| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | print_spin.F90 | 23 real(dp) :: Svec(3) ! Total spin vector local
65 Svec(1) = 0.0_dp
66 Svec(2) = 0.0_dp
67 Svec(3) = qspin(1) - qspin(2)
68 Stot = Svec(3)
69 write(6,'(5x,a,f10.5,2f10.1,f10.5)') 'spin moment: S , {S} = ', Stot, Svec
76 call spnvec( spin%Grid, qspin, qaux, Stot, Svec )
77 write(6,'(5x,a,4f10.5)') 'spin moment: S , {S} = ', Stot, Svec
81 call cmlAddProperty(xf=mainXML, value=Svec, &
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | linalg.cpp | 60 return Svec*arma::diagmat(Sinvh)*trans(Svec); in SymmetricOrth()
68 arma::mat Svec; in SymmetricOrth() local
69 eig_sym_ordered(Sval,Svec,S); in SymmetricOrth()
77 const size_t Nbf=Svec.n_rows; in CanonicalOrth()
106 arma::mat Svec; in CanonicalOrth() local
109 eig_sym_ordered(Sval,Svec,S); in CanonicalOrth()
148 arma::mat Svec; in BasOrth() local
150 eig_sym_ordered(Sval,Svec,S); in BasOrth()
217 arma::mat Svec; in S_half_invhalf() local
235 Sinvh+=Svec.col(icol)*arma::trans(Svec.col(icol))/sqrt(Sval(icol)); in S_half_invhalf()
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| H A D | erifit.cpp | 540 arma::mat Svec; in compute_ERIfit() local
541 eig_sym_ordered(Sval,Svec,S); in compute_ERIfit()
550 Svec=Svec.cols(Svec.n_cols-Nind,Svec.n_cols-1); in compute_ERIfit()
554 S_inv.zeros(Svec.n_rows,Svec.n_rows); in compute_ERIfit()
556 S_inv+=Svec.col(i)*arma::trans(Svec.col(i))/Sval(i); in compute_ERIfit()
633 arma::mat Svec; in compute_diag_ERIfit() local
634 eig_sym_ordered(Sval,Svec,S); in compute_diag_ERIfit()
643 Svec=Svec.cols(Svec.n_cols-Nind,Svec.n_cols-1); in compute_diag_ERIfit()
647 S_inv.zeros(Svec.n_rows,Svec.n_rows); in compute_diag_ERIfit()
649 S_inv+=Svec.col(i)*arma::trans(Svec.col(i))/Sval(i); in compute_diag_ERIfit()
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| H A D | linalg.h | 101 arma::mat SymmetricOrth(const arma::mat & Svec, const arma::vec & Sval);
105 arma::mat CanonicalOrth(const arma::mat & Svec, const arma::vec & Sval, double cutoff);
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| /dports/math/ensmallen/ensmallen-2.17.0/include/ensmallen_bits/sdp/ |
| H A D | primal_dual_impl.hpp | 150 math::Svec(eInvFrdRcMat, eInvFrdRc); in SolveKKTSystem()
285 math::Svec(sdp.DenseA()[i], aiDense); in Optimize()
290 math::Svec(sdp.C(), sc); in Optimize()
294 math::Svec(coordinates, sx); in Optimize()
295 math::Svec(dualCoordinates, sz); in Optimize()
345 math::Svec(gkMat, gk); in Optimize()
353 math::Svec(gkMat, gk); in Optimize()
399 math::Svec(rcMat, rc); in Optimize()
438 math::Svec(rcMat, rc); in Optimize()
464 math::Svec(coordinates, sx); in Optimize()
[all …]
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| H A D | sdp_impl.hpp | 75 math::Svec(DenseConstraintMatrixType(SparseA()[i]), sa); in HasLinearlyIndependentConstraints()
81 math::Svec(DenseA()[i], sa); in HasLinearlyIndependentConstraints()
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| H A D | lin_alg.hpp | 37 inline void Svec(const MatAType& input, MatBType& output) in Svec() function
59 inline void Svec(const MatAType& input, in Svec() function
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | linalg.cpp | 60 return Svec*arma::diagmat(Sinvh)*trans(Svec); in SymmetricOrth()
68 arma::mat Svec; in SymmetricOrth() local
