detci: The Determinant CI code

Files
file	b2brepl.cc
	Contains code to do block-to-block single replacement lists.
file	calc_d.cc
	Enter brief description of file here.
file	calc_hd_block.cc
	Enter brief description of file here.
file	calc_pt_block.cc
	Enter brief description of file here.
file	detci/check_energy.cc
	Check the SCF energy.
file	ci_tol.h
	Enter brief description of file here.
file	civect.cc
	Code for the CI vector class.
file	civect.h
	Enter brief description of file here.
file	compute_cc.cc
	Arbitrary-order coupled-cluster code.
file	detci.cc
	Determinant-based CI program.
file	form_ov.cc
	Form OV arrays of Bendazzoli and Evangelisti, JCP 98, 3141 (1993).
file	detci/get_mo_info.cc
	Enter brief description of file here.
file	detci/globals.h
	Enter brief description of file here.
file	graphset.cc
	Routines needed to maintain the GraphSet Object.
file	h0block.cc
	Some code associated with the H0block structure, which does the preconditioning for the Olsen/Davidson procedure.
file	import_vector.cc
	Enter brief description of file here.
file	detci/ints.cc
	Enter brief description of file here.
file	detci/misc.cc
	Enter brief description of file here.
file	mitrush_iter.cc
	Mitrushenkov iterative scheme for RAS CI's.
file	mpn.cc
	Enter brief description of file here.
file	odometer.cc
	Enter brief description of file here.
file	odometer.h
	Enter brief description of file here.
file	og_addr.cc
	Enter brief description of file here.
file	olsengraph.cc
	Enter brief description of file here.
file	olsenupdt.cc
	Enter brief description of file here.
file	detci/opdm.cc
	Enter brief description of file here.
file	detci/params.cc
	Enter brief description of file here.
file	printing.cc
	Enter brief description of file here.
file	s1.cc
	Enter brief description of file here.
file	s1v.cc
	Enter brief description of file here.
file	s2.cc
	Enter brief description of file here.
file	s2v.cc
	Enter brief description of file here.
file	s3.cc
	Enter brief description of file here.
file	s3_block_bz.cc
	Enter brief description of file here.
file	s3v.cc
	Enter brief description of file here.
file	sem.cc
	Enter brief description of file here.
file	sem_test.cc
	Enter brief description of file here.
file	set_ciblks.cc
	Enter brief description of file here.
file	shift.cc
	Shifts SCF eigenvalues corresponding to SOCC orbitals for ZAPTn.
file	sigma.cc
	Routines to compute sigma = H * c.
file	slater.cc
	Some of the Slater determinant routines.
file	slaterd.cc
	Enter brief description of file here.
file	slaterd.h
	Enter brief description of file here.
file	ssq.cc
	Compute expectation value of S^2.
file	stringlist.cc
	Code to form the CI space as strings with all single replacements.
file	structs.h
	Enter brief description of file here.
file	time.cc
	DETCI-specific timing routines.
file	tpdm.cc
	Compute the two-particle density matrix (TPDM).
file	tpool.cc
	Thread pools.
file	tpool.h
	Enter brief description of file here.
file	vector.cc
	Contains C code for vector operations.
Functions
double	psi::detci::check_energy (double *H, double *twoel_ints, int *docc, int *frozen_docc, int fzc_flag, double escf, double enuc, double efzc, int nirreps, int *reorder, int *opi, int print_lvl, FILE *outfile)
void	psi::detci::scf_energy (double *H, double *TE, double *energy_1, double *energy_2, double *energy_e, int *docc, int *frozen_docc, int fzc_flag, int nirreps, int *reorder, int *opi)
void	psi::detci::s1_block_fci (struct stringwr **alplist, struct stringwr **betlist, double **C, double **S, double *oei, double *tei, double *F, int nlists, int nas, int nbs, int sbc, int cbc, int cnbs)

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Detailed Description

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Function Documentation

double psi::detci::check_energy	(	double *	H,
		double *	twoel_ints,
		int *	docc,
		int *	frozen_docc,
		int	fzc_flag,
		double	escf,
		double	enuc,
		double	efzc,
		int	nirreps,
		int *	reorder,
		int *	opi,
		int	print_lvl,
		FILE *	outfile
	)

check_energy(): check the SCF energy by calculating it from the two-electr. integrals in the MO basis

Parameters:

	H	= lwr tri of one-electron integrals matrix (MO basis)
	twoel_ints	= two electron integrals (lexically indexed, MO basis)
	nocc	= num occupied orbitals (assume closed shell case) and exclude frozen core
	escf	= scf energy to compare to
	enuc	= nuclear repulsion energy
	efzc	= frozen core energy
	nirreps	= number of irreps
	reorder	= reordering array for Pitzer->CI ordering
	opi	= orbs per irrep in Pitzer ordering
	outfile	= file to write output to

Returns: the computed SCF energy

Definition at line 38 of file detci/check_energy.cc.

