cscf: Hartree-Fock Self-Consistent-Field Module

Files
file	check_rot.cc
	Check MO rotation to make sure C cols haven't swapped.
file	cscf/cleanup.cc
	Enter brief description of file here.
file	cmatsplit.cc
	Enter brief description of file here.
file	common.h
	Enter brief description of file here.
file	cscf.cc
	Enter brief description of file here.
file	dft_inputs.cc
	Enter brief description of file here.
file	cscf/diis.cc
	Enter brief description of file here.
file	diis2_uhf.cc
	Enter brief description of file here.
file	dmat.cc
	Enter brief description of file here.
file	dmat_2.cc
	Enter brief description of file here.
file	dmatuhf.cc
	Enter brief description of file here.
file	ecalc.cc
	Enter brief description of file here.
file	errchk.cc
	Enter brief description of file here.
file	findit.cc
	Enter brief description of file here.
file	findit_uhf.cc
	Enter brief description of file here.
file	form_vec.cc
	Enter brief description of file here.
file	formg2.cc
	Enter brief description of file here.
file	formg_direct.cc
	Enter brief description of file here.
file	formgc.cc
	Enter brief description of file here.
file	formgo.cc
	Enter brief description of file here.
file	cscf/gprgid.cc
	Enter brief description of file here.
file	guess.cc
	Enter brief description of file here.
file	cscf/includes.h
	Enter brief description of file here.
file	init_scf.cc
	Enter brief description of file here.
file	init_uhf.cc
	Enter brief description of file here.
file	occ_fun.cc
	Enter brief description of file here.
file	orb_mix.cc
	Enter brief description of file here.
file	packit_c.cc
	Enter brief description of file here.
file	packit_o.cc
	Enter brief description of file here.
file	phases.cc
	Enter brief description of file here.
file	bin/cscf/rdone.cc
	Enter brief description of file here.
file	bin/cscf/rdtwo.cc
	Enter brief description of file here.
file	rotate_vector.cc
	Enter brief description of file here.
file	scf_input.cc
	Enter brief description of file here.
file	scf_iter.cc
	Enter brief description of file here.
file	scf_iter_2.cc
	Enter brief description of file here.
file	schmit.cc
	Enter brief description of file here.
file	schmit_uhf.cc
	Enter brief description of file here.
file	sdot.cc
	Enter brief description of file here.
file	shalf.cc
	Enter brief description of file here.
file	sortev.cc
	Enter brief description of file here.
file	uhf_iter.cc
	Enter brief description of file here.
Functions
void	psi::cscf::check_rot (int nn, int num_mo, double **cold, double **cnew, double *smat_pac, double *fock_evals, int irrep)
void	psi::cscf::swap_vectors (double **c, int nn, int j, int i)

---

Detailed Description

---

Function Documentation

void psi::cscf::check_rot	(	int	nn,
		int	num_mo,
		double **	cold,
		double **	cnew,
		double *	smat_pac,
		double *	fock_evals,
		int	irrep
	)

check_rot(): Check if a rotation has swapped columns of C

Parameters:

	nn	= number of SO's in an irrep
	num_mo	= number of MO's in an irrep
	cold	= old C matrix
	cnew	= new C matrix
	smat_pac	= S matrix, packed lower triangular
	fock_evals	= Fock matrix eigenvalues
	irrep	= which irrep we're working on (starts from zero)

Returns: none

Definition at line 40 of file check_rot.cc.

References free_matrix(), init_matrix(), mmult(), psi::cscf::swap_vectors(), and tri_to_sq().

{
  int i,j,jmaxcoeff,swapped;
  double maxcoeff=0.0, tval;
  double **smat;
  double **tmp1, **tmp2;
  static int printed=0;
  int count=0;

  smat = init_matrix(nn,nn);
  tmp1 = init_matrix(nn,nn);
  tmp2 = init_matrix(nn,nn);

  tri_to_sq(smat_pac,smat,nn);

  do {
      swapped = 0;
/*      mxmb(cnew,nn,1,smat,1,nn,tmp1,1,nn,nn,nn,nn);
      mxmb(tmp1,1,nn,cold,1,nn,tmp2,1,nn,nn,nn,nn);*/
      mmult(cnew,1,smat,0,tmp1,0,num_mo,nn,nn,0);
      mmult(tmp1,0,cold,0,tmp2,0,num_mo,nn,num_mo,0);

/*       fprintf(outfile, "C_New Matrix:\n");
         print_mat(cnew,nn,nn,outfile);
         fprintf(outfile, "C_New * S * C_old:\n");
         print_mat(tmp2,nn,nn,outfile); */
         

      for(i=0; i < num_mo; i++) {
        maxcoeff = 0.0;
        for(j=0; j < num_mo; j++) {
          if(fabs(tmp2[j][i]) > maxcoeff) { 
            maxcoeff = fabs(tmp2[j][i]);
            jmaxcoeff = j;
          }
        }
        if (maxcoeff < 0.75) {
           fprintf(outfile, "\n   Warning!  Diagonality check C'SC gives ");
           fprintf(outfile, "a maximum element of\n   %lf for (%d,%d)\n",
                   maxcoeff, jmaxcoeff+1, i+1);
           fprintf(outfile, "   Won't perform MO swapping for this column\n");
           }
        else if (jmaxcoeff != i) {
            swap_vectors(cnew,nn,jmaxcoeff,i);
            tval = fock_evals[jmaxcoeff];
            fock_evals[jmaxcoeff] = fock_evals[i];
            fock_evals[i] = tval;
            swapped = 1;  count++;
            if (!printed) {
               fprintf(outfile, 
                  "\n   Warning!  MO rotation swapped columns of C matrix\n");
               printed = 1;
               }
            fprintf(outfile, 
               "   Swapping back columns %d and %d for irrep %d\n",
               jmaxcoeff+1,i+1,irrep+1);
            break;
         }
      }
  } while(swapped && count < 50);

  if (count == 50) {
     fprintf(outfile, "(check_rot): This is bad.  Tried 50 swaps for ");
     fprintf(outfile, "irrep %d!\n", irrep+1);
     fprintf(outfile, "   You may want to set check_rot = false\n");
     }

  free_matrix(smat,nn);
  free_matrix(tmp1,nn);
  free_matrix(tmp2,nn);
  
  /*  
  fprintf(outfile, "C_New Matrix(after phase change):\n");
  print_mat(cnew,nn,nn,outfile); 
  */
}

void psi::cscf::swap_vectors	(	double **	c,
		int	nn,
		int	j,
		int	i
	)

swap_vectors(): Swap two vectors of an SCF coefficient matrix

Parameters:

	C	= SCF coefficient matrix
	nn	= number of rows in C matrix (number of SO's in that irrep)
	j	= one of the columns to swap
	i	= the other column to swap

Returns: none

Definition at line 130 of file check_rot.cc.

Referenced by psi::cscf::check_rot().

{
  int k;
  double tmp;

  for(k=0; k < nn; k++)  {
      tmp = c[k][j];
      c[k][j] = c[k][i];
      c[k][i] = tmp;
    }
}

---