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/*--------------------------------------------------------
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guess.c: Function that reads the guessing
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parameters from input and then either
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uses them to form an initial guess or
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calculates an initial guess from
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multiplicity and the charge using a
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diagonalization of the core guess.
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---------------------------------------------------------*/
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#include <libipv1/ip_lib.h>
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char *guess_opt,*occ_fix_str;
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ip_cwk_add(":DEFAULT");
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/*--- Set occupations to zero----*/
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for(i=0; i < num_ir; i++){
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scf_info[i].nclosed=0;
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/* ---- Get reference type for comparison for restarting ----*/
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if(inflg == 1) reftmp = chkpt_rd_ref();
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/*---If first calculation either read occupations from DOCC or form an initial guess---*/
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/* check checkpoint flag to see if occupations in ckhpt file should be forced;
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this is needed to override DOCC vectors in finite difference calculations */
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if ( chkpt_rd_override_occ() ) {
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errcod = ip_exist("DOCC",0);
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fprintf(outfile,"\n Using DOCC and SOCC to \n");
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fprintf(outfile," determine occupations\n\n");
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errcod = ip_count("DOCC",&size,0);
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if(errcod == IPE_OK && size != num_ir) {
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fprintf(outfile,"\n DOCC array is the wrong size\n");
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fprintf(outfile," is %d, should be %d\n",size,num_ir);
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exit(PSI_RETURN_FAILURE);
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if(errcod != IPE_OK && !iopen) {
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fprintf(outfile,"\n try adding some electrons buddy!\n");
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fprintf(outfile," need DOCC\n");
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exit(PSI_RETURN_FAILURE);
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errcod = ip_count("SOCC",&size,0);
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if(errcod == IPE_OK && size != num_ir) {
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fprintf(outfile,"\n SOCC array is the wrong size\n");
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fprintf(outfile," is %d, should be %d\n",size,num_ir);
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exit(PSI_RETURN_FAILURE);
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errcod = ip_count("HOCC",&size,0);
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if(errcod == IPE_OK && size != num_ir) {
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fprintf(outfile,"\n HOCC array is the wrong size\n");
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fprintf(outfile," is %d, should be %d\n",size,num_ir);
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exit(PSI_RETURN_FAILURE);
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for (i=0; i < num_ir; i++) {
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errcod = ip_data("DOCC","%d"
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,&scf_info[i].nclosed,1,i);
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if(iopen || uhf) errcod =
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,&scf_info[i].nopen,1,i);
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if(iopen || uhf) errcod =
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,&scf_info[i].nhalf,1,i);
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/* STB (10/29/99) Make sure that DOCC and SOCC have the right
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number of electrons in them */
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for(i = 0;i<num_ir;i++)
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netmp += (2*scf_info[i].nclosed)
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+ scf_info[i].nopen + scf_info[i].nhalf;
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fprintf(outfile,"\n DOCC and SOCC have the wrong number of");
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fprintf(outfile,"\n in them. Should have %d total electrons"
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fprintf(outfile,"\n and there are %d present\n\n\n",netmp);
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exit(PSI_RETURN_FAILURE);
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else if(inflg == 1 && (reftmp == refnum) )
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fprintf(outfile, " Using core guess to determine occupations\n\n");
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/* sort orbitals into two arrays, one with the symmetry label and
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one with the eigenvalues */
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/* calculate the occupations */
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/* STB - 7/10/00 for DFT to ship the eigenvector */
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/* calculate the number of total closed and open shells */
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for(i=0;i<num_ir;i++){
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b_elec += scf_info[i].nclosed;
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spin_info[1].scf_spin[i].nclosed = scf_info[i].nclosed;
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a_elec += scf_info[i].nclosed+scf_info[i].nopen;
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spin_info[0].scf_spin[i].nclosed = scf_info[i].nclosed
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for(i=0; i < num_ir; i++){
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n_closed += scf_info[i].nclosed;
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/* output occupations to outfile */
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/* Setup occupation data for the calculation */
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/* Convert occupation data to symmetry info */
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for(i=0; i < num_ir; i++) {
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if (s->nopen|| s->nhalf) n_open++;
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if (nn = s->num_so) {
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if ( (nn < nc + no + nh)
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= "cscf: invalid number of electrons in irrep %d\n";
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fprintf(stderr,fmt,i);
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fprintf(outfile,fmt,i);
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exit(PSI_RETURN_FAILURE);
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spin_info[0].scf_spin[i].noccup = nc+no;
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spin_info[1].scf_spin[i].noccup = nc;
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fprintf(outfile,"\nCannot use HOCC with UHF\n");
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exit(PSI_RETURN_FAILURE);
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s->fock_eff = (double *) init_array(ioff[nn]);
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s->fock_open = (double *) init_array(ioff[nn]);
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s->pmato = (double *) init_array(ioff[nn]);
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s->dpmato = (double *) init_array(ioff[nn]);
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s->gmato = (double *) init_array(ioff[nn]);
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s->pmat2 = (double *) init_array(ioff[nn]);
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s->pmato2 = (double *) init_array(ioff[nn]);
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for(j=0; j < nc+no; j++)
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spin_info[0].scf_spin[i].occ_num[j] = 1.0;
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spin_info[1].scf_spin[i].occ_num[j] = 1.0;
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for (j=0; j < nc ; j++) {
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for (j=nc; j < nc+no ; j++) {
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if(nh) s->occ_num[nc+no] = nh*0.5;
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optri = n_open*(n_open+1)/2;
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fprintf(outfile,"\nNot an open shell molecule.\n");
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fprintf(outfile,"Re-check opentype!!!!\n\n");
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exit(PSI_RETURN_FAILURE);
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if(iter == 0 || print & 1){
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fprintf(outfile,"\n open-shell energy coeffs\n");
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fprintf(outfile," open shell pair alpha beta\n");}
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optri = (n_open*(n_open+1))/2;
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alpha = (double *) init_array(ioff[optri]);
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beta = (double *) init_array(ioff[optri]);
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"this program cannot handle same symmetry\n");
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fprintf(outfile," tcscf. try SCFX\n");
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exit(PSI_RETURN_FAILURE);
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"this program cannot handle same symmetry\n");
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fprintf(outfile," singlets. try SCFX\n");
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exit(PSI_RETURN_FAILURE);
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for(i=0; i < optri ; i++) {
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for (i=0; i < optri ; i++) {
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errcod = ip_data("ALPHA","%lf",&alpha[i],1,i);
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errcod = ip_data("BETA","%lf",&beta[i],1,i);
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for (i=0; i < optri; i++) {
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if(iter == 0 || print & 1)
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fprintf(outfile," %d %d %f %f\n",mm1,mm2,
added
removed
src/bin/cscf/guess.c
