/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/fistr1/src/lib/utilities/ |
H A D | utilities.f90 | 386 if (eigval(1)<eigval(2)) then 388 eigval(1)=eigval(2) 394 if (eigval(1)<eigval(3)) then 396 eigval(1)=eigval(3) 402 if (eigval(2)<eigval(3)) then 404 eigval(2)=eigval(3) 449 if (eigval(1)<eigval(2)) then 451 eigval(1)=eigval(2) 456 eigval(1)=eigval(3) 461 eigval(2)=eigval(3) [all …]
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/dports/math/armadillo/armadillo-10.7.1/include/armadillo_bits/ |
H A D | fn_eigs_gen.hpp | 49 eigval.soft_reset(); in eigs_gen() 53 return eigval; in eigs_gen() 115 eigval.soft_reset(); in eigs_gen() 119 return eigval; in eigs_gen() 147 eigval.soft_reset(); in eigs_gen() 151 return eigval; in eigs_gen() 181 eigval.soft_reset(); in eigs_gen() 247 eigval.soft_reset(); in eigs_gen() 278 eigval.soft_reset(); in eigs_gen() 313 eigval.soft_reset(); in eigs_gen() [all …]
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H A D | fn_eigs_sym.hpp | 39 Col<typename T1::pod_type > eigval; in eigs_sym() local 47 eigval.soft_reset(); in eigs_sym() 51 return eigval; in eigs_sym() 96 Col<typename T1::pod_type > eigval; in eigs_sym() local 102 eigval.soft_reset(); in eigs_sym() 106 return eigval; in eigs_sym() 117 Col<typename T1::pod_type >& eigval, in eigs_sym() 134 eigval.soft_reset(); in eigs_sym() 189 eigval.soft_reset(); in eigs_sym() 222 eigval.soft_reset(); in eigs_sym() [all …]
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H A D | fn_eig_sym.hpp | 29 Col<typename T1::pod_type>& eigval, in eig_sym() argument 38 const bool status = auxlib::eig_sym(eigval, X); in eig_sym() 42 eigval.soft_reset(); in eig_sym() 83 Col<typename get_pod_type<eT>::result>& eigval, in eig_sym_helper() argument 107 if(method_sig == 'd') { status = auxlib::eig_sym_dc(eigval, eigvec, X); } in eig_sym_helper() 109 if(status == false) { status = auxlib::eig_sym(eigval, eigvec, X); } in eig_sym_helper() 122 Col<typename T1::pod_type>& eigval, in eig_sym() argument 135 …arma_debug_check( void_ptr(&eigval) == void_ptr(&eigvec), "eig_sym(): parameter 'eigval' is an ali… in eig_sym() 144 const bool status = eig_sym_helper(eigval, eigvec_out, U.M, sig, "eig_sym()"); in eig_sym() 148 eigval.soft_reset(); in eig_sym()
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H A D | op_logmat_meat.hpp | 147 Col<in_T> eigval; in apply_direct() local 156 const uword N = eigval.n_elem; in apply_direct() 165 eigval = log(eigval); in apply_direct() 318 Col< T> eigval; in apply_direct() local 327 const uword N = eigval.n_elem; in apply_direct() 336 eigval = log(eigval); in apply_direct() 443 vec eigval; in helper() local 450 const vec nodes = (eigval + 1.0) / 2.0; in helper() 513 Col< T> eigval; in apply_direct() local 520 const uword N = eigval.n_elem; in apply_direct() [all …]
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H A D | op_sqrtmat_meat.hpp | 152 Col<in_T> eigval; in apply_direct() local 161 const uword N = eigval.n_elem; in apply_direct() 162 const in_T* eigval_mem = eigval.memptr(); in apply_direct() 170 eigval = sqrt(eigval); in apply_direct() 351 Col< T> eigval; in apply_direct() local 360 const uword N = eigval.n_elem; in apply_direct() 369 eigval = sqrt(eigval); in apply_direct() 489 Col< T> eigval; in apply_direct() local 496 const uword N = eigval.n_elem; in apply_direct() 497 const T* eigval_mem = eigval.memptr(); in apply_direct() [all …]
