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\brief Enter brief description of file here
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* Revision 1.6 2004/05/03 04:32:40 crawdad
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* Major mods based on merge with stable psi-3-2-1 release. Note that this
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* version has not been fully tested and some scf-optn test cases do not run
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* correctly beccause of changes in mid-March 2004 to optking.
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/* Revision 1.5.8.1 2004/04/10 19:41:32 crawdad
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/* Fixed the DIIS code for UHF cases. The new version uses the Pulay scheme of
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/* building the error vector in the AO basis as FDS-SDF, followed by xformation
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/* into the orthogonal AO basis. This code converges faster for test cases
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/* like cc8, but fails for linearly dependent basis sets for unknown reasons.
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/* Revision 1.5 2002/04/03 02:06:01 janssen
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/* Finish changes to use new include paths for libraries.
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/* Revision 1.4 2000/12/05 19:40:03 sbrown
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/* Added Unrestricted Kohn-Sham DFT.
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/* Revision 1.3 2000/06/22 22:15:00 evaleev
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/* Modifications for KS DFT. Reading in XC Fock matrices and XC energy in formg_direct need to be uncommented (at present those are not produced by CINTS yet).
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/* Revision 1.2 2000/06/02 13:32:15 kenny
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/* Added dynamic integral accuracy cutoffs for direct scf. Added a few global
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/* variables. Added keyword 'dyn_acc'; true--use dynamic cutoffs. Use of
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/* 'dconv' and 'delta' to keep track of density convergence somewhat awkward,
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/* but avoids problems when accuracy is switched and we have to wipe out density
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/* matrices. Also added error message and exit if direct rohf singlet is
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/* attempted since it doesn't work.
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/* Revision 1.1.1.1 2000/02/04 22:52:33 evaleev
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/* Started PSI 3 repository
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/* Revision 1.2 1999/11/17 19:40:46 evaleev
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/* Made all the adjustments necessary to have direct UHF working. Still doesn't work though..
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/* Revision 1.1 1999/11/02 23:55:56 sbrown
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/* Shawn Brown - (11/2/99) Modified to the code in a few major ways.
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/* 1. Added the capability to do UHF. All of the features available with the
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/* other refrences have been added for UHF.
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/* 2. For UHF, I had to alter the structure of file30. (See cleanup.c for a
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/* map) This entailed adding a pointer array right after the header in the SCF
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/* section of file30 that pointed to all of the data for the SCF caclulation.
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/* Functions were added to libfile30 to account for this and they are
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/* incorporated in this code.
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/* 3. Updated and fixed all of the problems associated with my previous
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/* guessing code. The code no longer uses OPENTYPE to specify the type of
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/* occupation. The keword REFERENCE and MULTP can now be used to indicate any
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/* type of calculation. (e.g. ROHF with MULTP of 1 is an open shell singlet
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/* ROHF calculation) This code was moved to occ_fun.c. The code can also
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/* guess at any multplicity in a highspin case, provided enough electrons.
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/* Revision 1.1.1.1 1999/04/12 16:59:25 evaleev
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/* Added a version of CSCF that can work with CINTS.
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* Revision 1.1 1991/06/15 20:22:21 seidl
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#include <libpsio/psio.h>
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namespace psi { namespace cscf {
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int i,j,k,l,ij,n,m,jj,kk;
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for(m = 0; m < 2; m++){
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for (l=0; l < num_ir ; l++) {
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if (n=scf_info[l].num_so) {
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ndocc = sp->scf_spin[l].noccup;
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for (i=ij=0; i < n ; i++ ) {
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/*--------------------------------------
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-------------------------------------*/
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for (j=0; j <i; j++,ij++) {
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for (k=0; k < ndocc ; k++)
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ptemp += 2.0*sp->scf_spin[l].cmat[i][k]
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*sp->scf_spin[l].cmat[j][k];
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sp->scf_spin[l].dpmat[ij] = ptemp - sp->scf_spin[l].pmat[ij];
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sp->scf_spin[l].pmat[ij] = ptemp;
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/*----------------------------------
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--------------------------------*/
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for (k=0; k < ndocc ; k++) {
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ctmp=sp->scf_spin[l].cmat[i][k];
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sp->scf_spin[l].dpmat[ij] = ptemp - sp->scf_spin[l].pmat[ij];
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sp->scf_spin[l].pmat[ij] = ptemp;
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"\nSpin case %d density matrix for irrep %s",m,scf_info[l].irrep_label);
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print_array(spin_info[m].scf_spin[l].pmat,
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scf_info[l].num_so,outfile);
