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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/mcscf/scf_energy.cc
 
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#include <iostream>
 
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#include <cmath>
 
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#include <libmoinfo/libmoinfo.h>
 
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#include <libciomr/libciomr.h>
 
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#include "scf.h"
 
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#include "memory_manager.h"
 
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#include "sblock_matrix.h"
 
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extern FILE* outfile;
 
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namespace psi{ namespace mcscf{
 
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double SCF::energy(int cycle,double old_energy)
 
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{
 
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  double electronic_energy = 0.0;
 
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  T  = H;
 
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  T += Fc;
 
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  electronic_energy += dot(Dc,T);
 
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  if(reference == rohf){
 
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    T  = H;
 
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    T.scale(0.5);
 
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    T += Fo;
 
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    electronic_energy += dot(Do,T);
 
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  }
 
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  total_energy = electronic_energy + moinfo_scf->get_nuclear_energy();
 
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  if(reference == tcscf){
 
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//     SBlockMatrix Dtc_sum("Dtc sum",nirreps,sopi,sopi);
 
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// 
 
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//     // Compute diagonal elements of H
 
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//     for(int I = 0 ; I < nci; ++I){
 
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//       Dtc_sum  = Dc;
 
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//       Dtc_sum += Dtc[I];
 
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//       construct_G(Dtc_sum,G,"PK");
 
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//       T  = H;
 
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//       T.scale(2.0);
 
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//       T += G;
 
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//       H_tcscf[I][I] = dot(Dtc_sum,T) + moinfo_scf->get_nuclear_energy();
 
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//     }
 
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// 
 
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//     // Compute off-diagonal elements of H
 
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//     for(int I = 0 ; I < nci; ++I){
 
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//       for(int J = I + 1; J < nci; ++J){
 
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//         construct_G(Dtc[I],G,"K");
 
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//         H_tcscf[I][J] = H_tcscf[J][I] = - dot(Dtc[J],G);
 
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//       }
 
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//     }
 
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//     fprintf(outfile,"\n  Hamiltonian");
 
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//     for(int I = 0 ; I < nci; ++I){
 
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//       fprintf(outfile,"\n    ");
 
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//       for(int J = 0 ; J < nci; ++J)
 
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//         fprintf(outfile," %11.8f ",H_tcscf[I][J]);
 
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//     }
 
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    // Compute the CI gradient
 
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    norm_ci_grad = 0.0;
 
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    for(int I = 0 ; I < nci; ++I){
 
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      ci_grad[I] = 0.0;
 
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      for(int J = 0; J < nci; ++J){
 
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        ci_grad[I] += H_tcscf[I][J] * ci[J];
 
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      }
 
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      ci_grad[I] -= old_energy * ci[I];
 
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      norm_ci_grad += fabs(ci_grad[I]);
 
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    }
 
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    double*  eigenvalues;
 
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    double** eigenvectors;
 
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    allocate1(double,eigenvalues,nci);
 
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    allocate2(double,eigenvectors,nci,nci);
 
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    sq_rsp(nci,nci,H_tcscf,eigenvalues,1,eigenvectors,1.0e-14);
 
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    total_energy = eigenvalues[root];
 
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    for(int I = 0 ; I < nci; ++I)
 
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      ci[I] = eigenvectors[I][root]; 
 
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    release1(eigenvalues);
 
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    release2(eigenvectors);
 
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  }
 
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  fprintf(outfile,"\n  @SCF %4d  %20.12f  %20.12f",cycle,total_energy,total_energy-old_energy);
 
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  if(reference == tcscf){
 
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    fprintf(outfile,"\n    ci      = [");
 
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    for(int I = 0 ; I < nci; ++I)
 
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      fprintf(outfile,"%11.8f%s",ci[I], I != nci -1 ? "," : "");
 
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    fprintf(outfile,"]");
 
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    fprintf(outfile,"\n    ci_grad = [");
 
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    for(int I = 0 ; I < nci; ++I)
 
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      fprintf(outfile,"%11.8f%s",ci_grad[I], I != nci -1 ? "," : "");
 
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    fprintf(outfile,"]");
 
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  }
 
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  fflush(outfile);
 
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  return(total_energy); 
 
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}
 
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}} /* End Namespaces */
 
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