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H A D | spop_norm_meat.hpp | 55 Col<T> eigval; in mat_norm_2() local 56 eigs_sym(eigval, C, 1); in mat_norm_2() 58 return (eigval.n_elem > 0) ? T(std::sqrt(eigval[0])) : T(0); in mat_norm_2() 86 Col<eT> eigval; in mat_norm_2() local 87 eigs_gen(eigval, C, 1); in mat_norm_2() 89 return (eigval.n_elem > 0) ? T(std::sqrt(std::real(eigval[0]))) : T(0); in mat_norm_2()
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/dports/math/R-cran-RcppArmadillo/RcppArmadillo/inst/include/armadillo_bits/ |
H A D | fn_eigs_gen.hpp | 49 eigval.soft_reset(); in eigs_gen() 53 return eigval; in eigs_gen() 115 eigval.soft_reset(); in eigs_gen() 119 return eigval; in eigs_gen() 147 eigval.soft_reset(); in eigs_gen() 151 return eigval; in eigs_gen() 181 eigval.soft_reset(); in eigs_gen() 247 eigval.soft_reset(); in eigs_gen() 278 eigval.soft_reset(); in eigs_gen() 313 eigval.soft_reset(); in eigs_gen() [all …]
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H A D | fn_eigs_sym.hpp | 39 Col<typename T1::pod_type > eigval; in eigs_sym() local 47 eigval.soft_reset(); in eigs_sym() 51 return eigval; in eigs_sym() 96 Col<typename T1::pod_type > eigval; in eigs_sym() local 102 eigval.soft_reset(); in eigs_sym() 106 return eigval; in eigs_sym() 117 Col<typename T1::pod_type >& eigval, in eigs_sym() 134 eigval.soft_reset(); in eigs_sym() 189 eigval.soft_reset(); in eigs_sym() 222 eigval.soft_reset(); in eigs_sym() [all …]
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H A D | fn_eig_sym.hpp | 29 Col<typename T1::pod_type>& eigval, in eig_sym() argument 38 const bool status = auxlib::eig_sym(eigval, X); in eig_sym() 42 eigval.soft_reset(); in eig_sym() 83 Col<typename get_pod_type<eT>::result>& eigval, in eig_sym_helper() argument 107 if(method_sig == 'd') { status = auxlib::eig_sym_dc(eigval, eigvec, X); } in eig_sym_helper() 109 if(status == false) { status = auxlib::eig_sym(eigval, eigvec, X); } in eig_sym_helper() 122 Col<typename T1::pod_type>& eigval, in eig_sym() argument 135 …arma_debug_check( void_ptr(&eigval) == void_ptr(&eigvec), "eig_sym(): parameter 'eigval' is an ali… in eig_sym() 144 const bool status = eig_sym_helper(eigval, eigvec_out, U.M, sig, "eig_sym()"); in eig_sym() 148 eigval.soft_reset(); in eig_sym()
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H A D | op_logmat_meat.hpp | 149 Col<in_T> eigval; in apply_direct() local 158 const uword N = eigval.n_elem; in apply_direct() 167 eigval = log(eigval); in apply_direct() 322 Col< T> eigval; in apply_direct() local 331 const uword N = eigval.n_elem; in apply_direct() 340 eigval = log(eigval); in apply_direct() 447 vec eigval; in helper() local 454 const vec nodes = (eigval + 1.0) / 2.0; in helper() 517 Col< T> eigval; in apply_direct() local 524 const uword N = eigval.n_elem; in apply_direct() [all …]
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H A D | op_sqrtmat_meat.hpp | 154 Col<in_T> eigval; in apply_direct() local 163 const uword N = eigval.n_elem; in apply_direct() 164 const in_T* eigval_mem = eigval.memptr(); in apply_direct() 172 eigval = sqrt(eigval); in apply_direct() 355 Col< T> eigval; in apply_direct() local 364 const uword N = eigval.n_elem; in apply_direct() 373 eigval = sqrt(eigval); in apply_direct() 493 Col< T> eigval; in apply_direct() local 500 const uword N = eigval.n_elem; in apply_direct() 501 const T* eigval_mem = eigval.memptr(); in apply_direct() [all …]
