6
#include <liboptions/liboptions.h>
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#include <libutil/libutil.h>
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void MOInfo::print_model_space()
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fprintf(outfile,"\n");
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fprintf(outfile,"\n Model space");
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fprintf(outfile,"\n ------------------------------------------------------------------------------");
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for(int i=0;i<references.size();i++){
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fprintf(outfile,"\n %2d) ",i);
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references[i].print_occ();
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fprintf(outfile,"\n ==============================================================================");
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void MOInfo::build_model_space()
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/********************************************************
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Generate all the Slater Determinants belonging to the
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model space using the following restrictions:
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-docc are doubly occupied
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-actv are partially occupied
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-the generalized occupied orbital indexing (docc + actv)
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is assumed (see moinfo.cpp)
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********************************************************/
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MOInfo::SlaterDeterminant docc_det;
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/***********************************************
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Generate all combinations of active orbitals
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***********************************************/
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if(options_get_str("CORR_WFN") != "MP2-CCSD"){
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/********************************************************
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Set up the doubly occupied part of all the
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determinants in the model space
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********************************************************/
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for(int h=0;h<nirreps;h++){
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for(int i=0;i<docc[h];i++){
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docc_det.set(index+nmo);
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/********************************************************
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Set up the a vectors containing the active orbitals and
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********************************************************/
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std::vector<int> alpha_active,alpha_active_sym,beta_active,beta_active_sym;
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for(int h=0;h<nirreps;h++){
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for(int i=0;i<actv[h];i++){
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alpha_active.push_back(index);
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alpha_active_sym.push_back(h);
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beta_active.push_back(index + nmo);
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beta_active_sym.push_back(h);
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std::vector<std::vector<int> > alpha_combinations,beta_combinations;
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generate_combinations(nactv,nactive_ael,alpha_combinations);
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generate_combinations(nactv,nactive_bel,beta_combinations);
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if(alpha_combinations.size()==0)
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alpha_combinations.push_back(vector<int>(0));
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if(beta_combinations.size()==0)
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beta_combinations.push_back(vector<int>(0));
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for(int a=0;a<alpha_combinations.size();a++){
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for(int b=0;b<beta_combinations.size();b++){
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int sym = 0; // Symmetry of the determinant
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// Create a copy of the docc_det
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SlaterDeterminant det(docc_det);
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// Fill the alpha active orbitals
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for(int i=0;i<nactive_ael;i++){
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det.set(alpha_active[alpha_combinations[a][i]]);
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sym = sym ^ alpha_active_sym[alpha_combinations[a][i]];
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// Fill the beta active orbitals
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for(int i=0;i<nactive_bel;i++){
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det.set(beta_active[beta_combinations[b][i]]);
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sym = sym ^ beta_active_sym[beta_combinations[b][i]];
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// Test the wfn symmetry
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if(det.is_closed_shell()){
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// Closed-shell determinant
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closed_shell_refs.push_back(references.size());
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unique_refs.push_back(references.size());
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all_refs.push_back(references.size());
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// Open-shell determinant
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int spin_mirror = references.size();
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if(options_get_bool("USE_SPIN_SYMMETRY")){
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// Check if this is a spin-flipped determinant
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for(int ref=0;ref<references.size();ref++){
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if(references[ref].is_spin_flipped(det)){
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unique_open_shell_refs.push_back(references.size());
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unique_refs.push_back(references.size());
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all_refs.push_back(references.size());
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all_refs.push_back(spin_mirror);
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references.push_back(det);
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/********************************************************
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Set up the doubly occupied part of all the
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determinants in the model space
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********************************************************/
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for(int h=0;h<nirreps;h++){
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for(int i=0;i<docc[h] + actv_docc[h];i++){
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docc_det.set(index+nmo);
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index+=actv[h] - actv_docc[h];
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closed_shell_refs.push_back(references.size());
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unique_refs.push_back(references.size());
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all_refs.push_back(references.size());
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references.push_back(docc_det);
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if(references.size() == 0){
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fprintf(outfile,"\n\n MOInfo found no reference in the model space");
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fprintf(outfile,"\n Please check the following:");
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fprintf(outfile,"\n 1) Definition of FOCC, DOCC, ACTV, and FVIR");
