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#include <stdio.h>
#include <stdlib.h>
#include <libipv1/ip_lib.h>
#include <libciomr/libciomr.h>
#include <libpsio/psio.h>
#include <libchkpt/chkpt.h>
#define EXTERN
#include "globals.h"
/*
** get_moinfo(): Routine to obtain basic orbital information from
** CHKPT and CC_INFO.
**
** T. Daniel Crawford, October 1996.
** Modified by TDC, March 1999.
** Modified for UHF references by TDC, June 2002.
*/
void get_moinfo(void)
{
int i,j, h, p, q, errcod, nactive, nirreps, sym;
double ***C, ***Ca, ***Cb;
psio_address next;
chkpt_init(PSIO_OPEN_OLD);
moinfo.nirreps = chkpt_rd_nirreps();
moinfo.nmo = chkpt_rd_nmo();
moinfo.nso = chkpt_rd_nso();
moinfo.iopen = chkpt_rd_iopen();
moinfo.labels = chkpt_rd_irr_labs();
moinfo.enuc = chkpt_rd_enuc();
moinfo.escf = chkpt_rd_escf();
moinfo.orbspi = chkpt_rd_orbspi();
moinfo.clsdpi = chkpt_rd_clsdpi();
moinfo.openpi = chkpt_rd_openpi();
moinfo.phase = chkpt_rd_phase_check();
chkpt_close();
sym = 0;
for (i=0;i<moinfo.nirreps;++i)
for (j=0;j<moinfo.openpi[i];++j)
sym = sym ^ i;
moinfo.sym = sym;
psio_read_entry(CC_INFO, "Reference Wavefunction", (char *) &(params.ref),
sizeof(int));
/* Get frozen and active orbital lookups from CC_INFO */
moinfo.frdocc = init_int_array(moinfo.nirreps);
moinfo.fruocc = init_int_array(moinfo.nirreps);
psio_read_entry(CC_INFO, "Frozen Core Orbs Per Irrep",
(char *) moinfo.frdocc, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Frozen Virt Orbs Per Irrep",
(char *) moinfo.fruocc, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "No. of Active Orbitals", (char *) &(nactive),
sizeof(int));
if(params.ref == 0 || params.ref == 1) { /** RHF or ROHF **/
moinfo.occpi = init_int_array(moinfo.nirreps);
moinfo.virtpi = init_int_array(moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Occ Orbs Per Irrep",
(char *) moinfo.occpi, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Virt Orbs Per Irrep",
(char *) moinfo.virtpi, sizeof(int)*moinfo.nirreps);
moinfo.occ_sym = init_int_array(nactive);
moinfo.vir_sym = init_int_array(nactive);
psio_read_entry(CC_INFO, "Active Occ Orb Symmetry",
(char *) moinfo.occ_sym, sizeof(int)*nactive);
psio_read_entry(CC_INFO, "Active Virt Orb Symmetry",
(char *) moinfo.vir_sym, sizeof(int)*nactive);
moinfo.occ_off = init_int_array(moinfo.nirreps);
moinfo.vir_off = init_int_array(moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Occ Orb Offsets",
(char *) moinfo.occ_off, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Virt Orb Offsets",
(char *) moinfo.vir_off, sizeof(int)*moinfo.nirreps);
}
else if(params.ref == 2) { /** UHF **/
moinfo.aoccpi = init_int_array(moinfo.nirreps);
moinfo.boccpi = init_int_array(moinfo.nirreps);
moinfo.avirtpi = init_int_array(moinfo.nirreps);
moinfo.bvirtpi = init_int_array(moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Alpha Occ Orbs Per Irrep",
(char *) moinfo.aoccpi, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Beta Occ Orbs Per Irrep",
(char *) moinfo.boccpi, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Alpha Virt Orbs Per Irrep",
(char *) moinfo.avirtpi, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Beta Virt Orbs Per Irrep",
(char *) moinfo.bvirtpi, sizeof(int)*moinfo.nirreps);
moinfo.aocc_sym = init_int_array(nactive);
moinfo.bocc_sym = init_int_array(nactive);
moinfo.avir_sym = init_int_array(nactive);
moinfo.bvir_sym = init_int_array(nactive);
psio_read_entry(CC_INFO, "Active Alpha Occ Orb Symmetry",
(char *) moinfo.aocc_sym, sizeof(int)*nactive);
psio_read_entry(CC_INFO, "Active Beta Occ Orb Symmetry",
(char *) moinfo.bocc_sym, sizeof(int)*nactive);
psio_read_entry(CC_INFO, "Active Alpha Virt Orb Symmetry",
(char *) moinfo.avir_sym, sizeof(int)*nactive);
psio_read_entry(CC_INFO, "Active Beta Virt Orb Symmetry",
(char *) moinfo.bvir_sym, sizeof(int)*nactive);
moinfo.aocc_off = init_int_array(moinfo.nirreps);
moinfo.bocc_off = init_int_array(moinfo.nirreps);
moinfo.avir_off = init_int_array(moinfo.nirreps);
moinfo.bvir_off = init_int_array(moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Alpha Occ Orb Offsets",