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H A D | spop_norm_meat.hpp | 55 Col<T> eigval; in mat_norm_2() local 56 eigs_sym(eigval, C, 1); in mat_norm_2() 58 return (eigval.n_elem > 0) ? T(std::sqrt(eigval[0])) : T(0); in mat_norm_2() 86 Col<eT> eigval; in mat_norm_2() local 87 eigs_gen(eigval, C, 1); in mat_norm_2() 89 return (eigval.n_elem > 0) ? T(std::sqrt(std::real(eigval[0]))) : T(0); in mat_norm_2()
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/dports/math/mlpack/mlpack-3.4.2/src/mlpack/methods/gmm/ |
H A D | positive_definite_constraint.hpp | 42 arma::vec eigval; in ApplyConstraint() local 45 if (!arma::eig_sym(eigval, eigvec, covariance)) in ApplyConstraint() 55 if ((eigval[0] < 0.0) || ((eigval[eigval.n_elem - 1] / eigval[0]) > 1e5) || in ApplyConstraint() 56 (eigval[eigval.n_elem - 1] < 1e-50)) in ApplyConstraint() 61 const double minEigval = std::max(eigval[eigval.n_elem - 1] / 1e5, 1e-50); in ApplyConstraint() 62 for (size_t i = 0; i < eigval.n_elem; ++i) in ApplyConstraint() 63 eigval[i] = std::max(eigval[i], minEigval); in ApplyConstraint() 66 covariance = eigvec * arma::diagmat(eigval) * eigvec.t(); in ApplyConstraint()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
H A D | thermochemistry.cpp | 47 static double eigval_to_frequency(double eigval) in eigval_to_frequency() argument 50 return std::sqrt(std::max(0.0, eigval) * factor_gmx_to_omega2); in eigval_to_frequency() 58 for (auto& r : eigval) in calcZeroPointEnergy() 71 for (gmx::index i = nskip; i < eigval.ssize(); i++) in calcVibrationalInternalEnergy() 73 if (eigval[i] > 0) in calcVibrationalInternalEnergy() 98 for (gmx::index i = nskip; i < eigval.ssize(); i++) in calcVibrationalHeatCapacity() 100 if (eigval[i] > 0) in calcVibrationalHeatCapacity() 163 for (gmx::index i = nskip; (i < eigval.ssize()); i++) in calcQuasiHarmonicEntropy() 165 if (eigval[i] > 0) in calcQuasiHarmonicEntropy() 197 for (gmx::index i = nskip; i < eigval.ssize(); i++) in calcSchlitterEntropy() [all …]
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/dports/science/pcmsolver/pcmsolver-1.3.0/src/pedra/ |
H A D | pedra_utils.f90 | 81 eigval = 0.0d0 117 if ( abs(eigval(3)-eigval(2)-eigval(1)) .lt. tstlin) then 122 if (eigval(3) .lt. tstlin) then 125 eigval(3) = 0.0d0 128 eigval(3) = 1d0/eigval(3) 130 eigval(2) = 1.0d0/eigval(2) 131 eigval(1) = 1.0d0/eigval(1) 133 eigvalinv(1,1) = eigval(1) 134 eigvalinv(2,2) = eigval(2) 135 eigvalinv(3,3) = eigval(3) [all …]
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/dports/math/armadillo/armadillo-10.7.1/tests2/ |
H A D | fn_eigs_gen.cpp | 43 Col<cx_double> eigval; variable 105 Col<cx_double> eigval; variable 168 Col<cx_double> eigval; variable 232 Col<cx_double> eigval; variable 296 Col<cx_double> eigval; variable 361 Col<cx_double> eigval; variable 424 Col<cx_double> eigval; variable 614 Col<cx_float> eigval; variable 677 Col<cx_float> eigval; variable 741 Col<cx_float> eigval; variable [all …]
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H A D | fn_eigs_sym.cpp | 45 vec eigval; variable 47 eig_sym(eigval, eigvec, d); 52 REQUIRE( sp_eigval(i) == Approx(eigval(i + 995)).margin(0.01) ); 86 Col<float> eigval; variable 88 eig_sym(eigval, eigvec, d); 124 vec eigval; variable 126 eig_sym(eigval, eigvec, d); 131 REQUIRE( sp_eigval(i) == Approx(eigval(i)).margin(0.01) ); 164 vec eigval; variable 166 const bool status_dense = eig_sym(eigval, eigvec, d); [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | linalg.h | 41 if(eigval.n_elem != eigvec.n_cols) { in sort_eigvec_wrk() 47 std::vector< struct eigenvector<T> > orbs(eigval.n_elem); in sort_eigvec_wrk() 48 for(size_t