References psi::detci::scf_energy().

{
   double energy_1 ;     /* one-electron energy */
   double energy_2 ;     /* two-electron energy */
   double energy_e ;     /* total electronic energy */

   scf_energy(H, twoel_ints, &energy_1, &energy_2, &energy_e, docc,
      frozen_docc, fzc_flag, nirreps, reorder, opi);

   if (print_lvl) {
     fprintf(outfile,"\nCheck SCF Energy from 1- and 2-electron integrals\n\n");
     fprintf(outfile,"SCF Energy (ref):          %16.10lf\n", escf) ;
     fprintf(outfile,"Nuclear repulsion energy:  %16.10lf\n", enuc) ;
     fprintf(outfile,"One-electron energy:       %16.10lf\n", energy_1) ;
     fprintf(outfile,"Two-electron energy:       %16.10lf\n", energy_2) ;
     fprintf(outfile,"Frozen core energy:        %16.10lf\n", efzc) ;
     fprintf(outfile,"Total electronic energy:   %16.10lf\n", energy_e+efzc) ;
     fprintf(outfile,"Total SCF energy:          %16.10lf\n", enuc + 
        energy_e + efzc) ;
    
     if (fabs(enuc + efzc + energy_e - escf) > 0.00000001) {
        fprintf(outfile, 
           "\n*** Calculated Energy Differs from SCF Energy in CHKPT ! ***\n") ;
        }
   }

   return(enuc+efzc+energy_e); 
}   

void psi::detci::s1_block_fci	(	struct stringwr **	alplist,
		struct stringwr **	betlist,
		double **	C,
		double **	S,
		double *	oei,
		double *	tei,
		double *	F,
		int	nlists,
		int	nas,
		int	nbs,
		int	Ib_list,
		int	Jb_list,
		int	Jb_list_nbs
	)

S1_BLOCK_FCI():

Calculate the sigma_1 vector as described by equation (20) of RAS Paper (Olsen, Roos, Jorgensen, Aa. Jensen JCP 1988)

This sigma1 routine is for Full CI's only. currently assumes that (ij|ij)'s have not been halved!!

David Sherrill, 21 June 1995 Based on previous code by David Sherrill, 1994

Updated 3/27/94 to include g matrix for RAS Modified 4/8/94 to make C and s one-dimensional Modified 4/10/94 to make FCI-only (for now) and use new string structs Modified 6/21/95 for use in new RAS program

Definition at line 56 of file s1.cc.

References zero_arr().

{
   struct stringwr *Ib, *Kb;
   unsigned int Ia_idx, Ib_idx, Kb_idx, Jb_idx;
   unsigned int Ibcnt, Kbcnt, Kb_list, Ib_ex, Kb_ex;
   unsigned int *Ibridx, *Kbridx;
   int nirreps, *Ibij, *Kbij;
   signed char *Ibsgn, *Kbsgn;
   int ij,kl,ijkl;
   double Kb_sgn, Jb_sgn;
   double tval;

   nirreps = CalcInfo.nirreps;

   /* loop over I_b */
   for (Ib=betlist[Ib_list], Ib_idx=0; Ib_idx < nbs; Ib_idx++, Ib++) {
      zero_arr(F, Jb_list_nbs);

      /* loop over excitations E^b_{kl} from |B(I_b)> */
      for (Kb_list=0; Kb_list < nlists; Kb_list++) {
         Ibcnt = Ib->cnt[Kb_list];
         Ibridx = Ib->ridx[Kb_list];
         Ibsgn = Ib->sgn[Kb_list];
         Ibij = Ib->ij[Kb_list];
         for (Ib_ex=0; Ib_ex < Ibcnt; Ib_ex++) {
            kl = *Ibij++;
            Kb_idx = *Ibridx++;
            Kb_sgn = (double) *Ibsgn++;

            /* B(K_b) = sgn(kl) * E^b_{kl} |B(I_b)> */
            Kb = betlist[Kb_list] + Kb_idx;
            if (Kb_list == Jb_list) F[Kb_idx] += Kb_sgn * oei[kl];

