Searched refs:docc_ (Results 1 – 8 of 8) sorted by relevance
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
H A D | hcorewfn.cc | 51 s.get(docc_); in HCoreWfn() 63 docc_ = new int[nirrep_]; in HCoreWfn() 73 docc_[i]=0; in HCoreWfn() 77 docc_[i] = keyval->intvalue("docc",i); in HCoreWfn() 107 delete[] docc_; in ~HCoreWfn() 116 s.put(docc_,nirrep_); in save_data_state() 157 fill_occ(val, ndocc, docc_, nsocc, socc_); in oso_eigenvectors() 204 for (i=0; i < docc_[iblock]; i++) in density() 206 for ( ; i < docc_[iblock]+socc_[iblock]; i++) in density() 236 if (i < docc_[ir]) in occupation() [all …]
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H A D | eht.cc | 51 s.get(docc_); in ExtendedHuckelWfn() 63 docc_ = new int[nirrep_]; in ExtendedHuckelWfn() 73 docc_[i]=0; in ExtendedHuckelWfn() 77 docc_[i] = keyval->intvalue("docc",i); in ExtendedHuckelWfn() 78 computed_charge -= 2*docc_[i]; in ExtendedHuckelWfn() 107 delete[] docc_; in ~ExtendedHuckelWfn() 116 s.put(docc_,nirrep_); in save_data_state() 213 fill_occ(val, ndocc, docc_, nsocc, socc_); in oso_eigenvectors() 260 for (i=0; i < docc_[iblock]; i++) in density() 294 if (i < docc_[ir]) in occupation() [all …]
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H A D | eht.h | 44 int *docc_; variable
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H A D | obwfn.h | 189 int *docc_; variable
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/psi/ |
H A D | psiwfn.cc | 37 docc_ = read_occ(keyval,"docc",nirrep_); in PsiWavefunction() 185 if (!docc_ || !socc_) { in PsiSCF() 228 if (!docc_ && multp_ != 1) { in PsiCLHF() 249 if (docc_) in write_basic_input() 250 input->write_keyword_array("psi:docc",nirrep_,docc_); in write_basic_input() 277 if ((!docc_ || !socc_) && multp_ == 1) { in PsiHSOSHF() 298 if (docc_) in write_basic_input() 299 input->write_keyword_array("psi:docc",nirrep_,docc_); in write_basic_input() 341 if (docc_) in write_basic_input() 342 input->write_keyword_array("psi:docc",nirrep_,docc_); in write_basic_input()
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H A D | psiwfn.h | 28 int *docc_; variable
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/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/ |
H A D | mpqcin.cc | 46 docc_(0), in MPQCIn() 69 if (docc_.val()) free(docc_.val()); in ~MPQCIn() 292 docc_ = a; in set_docc() 633 if (uscf && (docc_.set() || socc_.set())) { in write_energy_object() 646 write_vector(ostrs, "docc", "docc", docc_, 1); in write_energy_object()
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H A D | mpqcin.h | 52 MPQCInDatum<std::vector<int> *> docc_; variable
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