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\brief Enter brief description of file here
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** File contains routines associated with printing CI space, vectors, etc.
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** Center for Computational Quantum Chemistry
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** University of Georgia
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#include <cctype> // for toupper()
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#include <libciomr/libciomr.h>
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namespace psi { namespace detci {
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#define CONFIG_STRING_MAX 200
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#define FLAG_NONBLOCKS
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#define MIN_COEFF 1.0E-13
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void orb2lbl(int orbnum, char *label);
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void print_config(int nbf, int num_alp_el, int num_bet_el,
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struct stringwr *stralp, struct stringwr *strbet,
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int num_fzc_orbs, char *outstring);
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extern int str_rel2abs(int relidx, int listnum, struct olsen_graph *Graph);
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** Print the Most Important Determinants in the CI vector
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** David Sherrill, February 1995
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void print_vec(unsigned int nprint, int *Ialist, int *Iblist,
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int *Iaidx, int *Ibidx, double *coeff,
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struct olsen_graph *AlphaG, struct olsen_graph *BetaG,
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struct stringwr **alplist, struct stringwr **betlist,
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double value, abs_value, minval=0.0;
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unsigned int alp_idx, bet_idx;
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char configstring[CONFIG_STRING_MAX];
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/* print out the list of most important determinants */
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fprintf(outfile, "\n\nThe %d most important determinants\n\n", nprint) ;
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for (i=0; i<nprint; i++) {
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if (fabs(coeff[i]) < MIN_COEFF) continue;
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Ia_abs = str_rel2abs(Iaidx[i], Ialist[i], AlphaG);
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Ib_abs = str_rel2abs(Ibidx[i], Iblist[i], BetaG);
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for (j=0, found_inblock=0; j<H0block.size; j++) {
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if (Iaidx[i] == H0block.alpidx[j] &&
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Ibidx[i] == H0block.betidx[j] &&
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Ialist[i] == H0block.alplist[j] &&
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Iblist[i] == H0block.betlist[j]) {
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fprintf(outfile, "%c", found_inblock ? ' ' : '*');
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fprintf(outfile, "%4d %10.6lf (%5d,%5d) ", i+1, coeff[i],
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print_config(AlphaG->num_orb, AlphaG->num_el_expl, BetaG->num_el_expl,
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alplist[Ialist[i]] + Iaidx[i], betlist[Iblist[i]] + Ibidx[i],
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AlphaG->num_fzc_orbs, configstring);
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fprintf(outfile, "%s\n", configstring);
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} /* end loop over important determinants */
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fprintf(outfile, "\n\n");
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** Function prints a configuration, given a list of
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** alpha and beta string occupancies.
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** David Sherrill, February 1995
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void print_config(int nbf, int num_alp_el, int num_bet_el,
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struct stringwr *stralp, struct stringwr *strbet, int num_fzc_orbs,
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sprintf(outstring, "");
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/* loop over orbitals */
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for (j=0; j<nbf; j++) {
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orb2lbl(j+num_fzc_orbs, olabel); /* get label for orbital j */
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for (k=0,afound=0; k<num_alp_el; k++) {
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if ((stralp->occs)[k] > j) break;
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else if ((stralp->occs)[k] == j) {
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for (k=0, bfound=0; k<num_bet_el; k++) {
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if ((strbet->occs)[k] > j) break;
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else if ((strbet->occs)[k] == j) {
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if (afound || bfound) strcat(outstring, olabel);
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if (afound && bfound) strcat(outstring, "X ");
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else if (afound) strcat(outstring, "A ");
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else if (bfound) strcat(outstring, "B ");
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} /* end loop over orbitals */
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** This function is for debugging purposes. It prints the
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** CI space and the associated single-replacement lists.
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** strlist = list of alpha/beta strings
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** num_strings = number of strings in list
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** nirreps = number of irreducible representations in molecular pt grp
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** strtypes = number of possible string types (nirreps * ncodes)
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** nel = number of electrons explicitly included
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** outfile = file to print to
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void print_ci_space(struct stringwr *strlist, int num_strings,
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int nirreps, int strtypes, int nel, FILE *outfile)
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int i, j, strsym, cnt=0 ;
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while (cnt != num_strings) {
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fprintf(outfile, "\nString %4d (", cnt++);
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for (i=0; i<nel; i++)
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fprintf(outfile, "%2d ", (int) (strlist->occs)[i]) ;
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fprintf(outfile, ")\n");
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if (!Parameters.repl_otf) {
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fprintf(outfile, " Links:\n") ;
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for (strsym=0; strsym < strtypes; strsym++) {
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for (j=0; j<strlist->cnt[strsym]; j++) {
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fprintf(outfile, " %3d [%3d] %c (%2d %3d) %d\n",
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strlist->ij[strsym][j],
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strlist->oij[strsym][j],
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(strlist->sgn[strsym][j] == 1) ? '+' : '-',
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strsym, strlist->ridx[strsym][j],
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(int) strlist->sgn[strsym][j]);
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} /* end loop over strsym */
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** orb2lbl(): Function converts an absolute orbital number into a
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** label such as 4A1, 2B2, etc.