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for(l=0;l < num_ir; l++){
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if(nn=scf_info[l].num_so) {
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for(ij=0;ij<ioff[nn];ij++) {
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ptemp = spin_info[0].scf_spin[l].pmat[ij] +
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spin_info[1].scf_spin[l].pmat[ij];
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scf_info[l].dpmat[ij] = ptemp - scf_info[l].pmat[ij];
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scf_info[l].pmat[ij] = ptemp;
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/*-----------------------
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Handle direct SCF here
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-----------------------*/
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/*decide what accuracy to request for direct_scf*/
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if((iter<30)&&(tight_ints==0)&&(delta>1.0E-5)) {
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if((tight_ints==0)&&(delta<=1.0E-5)){
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fprintf(outfile," Switching to full integral accuracy\n");
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psio_open(itapDSCF, PSIO_OPEN_NEW);
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psio_write_entry(itapDSCF, "Integrals cutoff", (char *) &eri_cutoff, sizeof(double));
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ntri = nbasis*(nbasis+1)/2;
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dmat = init_array(ntri);
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/*--- Get full dpmata ---*/
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for(i=0;i<num_ir;i++) {
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max = scf_info[i].num_so;
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off = scf_info[i].ideg;
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dmat[ioff[jj]+kk] = spin_info[0].scf_spin[i].pmat[ioff[j]+k];
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spin_info[0].scf_spin[i].dpmat[ioff[j]+k] = 0.0;
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dmat[ioff[jj]+kk] = spin_info[0].scf_spin[i].dpmat[ioff[j]+k];
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psio_write_entry(itapDSCF, "Difference Alpha Density", (char *) dmat, sizeof(double)*ntri);
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/*--- Get full dpmatb ---*/
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for(i=0;i<num_ir;i++) {
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max = scf_info[i].num_so;
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off = scf_info[i].ideg;
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dmat[ioff[jj]+kk] = spin_info[1].scf_spin[i].pmat[ioff[j]+k];
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spin_info[1].scf_spin[i].dpmat[ioff[j]+k] = 0.0;
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dmat[ioff[jj]+kk] = spin_info[1].scf_spin[i].dpmat[ioff[j]+k];
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psio_write_entry(itapDSCF, "Difference Beta Density", (char *) dmat, sizeof(double)*ntri);
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/* ---- Get Occupied Eigenvector matrix for DFT ----*/
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/*------ Get the Alpha Occupied Eigenvector --------*/
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cmat = block_matrix(nbfso,a_elec);
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for(i=l=0;i<num_ir;i++){
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max = spin_info[0].scf_spin[i].nclosed;
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off = scf_info[i].ideg;
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for(k=0;k<scf_info[i].num_mo;k++) {
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cmat[kk][l] = spin_info[0].scf_spin[i].cmat[k][j];
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/*fprintf(outfile,"\na_elec = %d",a_elec);
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fprintf(outfile,"\nAlpha Occupied Eigenvector from CSCF");
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print_mat(cmat,nbfso,a_elec,outfile);*/
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psio_write_entry(itapDSCF, "Number of MOs",
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(char *) &(nmo),sizeof(int));
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psio_write_entry(itapDSCF, "Number of Alpha DOCC",
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(char *) &(a_elec),sizeof(int));
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psio_write_entry(itapDSCF, "Alpha Occupied SCF Eigenvector",
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(char *) &(cmat[0][0]),sizeof(double)*ntri);
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/*fprintf(outfile,"\na_elec = %d",a_elec);*/
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/*------ Get the Alpha Occupied Eigenvector --------*/
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cmat = block_matrix(nbfso,b_elec);
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for(i=l=0;i<num_ir;i++){
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max = spin_info[1].scf_spin[i].nclosed;
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off = scf_info[i].ideg;
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for(k=0;k<scf_info[i].num_mo;k++) {
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cmat[kk][l] = spin_info[1].scf_spin[i].cmat[k][j];
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/*fprintf(outfile,"\nBeta Occupied Eigenvector from CSCF");
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print_mat(cmat,nbfso,b_elec,outfile);*/
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psio_write_entry(itapDSCF, "Number of Beta DOCC",
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(char *) &(b_elec),sizeof(int));
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psio_write_entry(itapDSCF, "Beta Occupied SCF Eigenvector",
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(char *) &(cmat[0][0]),sizeof(double)*ntri);
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/*--- Get full dpmata ---*/
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for(i=0;i<num_ir;i++) {
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max = scf_info[i].num_so;
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off = scf_info[i].ideg;
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dmat[ioff[jj]+kk] = spin_info[0].scf_spin[i].pmat[ioff[j]+k];
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psio_write_entry(itapDSCF, "Total Alpha Density", (char *) dmat, sizeof(double)*ntri);
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/*--- Get full dpmatb ---*/
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for(i=0;i<num_ir;i++) {
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max = scf_info[i].num_so;
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off = scf_info[i].ideg;
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dmat[ioff[jj]+kk] = spin_info[1].scf_spin[i].pmat[ioff[j]+k];
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psio_write_entry(itapDSCF, "Total Beta Density", (char *) dmat, sizeof(double)*ntri);
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psio_close(itapDSCF, 1);
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}} // namespace psi::cscf
added
removed
src/bin/cscf/dmatuhf.cc