io=0;io<eigval.n_elem;io++) { in sort_eigvec_wrk() 49 orbs[io].E=eigval(io); in sort_eigvec_wrk() 53 for(size_t io=0;io<eigval.n_elem;io++) { in sort_eigvec_wrk() 54 eigval(io)=orbs[io].E; in sort_eigvec_wrk() 60 void sort_eigvec(arma::vec & eigval, arma::mat & eigvec); 62 void sort_eigvec(arma::vec & eigval, arma::cx_mat & eigvec); 72 bool ok=arma::eig_sym(eigval,eigvec,X); in eig_sym_ordered_wrk() 81 sort_eigvec_wrk<T>(eigval,eigvec); in eig_sym_ordered_wrk() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | linalg.h | 41 if(eigval.n_elem != eigvec.n_cols) { in sort_eigvec_wrk() 47 std::vector< struct eigenvector<T> > orbs(eigval.n_elem); in sort_eigvec_wrk() 48 for(size_t io=0;io<eigval.n_elem;io++) { in sort_eigvec_wrk() 49 orbs[io].E=eigval(io); in sort_eigvec_wrk() 53 for(size_t io=0;io<eigval.n_elem;io++) { in sort_eigvec_wrk() 54 eigval(io)=orbs[io].E; in sort_eigvec_wrk() 60 void sort_eigvec(arma::vec & eigval, arma::mat & eigvec); 62 void sort_eigvec(arma::vec & eigval, arma::cx_mat & eigvec); 72 bool ok=arma::eig_sym(eigval,eigvec,X); in eig_sym_ordered_wrk() 81 sort_eigvec_wrk<T>(eigval,eigvec); in eig_sym_ordered_wrk() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/ |
H A D | wfn1_lindep.F | 39 double precision, allocatable :: eigval(:) 60 allocate(eigval(1:nbf)) 64 call ga_pdsyev(g_s, g_v, eigval, 0) 66 call ga_diag_std(g_s, g_v, eigval) 69 call ga_diag_std_seq(g_s, g_v, eigval) 74 if (eigval(ii).ge.tol) nindep = nindep + 1 80 write(luout,'(1p,8d9.2)')(eigval(ii),ii=0,nbf-nindep-1) 97 & + vi(ii,kk)*vj(jj,kk)*sqrt(eigval(kk)) 109 dnrm = 1.0d0/sqrt(eigval(jlo+jj)) 115 deallocate(eigval)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/ |
H A D | wfn1_lindep.F | 39 double precision, allocatable :: eigval(:) 60 allocate(eigval(1:nbf)) 64 call ga_pdsyev(g_s, g_v, eigval, 0) 66 call ga_diag_std(g_s, g_v, eigval) 69 call ga_diag_std_seq(g_s, g_v, eigval) 74 if (eigval(ii).ge.tol) nindep = nindep + 1 80 write(luout,'(1p,8d9.2)')(eigval(ii),ii=0,nbf-nindep-1) 97 & + vi(ii,kk)*vj(jj,kk)*sqrt(eigval(kk)) 109 dnrm = 1.0d0/sqrt(eigval(jlo+jj)) 115 deallocate(eigval)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/APC/ |
H A D | pspw_atom_Efield_grad.F | 121 real*8 eta,eigval(3),vec(3,3),tmp1(3),tmp2(3) 155 eigval(i) = eval(i) 160 eigval(i) = eigval(ind(i)) 164 eta = (eigval(1)-eigval(2))/eigval(3) ! asymmetry parameter 165 if (abs(eigval(3)) <= 1.d-4) eta = 0.d0 166 cq = eigval(3) ! quadupolar coupling constant 168 write(unit,1195) eigval(1),eigval(2),eigval(3),eta,cq
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/ |
H A D | pspw_Efield_grad.F | 121 real*8 eta,eigval(3),vec(3,3),tmp1(3),tmp2(3) 155 eigval(i) = eval(i) 160 eigval(i) = eigval(ind(i)) 164 eta = (eigval(1)-eigval(2))/eigval(3) ! asymmetry parameter 165 if (abs(eigval(3)) <= 1.d-4) eta = 0.d0 166 cq = eigval(3) ! quadupolar coupling constant 168 write(unit,1195) eigval(1),eigval(2),eigval(3),eta,cq
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | bfgs_optimizer.F | 198 eigval(:) = 0.0_dp 230 IF (eigval(its) .LT. 0.1_dp) eigval(its) = 0.1_dp 380 DEALLOCATE (eigval) 450 IF (eigval(iref) < 0.0_dp) ln = eigval(iref) - 0.01_dp 473 IF (eigval(iref) < 0.0_dp) lam1 = eigval(iref) - 0.01_dp 492 fun2 = fun2 + eigval(indf)**2/(lam2 - eigval(indf)) 541 eigval(indf) = eigval(indf)*work(indf) 551 eigval(indf) = eigval(indf) - ln 640 IF (eigval(indf) > 1000.0_dp) eigval(indf) = 1000.0_dp 701 eigval(indf) = one/eigval(indf) [all …]
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