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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 Dhcorewfn.cc51 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 …]
H A Deht.cc51 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 …]
H A Deht.h44 int *docc_; variable
H A Dobwfn.h189 int *docc_; variable
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/psi/
H A Dpsiwfn.cc37 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()
H A Dpsiwfn.h28 int *docc_; variable
/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/
H A Dmpqcin.cc46 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()
H A Dmpqcin.h52 MPQCInDatum<std::vector<int> *> docc_; variable