(char *) moinfo.aocc_off, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Beta Occ Orb Offsets",
(char *) moinfo.bocc_off, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Alpha Virt Orb Offsets",
(char *) moinfo.avir_off, sizeof(int)*moinfo.nirreps);
psio_read_entry(CC_INFO, "Active Beta Virt Orb Offsets",
(char *) moinfo.bvir_off, sizeof(int)*moinfo.nirreps);
}
/* Build orbsym array (for AO-basis BT2) */
moinfo.orbsym = init_int_array(moinfo.nso);
for(h=0,q=0; h < moinfo.nirreps; h++)
for(p=0; p < moinfo.orbspi[h]; p++)
moinfo.orbsym[q++] = h;
if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
C = (double ***) malloc(moinfo.nirreps * sizeof(double **));
next = PSIO_ZERO;
for(h=0; h < moinfo.nirreps; h++) {
if(moinfo.orbspi[h] && moinfo.virtpi[h]) {
C[h] = block_matrix(moinfo.orbspi[h],moinfo.virtpi[h]);
psio_read(CC_INFO, "RHF/ROHF Active Virtual Orbitals", (char *) C[h][0],
moinfo.orbspi[h]*moinfo.virtpi[h]*sizeof(double), next, &next);
}
}
moinfo.C = C;
}
else if(params.ref == 2) { /** UHF **/
Ca = (double ***) malloc(moinfo.nirreps * sizeof(double **));
next = PSIO_ZERO;
for(h=0; h < moinfo.nirreps; h++) {
if(moinfo.orbspi[h] && moinfo.avirtpi[h]) {
Ca[h] = block_matrix(moinfo.orbspi[h],moinfo.avirtpi[h]);
psio_read(CC_INFO, "UHF Active Alpha Virtual Orbs", (char *) Ca[h][0],
moinfo.orbspi[h]*moinfo.avirtpi[h]*sizeof(double), next, &next);
}
}
moinfo.Ca = Ca;
Cb = (double ***) malloc(moinfo.nirreps * sizeof(double **));
next = PSIO_ZERO;
for(h=0; h < moinfo.nirreps; h++) {
if(moinfo.orbspi[h] && moinfo.bvirtpi[h]) {
Cb[h] = block_matrix(moinfo.orbspi[h],moinfo.bvirtpi[h]);
psio_read(CC_INFO, "UHF Active Beta Virtual Orbs", (char *) Cb[h][0],
moinfo.orbspi[h]*moinfo.bvirtpi[h]*sizeof(double), next, &next);
}
}
moinfo.Cb = Cb;
}
/* Adjust clsdpi array for frozen orbitals */
for(i=0; i < moinfo.nirreps; i++)
moinfo.clsdpi[i] -= moinfo.frdocc[i];
moinfo.uoccpi = init_int_array(moinfo.nirreps);
for(i=0; i < moinfo.nirreps; i++)
moinfo.uoccpi[i] = moinfo.orbspi[i] - moinfo.clsdpi[i] -
moinfo.openpi[i] - moinfo.fruocc[i] -
moinfo.frdocc[i];
psio_read_entry(CC_INFO, "Reference Energy", (char *) &(moinfo.eref),
sizeof(double));
psio_read_entry(CC_INFO, "CCSD Energy", (char *) &(moinfo.ecc),
sizeof(double));
fprintf(outfile,"\n\tNuclear Rep. energy (chkpt) = %20.15f\n",moinfo.enuc);
fprintf(outfile, "\tReference (chkpt) = %d\n",params.ref);
fprintf(outfile, "\tSCF energy (chkpt) = %20.15f\n",moinfo.escf);
fprintf(outfile, "\tReference energy (CC_INFO) = %20.15f\n",moinfo.eref);
fprintf(outfile, "\tCCSD energy (CC_INFO) = %20.15f\n",moinfo.ecc);
fprintf(outfile, "\tTotal CCSD energy (CC_INFO) = %20.15f\n",
moinfo.eref+moinfo.ecc);
}
/* Frees memory allocated in get_moinfo() and dumps some info. */
void cleanup(void)
{
int i, h;
psio_write_entry(CC_INFO, "Lambda Pseudoenergy", (char *) &(moinfo.lcc),
sizeof(double));
if(params.ref == 0 || params.ref == 1) {
for(h=0; h < moinfo.nirreps; h++)
if(moinfo.orbspi[h] && moinfo.virtpi[h]) free_block(moinfo.C[h]);
free(moinfo.C);
}
else if(params.ref == 2) {
for(h=0; h < moinfo.nirreps; h++)
if(moinfo.orbspi[h] && moinfo.avirtpi[h]) free_block(moinfo.Ca[h]);
free(moinfo.Ca);
for(h=0; h < moinfo.nirreps; h++)
if(moinfo.orbspi[h] && moinfo.bvirtpi[h]) free_block(moinfo.Cb[h]);
free(moinfo.Cb);
}
free(moinfo.orbspi);
free(moinfo.orbsym);
free(moinfo.clsdpi);
free(moinfo.openpi);
free(moinfo.uoccpi);
free(moinfo.fruocc);
free(moinfo.frdocc);
for(i=0; i < moinfo.nirreps; i++)
free(moinfo.labels[i]);
free(moinfo.labels);
if(params.ref == 2) {
free(moinfo.aocc_sym);
free(moinfo.bocc_sym);
free(moinfo.avir_sym);
free(moinfo.bvir_sym);
free(moinfo.aocc_off);
free(moinfo.bocc_off);
free(moinfo.avir_off);
free(moinfo.bvir_off);
free(moinfo.aoccpi);
free(moinfo.boccpi);
free(moinfo.avirtpi);
free(moinfo.bvirtpi);
}
else {
free(moinfo.occ_sym);
free(moinfo.vir_sym);
free(moinfo.occ_off);
free(moinfo.vir_off);
free(moinfo.occpi);
free(moinfo.virtpi);
}
}
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