| /dports/science/bagel/bagel-1.2.2/src/util/math/ |
| H A D | davidson.h | 67 std::shared_ptr<MatType> eig_; variable
139 eig_->diagonalize(vec_); in compute()
140 eig_ = std::make_shared<MatType>(*ovlp_scr * eig_->slice(0,nstate_)); in compute()
141 eig_->synchronize(); in compute()
150 auto trans = eig_->resize(eig_->ndim(), eig_->ndim()); in compute()
151 for (int i = nstate_; i != eig_->ndim(); ++i) in compute()
156 eig_->zero(); in compute()
158 eig_->element(i, i) = 1.0; in compute()
209 if (std::abs(eig_->element(k++,i)) > 1.0e-16) in residual()
214 if (std::abs(eig_->element(k++,i)) > 1.0e-16) in residual()
[all …]
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| H A D | aughess.h | 53 VectorB eig_; variable
120 mat_(std::make_shared<Matrix>(ndim+1,ndim+1)), prod_(ndim), vec_(ndim), eig_(ndim) { in AugHess()
153 scr.diagonalize(eig_); in compute_residual()
175 out->ax_plus_y(-vec_(cnt)*lambda*eig_(ivec), *i); in compute_residual()
178 return std::make_tuple(out, lambda, eig_(ivec), stepsize); in compute_residual()
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | SlaterDet.h | 43 std::vector<double> eig_; variable
61 const std::vector<double>& eig(void) const { return eig_; } in eig()
81 double eig(int i) const { return eig_[i]; }; in eig()
82 const double* eig_ptr(void) const { return &eig_[0]; } in eig_ptr()
83 const double* eig_ptr(int i) const { return &eig_[i]; } in eig_ptr()
91 { assert(eig_.size()==eig.size()); eig_ = eig; } in set_eig()
93 { assert(eig_.size()==eig.size()); in set_eig()
95 eig_[i] = eig[i]; in set_eig()
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| H A D | SlaterDet.cpp | 82 eig_.resize(nst,0.0); in resize()
1202 assert (eig_.size() == c_.n()); in update_occ()
1205 for ( int n = 0; n < eig_.size(); n++ ) in update_occ()
1207 occ_[n] = 2.0 * fermi(eig_[n],mu,temp); in update_occ()
1212 for ( int n = 0; n < eig_.size(); n++ ) in update_occ()
1214 occ_[n] = fermi(eig_[n],mu,temp); in update_occ()
1361 eig_ = rhs.eig_; in operator =()
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| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | cphf.cc | 33 : grad_(grad), eig_(eig), halfjj_(h), ref_(r), geom_(r->geom()) { in CPHF()
52 t->element(a,i) = grad_->element(a,i) / (eig_(a)-eig_(i)); in solve()
64 (*sigma)(a,i) = (eig_(a)-eig_(i)) * t->element(a,i); in solve()
89 t->element(a,i) /= (eig_(a)-eig_(i)); in solve()
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| H A D | cphf.h | 36 VectorB eig_; variable
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| /dports/science/bagel/bagel-1.2.2/src/response/ |
| H A D | cis.cc | 35 thresh_(idata->get<double>("thresh", 1.0e-6)), eig_(nocc_+nvirt_) { in CIS()
48 fock->diagonalize(eig_); in CIS()
64 ebj(j, i) = eig_[nocc_+j] - eig_[i]; in compute()
93 (*tmp)(j, i) *= eig_[nocc_+j] - eig_[i]; in compute()
119 residual[ist]->element(j, i) /= (eig_[nocc_+j] - eig_[i] - energy_[ist]); in compute()
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| H A D | cis.h | 43 VectorB eig_; variable
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| /dports/science/bagel/bagel-1.2.2/src/util/io/ |
| H A D | dfpcmo.cc | 33 : coeff_(c), eig_(e), energy_(en), nesol_(ne), npsol_(np), nbasis_(nb) { in DFPCMO()
57 for (size_t i = 0; i < eig_->size(); i += 6) { in print()
58 for (size_t j = 0; j != min(6ul, eig_->size()-i); ++j) in print()
59 ss << setw(22) << (*eig_)[i+j]; in print()
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| H A D | dfpcmo.h | 34 std::shared_ptr<const VectorB> eig_; variable
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| /dports/graphics/opencv/opencv-4.5.3/contrib/modules/cudaimgproc/src/ |
| H A D | gftt.cpp | 83 GpuMat eig_; member in __anon85650c450111::GoodFeaturesToTrackDetector
107 ensureSizeIsEnough(image.size(), CV_32FC1, eig_); in detect()
108 cornerCriteria_->compute(image, eig_, stream); in detect()
111 cuda::minMax(eig_, 0, &maxVal); in detect()
125 PtrStepSzf eig = eig_; in detect()
128 …int total = findCorners_gpu(eigTex_, eig_.rows, eig_.cols, static_cast<float>(maxVal * qualityLeve… in detect()
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| /dports/science/bagel/bagel-1.2.2/src/scf/dhf/ |
| H A D | dirac.cc | 115 eig_ = VectorB(hcore->ndim()); in compute()
160 …DFPCMO dfpcmo(scoeff, make_shared<VectorB>(eig_), energy_, scoeff->mdim()-nneg_, nneg_, scoeff->nd… in compute()
177 intermediate.diagonalize(eig_); in compute()
211 for (int i = 0*n; i != 4*n; ++i) cout << setprecision(10) << setw(15) << eig_[i] << endl; in print_eig()
222 vector<double> eigp(eig_.begin()+nneg_, eig_.end()); in conv_to_ref()
223 vector<double> eigm(eig_.begin(), eig_.begin()+nneg_); in conv_to_ref()
224 VectorB eig(eig_.size()); in conv_to_ref()
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| H A D | dirac.h | 42 VectorB eig_; variable
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| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | diagonal.cc | 69 data0[iall] *= e0loc - (eig_[j0] + eig_[j2] - eig_[j3] - eig_[j1]); in diagonal()
