <libciomr/libciomr.h>
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#include <libpsio/psio.h>
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#include <libchkpt/chkpt.h>
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** get_moinfo(): Routine to obtain basic orbital information from
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** T. Daniel Crawford, October 1996.
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** Modified by TDC, March 1999.
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int i, h, errcod, nactive, nirreps;
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chkpt_init(PSIO_OPEN_OLD);
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moinfo.nirreps = chkpt_rd_nirreps();
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moinfo.nmo = chkpt_rd_nmo();
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moinfo.iopen = chkpt_rd_iopen();
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moinfo.labels = chkpt_rd_irr_labs();
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moinfo.enuc = chkpt_rd_enuc();
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moinfo.escf = chkpt_rd_escf();
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moinfo.orbspi = chkpt_rd_orbspi();
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moinfo.clsdpi = chkpt_rd_clsdpi();
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moinfo.openpi = chkpt_rd_openpi();
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moinfo.phase = chkpt_rd_phase_check();
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nirreps = moinfo.nirreps;
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errcod = ip_string("WFN", &(params.wfn), 0);
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if(strcmp(params.wfn, "CCSD") && strcmp(params.wfn, "CCSD_T") &&
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strcmp(params.wfn,"BCCD") && strcmp(params.wfn,"BCCD_T")) {
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fprintf(outfile, "Invalid value of input keyword WFN: %s\n", params.wfn);
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exit(PSI_RETURN_FAILURE);
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params.semicanonical = 0;
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errcod = ip_string("REFERENCE", &(junk),0);
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/* if no reference is given, assume rhf */
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if (errcod != IPE_OK) params.ref = 0;
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if(!strcmp(junk, "RHF")) params.ref = 0;
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else if(!strcmp(junk,"ROHF") && !strcmp(params.wfn,"CCSD_T")) {
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params.semicanonical = 1;
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else if(!strcmp(junk, "ROHF")) params.ref = 1;
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else if(!strcmp(junk, "UHF")) params.ref = 2;
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printf("Invalid value of input keyword REFERENCE: %s\n", junk);
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exit(PSI_RETURN_FAILURE);
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/*psio_read_entry(CC_INFO, "Reference Wavefunction", (char *) &(params.ref),
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/* Get frozen and active orbital lookups from CC_INFO */
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moinfo.frdocc = init_int_array(moinfo.nirreps);
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moinfo.fruocc = init_int_array(moinfo.nirreps);
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psio_read_entry(CC_INFO, "Frozen Core Orbs Per Irrep",
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(char *) moinfo.frdocc, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Frozen Virt Orbs Per Irrep",
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(char *) moinfo.fruocc, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "No. of Active Orbitals", (char *) &(nactive),
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if(params.ref == 2) { /** UHF **/
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moinfo.aoccpi = init_int_array(nirreps);
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moinfo.boccpi = init_int_array(nirreps);
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moinfo.avirtpi = init_int_array(nirreps);
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moinfo.bvirtpi = init_int_array(nirreps);
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psio_read_entry(CC_INFO, "Active Alpha Occ Orbs Per Irrep",
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(char *) moinfo.aoccpi, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Beta Occ Orbs Per Irrep",
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(char *) moinfo.boccpi, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Alpha Virt Orbs Per Irrep",
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(char *) moinfo.avirtpi, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Beta Virt Orbs Per Irrep",
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(char *) moinfo.bvirtpi, sizeof(int)*moinfo.nirreps);
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moinfo.aocc_sym = init_int_array(nactive);
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moinfo.bocc_sym = init_int_array(nactive);
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moinfo.avir_sym = init_int_array(nactive);
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moinfo.bvir_sym = init_int_array(nactive);
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psio_read_entry(CC_INFO, "Active Alpha Occ Orb Symmetry",
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(char *) moinfo.aocc_sym, sizeof(int)*nactive);
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psio_read_entry(CC_INFO, "Active Beta Occ Orb Symmetry",
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(char *) moinfo.bocc_sym, sizeof(int)*nactive);
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psio_read_entry(CC_INFO, "Active Alpha Virt Orb Symmetry",
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(char *) moinfo.avir_sym, sizeof(int)*nactive);
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psio_read_entry(CC_INFO, "Active Beta Virt Orb Symmetry",
