/dports/biology/seqan1/seqan-1.3.1/seqan/find_motif/ |
H A D | em_algorithm.h | 196 matrix_w[seq_nr][j] = exp(matrix_w[seq_nr][j]); in _computeEStep() 231 TMatrix const & matrix_w, in _computeMStep() argument 288 delete[] matrix_w[pos]; in _computeMStep() 290 delete[] matrix_w; in _computeMStep() 444 matrix_w[seq_nr][j] = exp(matrix_w[seq_nr][j]); in _computeEStep() 448 std::accumulate(matrix_w[seq_nr],matrix_w[seq_nr]+m,(double)0); in _computeEStep() 547 delete[] matrix_w[pos]; in _computeMStep() 549 delete[] matrix_w; in _computeMStep() 772 delete[] matrix_w; in _computeMStep() 825 (double)(*std::max_element(matrix_w[i]+k,matrix_w[i]+k+l)); in _smoothingStep() [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_matrix_w.F | 73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local 128 matrix_w=matrix_w, & 147 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 150 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 156 matrix_w=matrix_w(ispin)%matrix) 161 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 163 CALL calculate_w_matrix(mo_set, matrix_w(ispin)%matrix)
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H A D | pexsi_types.F | 94 POINTER :: matrix_w => NULL() component 174 ALLOCATE (pexsi_env%matrix_w(nspin)) 176 ALLOCATE (pexsi_env%matrix_w(ispin)%matrix) 211 DEALLOCATE (pexsi_env%matrix_w(ispin)%matrix) 213 DEALLOCATE (pexsi_env%matrix_w) 230 SUBROUTINE convert_nspin_cp2k_pexsi(direction, numElectron, matrix_p, matrix_w, kTS) argument 234 TYPE(dbcsr_p_type), INTENT(INOUT), OPTIONAL :: matrix_w local 254 IF (PRESENT(matrix_w)) CALL dbcsr_scale(matrix_w%matrix, scaling)
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H A D | qs_force.F | 218 NULLIFY (matrix_w, matrix_s, ks_env) 221 matrix_w=matrix_w, & 225 ALLOCATE (matrix_w(ispin)%matrix) 228 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 230 CALL set_ks_env(ks_env, matrix_w=matrix_w) 237 NULLIFY (matrix_w, matrix_s, rho) 239 matrix_w=matrix_w, & 250 NULLIFY (matrix_w) 251 CALL get_qs_env(qs_env, matrix_w=matrix_w) 252 CALL plus_u(qs_env=qs_env, matrix_w=matrix_w) [all …]
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H A D | qs_energy_utils.F | 97 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local 152 matrix_w=matrix_w, & 171 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 174 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 180 matrix_w=matrix_w(ispin)%matrix) 185 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 187 CALL calculate_w_matrix(mo_set, matrix_w(ispin)%matrix) 192 … CALL dbcsr_add(matrix_w(ispin)%matrix, matrix_w_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
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H A D | qs_local_properties.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local 136 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w) 137 IF (.NOT. ASSOCIATED(matrix_w)) THEN 142 CALL dbcsr_allocate_matrix_set(matrix_w, nspins, nimages) 145 ALLOCATE (matrix_w(ispin, img)%matrix) 146 CALL dbcsr_copy(matrix_w(ispin, img)%matrix, matrix, name="W MATRIX") 147 CALL dbcsr_set(matrix_w(ispin, img)%matrix, 0.0_dp) 150 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w) 155 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_w_kp=matrix_w) 166 rho_ao => matrix_w(ispin, :)
