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/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/fistr1/src/lib/utilities/
H A Dutilities.f90386 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)
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/dports/math/armadillo/armadillo-10.7.1/include/armadillo_bits/
H A Dfn_eigs_gen.hpp49 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()
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H A Dfn_eigs_sym.hpp39 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()
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H A Dfn_eig_sym.hpp29 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()
H A Dop_logmat_meat.hpp147 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()
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H A Dop_sqrtmat_meat.hpp152 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()
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H A Dspop_norm_meat.hpp55 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()
/dports/math/R-cran-RcppArmadillo/RcppArmadillo/inst/include/armadillo_bits/
H A Dfn_eigs_gen.hpp49 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()
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H A Dfn_eigs_sym.hpp39 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()
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H A Dfn_eig_sym.hpp29 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()
H A Dop_logmat_meat.hpp149 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()
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H A Dop_sqrtmat_meat.hpp154 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()
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H A Dspop_norm_meat.hpp55 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()
/dports/math/mlpack/mlpack-3.4.2/src/mlpack/methods/gmm/
H A Dpositive_definite_constraint.hpp42 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/
H A Dthermochemistry.cpp47 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()
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/dports/science/pcmsolver/pcmsolver-1.3.0/src/pedra/
H A Dpedra_utils.f9081 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)
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/dports/math/armadillo/armadillo-10.7.1/tests2/
H A Dfn_eigs_gen.cpp43 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
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H A Dfn_eigs_sym.cpp45 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);
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dlinalg.h41 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dlinalg.h41 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/
H A Dwfn1_lindep.F39 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/
H A Dwfn1_lindep.F39 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/APC/
H A Dpspw_atom_Efield_grad.F121 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/
H A Dpspw_Efield_grad.F121 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dbfgs_optimizer.F198 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)
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