69 eig_sym_ordered(Sval,Svec,S); in SymmetricOrth()
77 const size_t Nbf=Svec.n_rows; in CanonicalOrth()
106 arma::mat Svec; in CanonicalOrth() local
109 eig_sym_ordered(Sval,Svec,S); in CanonicalOrth()
148 arma::mat Svec; in BasOrth() local
150 eig_sym_ordered(Sval,Svec,S); in BasOrth()
221 arma::mat Svec; in S_half_invhalf() local
239 Sinvh+=Svec.col(icol)*arma::trans(Svec.col(icol))/sqrt(Sval(icol)); in S_half_invhalf()
[all …]
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| H A D | erifit.cpp | 540 arma::mat Svec; in compute_ERIfit() local
541 eig_sym_ordered(Sval,Svec,S); in compute_ERIfit()
550 Svec=Svec.cols(Svec.n_cols-Nind,Svec.n_cols-1); in compute_ERIfit()
554 S_inv.zeros(Svec.n_rows,Svec.n_rows); in compute_ERIfit()
556 S_inv+=Svec.col(i)*arma::trans(Svec.col(i))/Sval(i); in compute_ERIfit()
633 arma::mat Svec; in compute_diag_ERIfit() local
634 eig_sym_ordered(Sval,Svec,S); in compute_diag_ERIfit()
643 Svec=Svec.cols(Svec.n_cols-Nind,Svec.n_cols-1); in compute_diag_ERIfit()
647 S_inv.zeros(Svec.n_rows,Svec.n_rows); in compute_diag_ERIfit()
649 S_inv+=Svec.col(i)*arma::trans(Svec.col(i))/Sval(i); in compute_diag_ERIfit()
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| H A D | linalg.h | 101 arma::mat SymmetricOrth(const arma::mat & Svec, const arma::vec & Sval);
105 arma::mat CanonicalOrth(const arma::mat & Svec, const arma::vec & Sval, double cutoff);
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| /dports/science/madness/madness-ebb3fd7/src/apps/polar/ |
| H A D | distpm.cc | 143 const std::vector<tensorT>& Svec; member in SystolicPMOrbitalLocalize
163 Qi[a] = PM_q(Svec[a], Ci, Ci, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
164 Qj[a] = PM_q(Svec[a], Cj, Cj, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
173 double qija = PM_q(Svec[a], Ci, Cj, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
213 const std::vector<tensorT>& Svec, in SystolicPMOrbitalLocalize() argument
224 Svec(Svec), in SystolicPMOrbitalLocalize()
293 std::vector<tensorT> Svec(natom); in distributed_localize_PM() local
296 Svec[a] = copy(S(as, as)); in distributed_localize_PM()
312 …world.taskq.add(new SystolicPMOrbitalLocalize(dA, set, at_to_bf, at_nbf, Svec, thresh, thetamax, n… in distributed_localize_PM()
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| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | distpm.cc | 143 const std::vector<tensorT>& Svec; member in madness::SystolicPMOrbitalLocalize
163 Qi[a] = PM_q(Svec[a], Ci, Ci, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
164 Qj[a] = PM_q(Svec[a], Cj, Cj, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
173 double qija = PM_q(Svec[a], Ci, Cj, at_to_bf[a], at_nbf[a]); in localize_PM_ij()
232 const std::vector<tensorT>& Svec, in SystolicPMOrbitalLocalize() argument
243 Svec(Svec), in SystolicPMOrbitalLocalize()
312 std::vector<tensorT> Svec(natom); in distributed_localize_PM() local
315 Svec[a] = copy(S(as, as)); in distributed_localize_PM()
329 …world.taskq.add(new SystolicPMOrbitalLocalize(dA, set, at_to_bf, at_nbf, Svec, thresh, thetamax, n… in distributed_localize_PM()
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| /dports/math/mlpack/mlpack-3.4.2/src/mlpack/tests/ |
| H A D | lin_alg_test.cpp | 178 Svec(X, sx);
203 Svec(X, sx);
231 Svec(X, sx);
236 Svec(Rhs, rhs);
257 Svec(X, sx);