109 data[iall] *= (e0loc -(eig_[j0] + eig_[j2] - eig_[j3] - eig_[j1])) * 4.0; in diagonal()
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| H A D | spinfreebase_update.cpp | 75 data0[iall] /= eig_[j0] + eig_[j2] - eig_[j3] - eig_[j1] - e0loc; in update_amplitude()
132 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("xx", ist, j02) + eig_[j3] + eig_[j1])); in update_amplitude()
200 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("x", ist, j0) + eig_[j3] - eig_[j2] + eig_[j1])); in update_amplitude()
264 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("h", ist, j3) - eig_[j2] + eig_[j1] - eig_[j0])); in update_amplitude()
324 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("hh", ist, j13) - eig_[j2] - eig_[j0])); in update_amplitude()
394 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("xh", ist, j23) + eig_[j1] - eig_[j0])); in update_amplitude()
452 … interm[iall] /= min(-0.1, e0_ - (denom_->denom("xh", ist, j23) + eig_[j1] - eig_[j0])); in update_amplitude()
517 interm[iall] /= min(-0.1, e0_ - (denom_->denom("xxh", ist, j123) + eig_[j1])); in update_amplitude()
582 interm[iall] /= min(-0.1, e0_ - (denom_->denom("xhh", ist, j013) - eig_[j2])); in update_amplitude()
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| H A D | orthogonal.cc | 37 …st Denom<double>> d, const bool residual) : closed_(c), active_(a), virt_(v), eig_(f), e0all_(e0) { in Orthogonal_Basis()
125 eig_ = o.eig_; in Orthogonal_Basis()
467 … data0[iall] = eig_[j3] + eig_[j1] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
483 … data0[iall] = eig_[j3] - eig_[j2] + eig_[j1] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
499 … data0[iall] = - eig_[j2] + eig_[j1] - eig_[j0] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
513 … data0[iall] = - eig_[j2] - eig_[j0] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
527 … data0[iall] = eig_[j1] - eig_[j0] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
539 data0[iall] = eig_[j1] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
551 data0[iall] = - eig_[j0] + d->denom(to_denom_.at(iext), istate, j0o) - e0_; in set_denom()
571 data0[iall] = - eig_[j0] - eig_[j2] + eig_[j1] + eig_[j3] + e0loc; in set_denom()
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| /dports/science/bagel/bagel-1.2.2/src/scf/ |
| H A D | scf_base.h | 60 VectorB eig_; variable
90 & thresh_overlap_ & thresh_scf_ & multipole_print_ & dma_print_ & schwarz_ & eig_ & energy_ in serialize()
117 VectorB& eig() { return eig_; } in eig()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | uhf_symm.py | 214 def eig_(fock, mo_coeff, idx, es, cs): function
224 eig_(fock[0], mo_coeff[0], idx_ir & occidxa, mo_e[0], mo[0])
225 eig_(fock[0], mo_coeff[0], idx_ir & viridxa, mo_e[0], mo[0])
228 eig_(fock[1], mo_coeff[1], idx_ir & occidxb, mo_e[1], mo[1])
229 eig_(fock[1], mo_coeff[1], idx_ir & viridxb, mo_e[1], mo[1])
232 def eig_(fock, mo_coeff, idx, es, cs): function
241 eig_(fock[0], mo_coeff[0], occidxa, mo_e[0], mo[0])
242 eig_(fock[0], mo_coeff[0], viridxa, mo_e[0], mo[0])
243 eig_(fock[1], mo_coeff[1], occidxb, mo_e[1], mo[1])
244 eig_(fock[1], mo_coeff[1], viridxb, mo_e[1], mo[1])
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| /dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
| H A D | casnoopt.h | 59 eig_ = std::get<1>(tmp); in compute()
77 out->set_eig(eig_); in conv_to_ref()
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| /dports/science/bagel/bagel-1.2.2/src/wfn/ |
| H A D | reference.h | 61 VectorB eig_; variable
84 …& hcore_ & eig_ & eigB_ & occup_ & nclosed_ & nact_ & nvirt_ & nstate_ & ciwfn_ & rdm1_ & rdm2_ & … in serialize()
118 const VectorB& eig() const { return eig_; } in eig()
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| H A D | reference.cc | 83 eig_ = *e; in Reference()
242 eig_ = eig; in set_eig()
243 mpi__->broadcast(eig_.data(), eig_.size(), 0); in set_eig()
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| /dports/science/bagel/bagel-1.2.2/src/scf/hf/ |
| H A D | uhf.cc | 175 const VecView ea = eig_.slice(0, nocc_); in compute_erdm1()
196 out->set_eig(eig_); in conv_to_ref()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | kuhf.py | 254 def eig_(fock, mo_coeff, idx, es, cs): function
269 eig_(fock[0][k], mo, occidxa, mo_e, mo1)
270 eig_(fock[0][k], mo, viridxa, mo_e, mo1)
278 eig_(fock[1][k], mo, occidxb, mo_e, mo1)
279 eig_(fock[1][k], mo, viridxb, mo_e, mo1)
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| /dports/science/bagel/bagel-1.2.2/src/smith/relmrci/ |
| H A D | RelMRCI.cc | 40 eig_.resize(eig.size()); in RelMRCI()
42 eig_[i] = real(eig[i]); in RelMRCI()
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| /dports/science/bagel/bagel-1.2.2/src/scf/ks/ |
| H A D | ks.cc | 102 out->set_eig(eig_); in conv_to_ref()
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