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** orbnum = orbital number in CI order (add frozen core!)
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** label = place to put constructed label
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** Needs Global (CalcInfo):
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** orbs_per_irrep = number of orbitals per irrep
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** order = ordering array which maps a CI orbital to a
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** Pitzer orbital (the opposite mapping from the
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** irreps = number of irreducible reps
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** nmo = num of molecular orbitals
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** labels = labels for all the irreps
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** If there are frozen core (FZC) orbitals, they are not included in the
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** CI numbering (unless they're "restricted" or COR orbitals). This
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** is bothersome because some of the arrays constructed in the CI program
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** do start numbering from FZC orbitals. Thus, pass orbnum as the CI
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** orbital PLUS any frozen core orbitals.
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** Updated 8/16/95 by CDS
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** Allow it to handle more complex spaces...don't assume QT orbital order.
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** It was getting labels all mixed up for RAS's.
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void orb2lbl(int orbnum, char *label)
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int ir, i, j, pitzer_orb, rel_orb;
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/* get Pitzer ordering */
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pitzer_orb = CalcInfo.order[orbnum];
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if (pitzer_orb > CalcInfo.nmo) {
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fprintf(outfile, "(orb2lbl): pitzer_orb > nmo!\n");
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for (ir=0,j=0; ir<CalcInfo.nirreps; ir++) {
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if (CalcInfo.orbs_per_irr[ir] == 0) continue;
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if (j + CalcInfo.orbs_per_irr[ir] > pitzer_orb) break;
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else j += CalcInfo.orbs_per_irr[ir];
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rel_orb = pitzer_orb - j;
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fprintf(outfile, "(orb2lbl): rel_orb < 0\n");
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else if (rel_orb > CalcInfo.orbs_per_irr[ir]) {
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fprintf(outfile, "(orb2lbl): rel_orb > orbs_per_irrep[ir]\n");
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sprintf(label, "%d%s", rel_orb+1, CalcInfo.labels[ir]);
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** lbl2orb(): Function converts a label such as 4A1, 2B2, etc., to
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** an absolute orbital number. The reverse of the above function
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** orbnum = orbital number in CI order (add frozen core!)
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** label = place to put constructed label
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** absolute orbital number for the correlated calc (less frozen)
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int lbl2orb(char *orbstring)
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int ir, i, j, pitzer_orb, rel_orb, corr_orb;
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sscanf(orbstring, "%d%s", &rel_orb, orblbl);
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for (i=0,ir=-1; i<CalcInfo.nirreps; i++) {
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t = CalcInfo.labels[i];
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while ((toupper(*s) == toupper(*t)) && (j < strlen(orblbl))) {
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if (j == strlen(orblbl)) {
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fprintf(outfile, "lbl2orb: can't find label %s!\n", orblbl);
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/* get Pitzer ordering */
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for (i=0,pitzer_orb=0; i<ir; i++) {
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pitzer_orb += CalcInfo.orbs_per_irr[i];
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pitzer_orb += rel_orb - 1; /* 1A1 is orbital 0 in A1 stack ... */
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/* get correlated ordering */
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corr_orb = CalcInfo.reorder[pitzer_orb];
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/* probably need to subtract frozen here */
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corr_orb -= CalcInfo.num_fzc_orbs;
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if (corr_orb < 0 || corr_orb > CalcInfo.num_ci_orbs) {
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fprintf(outfile, "lbl2orb: error corr_orb out of bounds, %d\n",
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void eivout_t(double **a, double *b, int m, int n, FILE *out)
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for (i=ii; i <= nn; i++) fprintf(out," %5d",i);
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for (i=0; i < m; i++) {
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fprintf (out,"\n%5d",i+1);
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for (j=ii-1; j < nn; j++) {
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fprintf (out,"%12.7f",a[j][i]);
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for (j=ii-1; j < nn; j++) {
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fprintf(out,"%12.7f",b[j]);
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** PRINT_CIBLK_SUMMARY()
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void print_ciblk_summary(FILE *outfile)
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fprintf(outfile, "\nCI Block Summary:\n");
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for (blk=0; blk<CIblks.num_blocks; blk++) {
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fprintf(outfile,"Block %3d: Alp=%3d, Bet=%3d Size = %4d x %4d = %ld\n",
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blk, CIblks.Ia_code[blk], CIblks.Ib_code[blk],
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CIblks.Ia_size[blk], CIblks.Ib_size[blk],
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(unsigned long) CIblks.Ia_size[blk] *
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(unsigned long) CIblks.Ib_size[blk]);
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** This routine writes out the energies to an ASCII file
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void write_energy(int nroots, double *evals, double offset)
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ffile(&efile,"detci_energies.dat",1);
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for (i=0; i<nroots; i++) {
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fprintf(efile, "%8.6lf ", evals[i]+offset);
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fprintf(efile, "\n");
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}} // namespace psi::detci
added
removed
src/bin/detci/printing.cc