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(char *) moinfo.bvir_sym, sizeof(int)*nactive);
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moinfo.aocc_off = init_int_array(moinfo.nirreps);
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moinfo.bocc_off = init_int_array(moinfo.nirreps);
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moinfo.avir_off = init_int_array(moinfo.nirreps);
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moinfo.bvir_off = init_int_array(moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Alpha Occ Orb Offsets",
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(char *) moinfo.aocc_off, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Beta Occ Orb Offsets",
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(char *) moinfo.bocc_off, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Alpha Virt Orb Offsets",
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(char *) moinfo.avir_off, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Beta Virt Orb Offsets",
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(char *) moinfo.bvir_off, sizeof(int)*moinfo.nirreps);
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else { /** RHF or ROHF **/
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moinfo.occpi = init_int_array(moinfo.nirreps);
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moinfo.virtpi = init_int_array(moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Occ Orbs Per Irrep",
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(char *) moinfo.occpi, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Virt Orbs Per Irrep",
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(char *) moinfo.virtpi, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "No. of Active Orbitals", (char *) &(nactive),
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moinfo.occ_sym = init_int_array(nactive);
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moinfo.vir_sym = init_int_array(nactive);
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psio_read_entry(CC_INFO, "Active Occ Orb Symmetry",
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(char *) moinfo.occ_sym, sizeof(int)*nactive);
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psio_read_entry(CC_INFO, "Active Virt Orb Symmetry",
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(char *) moinfo.vir_sym, sizeof(int)*nactive);
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moinfo.occ_off = init_int_array(moinfo.nirreps);
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moinfo.vir_off = init_int_array(moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Occ Orb Offsets",
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(char *) moinfo.occ_off, sizeof(int)*moinfo.nirreps);
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psio_read_entry(CC_INFO, "Active Virt Orb Offsets",
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(char *) moinfo.vir_off, sizeof(int)*moinfo.nirreps);
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/* Adjust clsdpi array for frozen orbitals */
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for(i=0; i < moinfo.nirreps; i++)
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moinfo.clsdpi[i] -= moinfo.frdocc[i];
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moinfo.uoccpi = init_int_array(moinfo.nirreps);
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for(i=0; i < moinfo.nirreps; i++)
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moinfo.uoccpi[i] = moinfo.orbspi[i] - moinfo.clsdpi[i] -
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moinfo.openpi[i] - moinfo.fruocc[i] -
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fprintf(outfile,"\n\n");
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fprintf(outfile, "\tWave function = %6s\n",params.wfn);
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if(params.semicanonical) {
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fprintf(outfile, "\tReference wfn = ROHF changed to UHF for Semicanonical Orbitals\n");
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fprintf(outfile, "\tReference wfn = %5s\n",
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(params.ref == 0) ? "RHF" : ((params.ref == 1) ? "ROHF" : "UHF"));
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psio_read_entry(CC_INFO, "Reference Energy", (char *) &(moinfo.eref),
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psio_read_entry(CC_INFO, "CCSD Energy", (char *) &(moinfo.ecc),
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fprintf(outfile,"\n\tNuclear Rep. energy (chkpt) = %20.15f\n",moinfo.enuc);
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fprintf(outfile, "\tSCF energy (chkpt) = %20.15f\n",moinfo.escf);
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fprintf(outfile, "\tReference energy (file100) = %20.15f\n",moinfo.eref);
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fprintf(outfile, "\tCCSD energy (file100) = %20.15f\n",moinfo.ecc);
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fprintf(outfile, "\tTotal CCSD energy (file100) = %20.15f\n",
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moinfo.eref+moinfo.ecc);
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/* Frees memory allocated in get_moinfo() and dumps some info. */
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for(i=0; i < moinfo.nirreps; i++)
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free(moinfo.labels[i]);
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if(params.ref == 2) {
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free(moinfo.avirtpi);
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free(moinfo.bvirtpi);
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free(moinfo.aocc_sym);
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free(moinfo.bocc_sym);
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free(moinfo.avir_sym);
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free(moinfo.bvir_sym);
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free(moinfo.occ_sym);
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free(moinfo.vir_sym);
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free(moinfo.occ_off);
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free(moinfo.vir_off);