262 Svec(Rhs, rhs);
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| /dports/math/gismo/gismo-21.12.0/extensions/gsElasticity/ |
| H A D | gsVisitorElUtils.h | 74 inline void voigtStress(gsVector<T> & Svec, const gsMatrix<T> & S) in voigtStress() argument
78 Svec.resize(dimTensor); in voigtStress()
80 Svec(i) = S(voigt(dim,i,0),voigt(dim,i,1)); in voigtStress()
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| H A D | gsVisitorNonLinearElasticity.h | 165 voigtStress<T>(Svec,S); in assemble()
167 localResidual = B_i.transpose() * Svec; in assemble()
221 gsVector<T> geometricTangentTemp, Svec, localResidual; variable
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| H A D | gsVisitorMixedNonLinearElasticity.h | 146 voigtStress<T>(Svec,S); in assemble()
148 localResidual = B_i.transpose() * Svec; in assemble()
226 gsVector<T> geometricTangentTemp, Svec, localResidual; variable
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| H A D | gsVisitorMuscle.h | 184 voigtStress<T>(Svec,S); in assemble()
186 localResidual = B_i.transpose() * Svec; in assemble()
272 gsVector<T> geometricTangentTemp, Svec, localResidual, fiberDirPhys; variable
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| /dports/math/mlpack/mlpack-3.4.2/src/mlpack/core/math/ |
| H A D | lin_alg.hpp | 86 void Svec(const arma::mat& input, arma::vec& output);
88 void Svec(const arma::sp_mat& input, arma::sp_vec& output);
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| H A D | lin_alg.cpp | 192 void mlpack::math::Svec(const arma::mat& input, arma::vec& output) in Svec() function in mlpack::math
212 void mlpack::math::Svec(const arma::sp_mat& input, arma::sp_vec& output) in Svec() function in mlpack::math
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| /dports/science/helfem/HelFEM-21461e9/libhelfem/src/ |
| H A D | utils.cpp | 167 arma::mat Svec; in invh() local
168 if(!arma::eig_sym(Sval,Svec,S)) { in invh()
173 Sinvh=Svec*arma::diagmat(arma::pow(Sval,-0.5))*arma::trans(Svec); in invh()
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| /dports/science/helfem/HelFEM-21461e9/src/harmonic/ |
| H A D | main.cpp | 219 arma::mat Svec; in main() local
220 arma::eig_sym(Sval,Svec,S); in main()
227 arma::mat Sinvh(Svec * arma::diagmat(arma::pow(Sval, -0.5)) * arma::trans(Svec)); in main()
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| /dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
| H A D | inttest.cpp | 93 arma::mat Svec; in run() local
94 arma::eig_sym(Sval,Svec,Sanal); in run()
97 arma::mat Sorth(Svec*arma::diagmat(arma::pow(Sval,-0.5))*arma::trans(Svec)); in run()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | moints.cpp | 118 arma::mat Svec; in sano_guess_orig() local
119 if(!arma::eig_sym(Sval,Svec,Sloc)) { in sano_guess_orig()
137 arma::mat O(Svec*arma::diagmat(Sinvh)*arma::trans(Svec)); in sano_guess_orig()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | moints.cpp | 118 arma::mat Svec; in sano_guess_orig() local
119 if(!arma::eig_sym(Sval,Svec,Sloc)) { in sano_guess_orig()
137 arma::mat O(Svec*arma::diagmat(Sinvh)*arma::trans(Svec)); in sano_guess_orig()
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| /dports/dns/nsd/nsd-4.3.9/doc/ |
| H A D | CREDITS | 34 Martin Svec - Optimalization patches.
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