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fprintf(outfile,"\n 2) Symmetry of the wavefunction");
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fprintf(outfile,"\n 3) Charge and multiplicity");
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fprintf(outfile,"\n\n PSIMRCC will end the computation.\n");
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exit(PSI_RETURN_FAILURE);
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\fn MOInfo::make_internal_excitations()
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void MOInfo::make_internal_excitations()
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/****************************************
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Build the mappings between references
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|m> = (+/-) ... b+ j a+ i |n>
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****************************************/
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for(int m=0;m<references.size();m++){
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vector<vector<pair<int,int> > > alpha_internals_ref_m;
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vector<vector<pair<int,int> > > beta_internals_ref_m;
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vector<double> sign_internals_ref_m;
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// fprintf(outfile,"\n\n\tReference ");
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// references[m].print_occ();
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// fprintf(outfile," gives:");
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for(int n=0;n<references.size();n++){
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std::vector<pair<int,int> > alpha_operators;
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std::vector<pair<int,int> > beta_operators;
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references[m].get_internal_excitations(references[n],sign,alpha_operators,beta_operators);
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alpha_internals_ref_m.push_back(alpha_operators);
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beta_internals_ref_m.push_back(beta_operators);
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sign_internals_ref_m.push_back(sign);
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// fprintf(outfile,"\n\t ");
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// references[n].print_occ();
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// fprintf(outfile," = %s{",sign > 0.0 ? "+" : (sign == 0.0 ? "0" : "-"));
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// for(int i = 0; i<beta_operators.size();i++)
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// fprintf(outfile," %db+ %db-",beta_operators[i].second,beta_operators[i].first);
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// for(int i = 0; i<alpha_operators.size();i++)
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// fprintf(outfile," %da+ %da-",alpha_operators[i].second,alpha_operators[i].first);
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// fprintf(outfile," }");
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// references[m].print_occ();
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alpha_internal_excitations.push_back(alpha_internals_ref_m);
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beta_internal_excitations.push_back(beta_internals_ref_m);
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sign_internal_excitations.push_back(sign_internals_ref_m);
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vector<int> MOInfo::get_aocc(string str,int i)
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int i_ref = get_ref_number(str,i);
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return(references[i_ref].get_aocc());
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vector<int> MOInfo::get_bocc(std::string str,int i)
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int i_ref = get_ref_number(str,i);
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return(references[i_ref].get_bocc());
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vector<int> MOInfo::get_avir(std::string str,int i)
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int i_ref = get_ref_number(str,i);
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return(references[i_ref].get_avir());
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vector<int> MOInfo::get_bvir(std::string str,int i)
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int i_ref = get_ref_number(str,i);
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return(references[i_ref].get_bvir());
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vector<int> MOInfo::get_aocc(int i)
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return(references[i].get_aocc());
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vector<int> MOInfo::get_bocc(int i)
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return(references[i].get_bocc());
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vector<int> MOInfo::get_auoc(int i)
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return(references[i].get_avir());
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vector<int> MOInfo::get_buoc(int i)
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return(references[i].get_bvir());
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vector<pair<int,int> > MOInfo::get_alpha_internal_excitation(int i,int j)
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return(alpha_internal_excitations[i][j]);
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vector<pair<int,int> > MOInfo::get_beta_internal_excitation(int i,int j)
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return(beta_internal_excitations[i][j]);
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double MOInfo::get_sign_internal_excitation(int i,int j)
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return(sign_internal_excitations[i][j]);
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\fn MOInfo::get_ref_number(string str, int n)
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int MOInfo::get_ref_number(string str, int n)
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return(unique_refs[n]);
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return(closed_shell_refs[n]);
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return(unique_open_shell_refs[n]);
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print_error("MOInfo::get_ref_number(string str, int n) undefined space", __FILE__,__LINE__);
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\fn MOInfo::get_ref_size(string str)
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int MOInfo::get_ref_size(string str)
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return(all_refs.size());
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return(unique_refs.size());
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return(closed_shell_refs.size());
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return(unique_open_shell_refs.size());
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print_error("MOInfo::get_ref_size(string str) undefined space", __FILE__,__LINE__);
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vector<string> MOInfo::get_matrix_names(std::string str)
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vector<string> names;
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if(str.find("{a}")!=string::npos){
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for(int n=0;n<all_refs.size();n++)
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names.push_back(find_and_replace(str,"{a}","{" + to_string(all_refs[n]) +"}"));
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}else if(str.find("{u}")!=string::npos){
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for(int n=0;n<unique_refs.size();n++)
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names.push_back(find_and_replace(str,"{u}","{" + to_string(unique_refs[n]) +"}"));
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}else if(str.find("{c}")!=string::npos){
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for(int n=0;n<closed_shell_refs.size();n++)
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names.push_back(find_and_replace(str,"{c}","{" + to_string(closed_shell_refs[n]) +"}"));
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}else if(str.find("{o}")!=string::npos){
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for(int n=0;n<unique_open_shell_refs.size();n++)
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names.push_back(find_and_replace(str,"{o}","{" + to_string(unique_open_shell_refs[n]) +"}"));
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names.push_back(str);
b'\\ No newline at end of file'
added
removed
.pc/08_525758_ftbfs_with_gcc44.patch/src/lib/libmoinfo/moinfo_model_space.cc
