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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 1.5.4.3 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 1.5.4.2 2004/04/09 00:17:37 evaleev
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/* Corrected dimensions of the matrix.
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/* Revision 1.5.4.1 2004/04/07 03:23:32 crawdad
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/* Working to fix UHF-based DIIS.
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/* Revision 1.5 2002/12/06 15:50:32 crawdad
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/* Changed all exit values to PSI_RETURN_SUCCESS or PSI_RETURN_FAILURE as
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/* necessary. This is new for the PSI3 execution driver.
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/* Revision 1.4 2000/12/05 19:40:04 sbrown
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/* Added Unrestricted Kohn-Sham DFT.
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/* Revision 1.3 2000/10/13 19:51:22 evaleev
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/* Cleaned up a lot of stuff in order to get CSCF working with the new "Mo-projection-capable" INPUT.
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/* Revision 1.2 2000/06/22 22:15:02 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 1.1.1.1 2000/02/04 22:52:34 evaleev
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/* Started PSI 3 repository
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/* Revision 1.3 1999/11/17 19:40:47 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 1.2 1999/11/04 19:24:31 localpsi
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/* STB (11/4/99) - Added the orb_mix feature which is equivalent to guess = mix
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/* in G94 and also fixed restarting so that if you have different wavefuntions,
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/* everything works. Also if you specify no DOCC and SOCC and restart, if the
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/* wavefunctions are different, it will guess again.
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/* Revision 1.1 1999/11/02 23:56:00 localpsi
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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 16:59:28 evaleev
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/* Added a version of CSCF that can work with CINTS.
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* Revision 1.5 1998/06/30 14:11:12 sbrown
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* *************************************************************
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* *Program Modification *
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* *Date: June 30, 1998 *
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* *Altered program to make a guess at occupations from the *
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* *diagonalized core hamiltonian matrix. Program can now *
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* *make a guess at the beginning of the calculation or at *
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* *or at every iteration. Use the latter at your own risk. *
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* *See man pages for details on new keywords. *
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* *************************************************************
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* Revision 1.4 1995/07/21 17:37:15 psi
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* Made Jan 1st 1995 cscf the current accepted version of cscf. Some
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* unidentified changes made after that date were causing problems.
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* Revision 1.1 1991/06/15 20:22:40 seidl
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namespace psi { namespace cscf {
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double tol = 1.0e-14;
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scr = block_matrix(nsfmax,nsfmax);
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fock_c = block_matrix(nsfmax,nsfmax);
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fock_ct = block_matrix(nsfmax,nsfmax);
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ctrans = block_matrix(nsfmax,nsfmax);
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for (iter=0; iter < itmax ; ) {
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for(t = 0; t<2 ;t++){
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for(m=0; m < num_ir ; m++) {
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if (nn=scf_info[m].num_so) {
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"\n%s gmat for irrep %s",sp->spinlabel,scf_info[m].irrep_label);
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print_array(sp->scf_spin[m].gmat,nn,outfile);
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"\n%s xcmat for irrep %s",sp->spinlabel,scf_info[m].irrep_label);
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print_array(sp->scf_spin[m].xcmat,nn,outfile);
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for (m=0; m < num_ir ; m++) {
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fprintf(outfile, "Fock matrix in top of uhf_iter:\n");
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print_array(sp->scf_spin[m].fock_pac, nn, outfile);
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/* form fock matrix = h+g */
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add_arr(s->hmat,sp->scf_spin[m].gmat,
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sp->scf_spin[m].fock_pac,ioff[nn]);
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/*----------------------------------------------------
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In KS DFT case, Fock matrix doesn't include Fxc yet
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add them up only after the computation of energy
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----------------------------------------------------*/
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/* now form f = h + g + fxc */
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/* it should be alright to use fock_pac as 2 arguments */
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for(t = 0; t<2 ;t++){
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for (m=0; m < num_ir ; m++) {
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s = &(sp->scf_spin[m]);
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if (nn=scf_info[m].num_so)
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add_arr(s->fock_pac,s->xcmat,s->fock_pac,ioff[nn]);
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fprintf(outfile,"\n%s fock for irrep %s"
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,sp->spinlabel,scf_info[m].irrep_label);
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print_array(sp->scf_spin[m].fock_pac,nn,outfile);
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/* create new fock matrix in fock_pac or fock_eff */
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if(!diisflg) diis_uhf();
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for (m=0; m < num_ir ; m++) {
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fprintf(outfile, "\nuhf_iter Fock matrix irrep %d spin %d iter %d\n", m, t, iter);
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print_array(sp->scf_spin[m].fock_pac, nn, outfile);
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/* transform fock_pac to mo basis */
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tri_to_sq(sp->scf_spin[m].fock_pac,fock_ct,nn);
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/* mxmb(sp->scf_spin[m].cmat,nn,1
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,fock_ct,1,nn,scr,1,nn,nn,nn,nn);
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mxmb(scr,1,nn,sp->scf_spin[m].cmat,1
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,nn,fock_c,1,nn,nn,nn,nn);*/
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mmult(sp->scf_spin[m].cmat,1,fock_ct,0,scr,0,num_mo,nn,nn,0);
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mmult(scr,0,sp->scf_spin[m].cmat,0,fock_c,0,num_mo,nn,num_mo,0);
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fprintf(outfile, "\nMO uhf_iter Fock matrix irrep %d spin %d iter %d\n", m, t, iter);
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print_mat(fock_c, num_mo, num_mo, outfile);
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/* diagonalize fock_c to get ctrans */
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sq_rsp(num_mo,num_mo,fock_c,sp->scf_spin[m].fock_evals
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fprintf(outfile,"\n %s eigenvector for irrep %s\n"
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,sp->spinlabel,s->irrep_label);
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eivout(ctrans,sp->scf_spin[m].fock_evals,num_mo,num_mo,outfile);
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/* mxmb(sp->scf_spin[m].cmat,1,nn,
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ctrans,1,nn,scr,1,nn,nn,nn,nn);*/
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mmult(sp->scf_spin[m].cmat,0,ctrans,0,scr,0,nn,num_mo,num_mo,0);
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fprintf(outfile,"\n %s eigenvector after irrep %s\n",
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sp->spinlabel,s->irrep_label);
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print_mat(scr,nn,num_mo,outfile);
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for (i=0; i < nn; i++)
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for (j=0; j < num_mo; j++)
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sp->scf_spin[m].cmat[i][j] = scr[i][j];
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exit(PSI_RETURN_FAILURE);
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for(j=0; j < 2; j++){
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for(i=0; i < num_ir ; i++) {
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fprintf(outfile,"\northogonalized mos irrep %s\n",
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print_mat(spin_info[j].scf_spin[i].cmat,nn,num_mo,outfile);
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if(mixing && iter ==1)
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/* form new density matrix */
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/* and form new fock matrix */
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}} // namespace psi::cscf
added
removed
src/bin/cscf/uhf_iter.cc