            /* loop over excitations E^b_{ij} from |B(K_b)> */
            /* Jb_list pre-determined because of C blocking */
            Kbcnt = Kb->cnt[Jb_list];
            Kbridx = Kb->ridx[Jb_list];
            Kbsgn = Kb->sgn[Jb_list];
            Kbij = Kb->ij[Jb_list];
            for (Kb_ex=0; Kb_ex < Kbcnt; Kb_ex++) {
               Jb_idx = *Kbridx++;
               Jb_sgn = (double) *Kbsgn++;
               ij = *Kbij++;
               ijkl = ioff[MAX0(ij,kl)] + MIN0(ij,kl) ;
               F[Jb_idx] += 0.5 * Kb_sgn * Jb_sgn * tei[ijkl] ;
               }
            } /* end loop over Ib excitations */
         } /* end loop over Kb_list */

      
      for (Ia_idx=0; Ia_idx < nas; Ia_idx++) {
         tval = 0.0;
         for (Jb_idx=0; Jb_idx < Jb_list_nbs; Jb_idx++) {
            tval += C[Ia_idx][Jb_idx] * F[Jb_idx];
            }
         S[Ia_idx][Ib_idx] += tval;
         }
      } /* end loop over Ib */

}

void psi::detci::scf_energy	(	double *	H,
		double *	TE,
		double *	energy_1,
		double *	energy_2,
		double *	energy_e,
		int *	docc,
		int *	frozen_docc,
		int	fzc_flag,
		int	nirreps,
		int *	reorder,
		int *	opi
	)

scf_energy(): Function calculates the SCF energy from the one- and two-electron integrals in MO form (closed-shell case).

David Sherrill, Sept 1993

Parameters:

	H	= Matrix of one-electron integrals in MO basis (lwr triangle)
	TE	= Two-electron integrals in MO basis, stored in ijkl-indexed array
	energy_1	= pointer to hold one-electron energy
	energy_2	= pointer to hold two-electron energy
	energy_e	= pointer to hold total electronic energy (sum of two terms above)
	docc	= array of doubly-occupied orbitals per irrep
	frozen_docc	= array of frozen doubly-occupied orbitals per irrep
	fzc_flag	= remove explicit consideration of frozen core orbitals ?
	nirreps	= number of irreps
	reorder	= reordering array Pitzer->CI order
	opi	= orbitals per irrep

Returns: none

Definition at line 95 of file detci/check_energy.cc.

Referenced by psi::detci::check_energy().

{
   int irrep, irrep2, d, d2, offset, offset2, ndoc, ndoc2, nfzc, nfzc2, totfzc;
   int i, j;
   int ii, jj, iijj, ij, ijij, iiii;

   *energy_1 = *energy_2 = *energy_e = 0.0;

   totfzc=0;
   if (fzc_flag) {
     for (irrep=0; irrep<nirreps; irrep++) {
       totfzc += frozen_docc[irrep];
     }
   }

   for (irrep=0,offset=0; irrep<nirreps; irrep++) {
     if (irrep>0) offset += opi[irrep-1];
     ndoc = docc[irrep];
     if (fzc_flag) {
       nfzc = frozen_docc[irrep];
       ndoc -= nfzc;
     }
     else nfzc=0;
     for (d=offset+nfzc; d<ndoc+offset+nfzc; d++) {
       i = reorder[d]-totfzc;
       ii = ioff[i] + i;
       iiii = ioff[ii] + ii;
       *energy_1 += 2.0 * H[ii];
       *energy_2 += TE[iiii];
       
       for (irrep2=0,offset2=0; irrep2<=irrep; irrep2++) {
         if (irrep2>0) offset2 += opi[irrep2-1];
         ndoc2 = docc[irrep2];
         if (fzc_flag) {
           nfzc2 = frozen_docc[irrep2];
           ndoc2 -= nfzc2;
         }
         else nfzc2=0;
         
         for (d2=offset2+nfzc2; d2<ndoc2+offset2+nfzc2 && d2<d; d2++) {
           j = reorder[d2]-totfzc;
           jj = ioff[j] + j;
           iijj = INDEX(ii,jj);
           ij = INDEX(i,j);
           ijij = ioff[ij] + ij;
           *energy_2 += 4.0 * TE[iijj] - 2.0 * TE[ijij];
         }
       }
     }
   }
   
   *energy_e = *energy_1 + *energy_2;
}

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