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H A D | pexsi_methods.F | 225 CALL dbcsr_create(pexsi_env%matrix_w(ispin)%matrix, "W matrix", & 281 CALL dbcsr_release(pexsi_env%matrix_w(ispin)%matrix) 304 SUBROUTINE density_matrix_pexsi(pexsi_env, matrix_p, matrix_w, kTS, matrix_ks, matrix_s, & argument 308 TYPE(dbcsr_p_type), INTENT(INOUT) :: matrix_w local 497 CALL dbcsr_copy(matrix_w%matrix, pexsi_env%dbcsr_template_matrix_nonsym) 501 matrix_w=matrix_w, kTS=kTS) 586 SUBROUTINE pexsi_to_qs(ls_scf_env, qs_env, kTS, matrix_w) argument 591 OPTIONAL :: matrix_w local 613 CALL get_qs_env(qs_env, energy=energy, matrix_w=matrix_w_qs) 615 IF (PRESENT(matrix_w)) THEN [all …]
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H A D | qs_energy_init.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, matrix_w local 101 NULLIFY (ks_env, matrix_w, matrix_w_mp2, matrix_s, dft_control) 122 CALL dbcsr_allocate_matrix_set(matrix_w, nspin, nimg) 125 ALLOCATE (matrix_w(ispin, img)%matrix) 126 CALL dbcsr_copy(matrix_w(ispin, img)%matrix, matrix, name="W MATRIX") 127 CALL dbcsr_set(matrix_w(ispin, img)%matrix, 0.0_dp) 130 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_matrix_w.F | 73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local 128 matrix_w=matrix_w, & 147 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 150 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 156 matrix_w=matrix_w(ispin)%matrix) 161 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 163 CALL calculate_w_matrix(mo_set, matrix_w(ispin)%matrix)
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H A D | pexsi_types.F | 94 POINTER :: matrix_w => NULL() component 174 ALLOCATE (pexsi_env%matrix_w(nspin)) 176 ALLOCATE (pexsi_env%matrix_w(ispin)%matrix) 211 DEALLOCATE (pexsi_env%matrix_w(ispin)%matrix) 213 DEALLOCATE (pexsi_env%matrix_w) 230 SUBROUTINE convert_nspin_cp2k_pexsi(direction, numElectron, matrix_p, matrix_w, kTS) argument 234 TYPE(dbcsr_p_type), INTENT(INOUT), OPTIONAL :: matrix_w local 254 IF (PRESENT(matrix_w)) CALL dbcsr_scale(matrix_w%matrix, scaling)
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H A D | qs_force.F | 217 NULLIFY (matrix_w, matrix_s, ks_env) 220 matrix_w=matrix_w, & 224 ALLOCATE (matrix_w(ispin)%matrix) 227 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 229 CALL set_ks_env(ks_env, matrix_w=matrix_w) 236 NULLIFY (matrix_w, matrix_s, rho) 238 matrix_w=matrix_w, & 249 NULLIFY (matrix_w) 250 CALL get_qs_env(qs_env, matrix_w=matrix_w) 251 CALL plus_u(qs_env=qs_env, matrix_w=matrix_w) [all …]
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H A D | qs_energy_utils.F | 97 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_w, & local 152 matrix_w=matrix_w, & 171 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp) 174 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 180 matrix_w=matrix_w(ispin)%matrix) 185 matrix_w(ispin)%matrix, matrix_s(1)%matrix) 187 CALL calculate_w_matrix(mo_set, matrix_w(ispin)%matrix) 192 … CALL dbcsr_add(matrix_w(ispin)%matrix, matrix_w_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
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H A D | qs_local_properties.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local 136 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w) 137 IF (.NOT. ASSOCIATED(matrix_w)) THEN 142 CALL dbcsr_allocate_matrix_set(matrix_w, nspins, nimages) 145 ALLOCATE (matrix_w(ispin, img)%matrix) 146 CALL dbcsr_copy(matrix_w(ispin, img)%matrix, matrix, name="W MATRIX") 147 CALL dbcsr_set(matrix_w(ispin, img)%matrix, 0.0_dp) 150 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w) 155 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_w_kp=matrix_w) 166 rho_ao => matrix_w(ispin, :)
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H A D | pexsi_methods.F | 225 CALL dbcsr_create(pexsi_env%matrix_w(ispin)%matrix, "W matrix", & 281 CALL dbcsr_release(pexsi_env%matrix_w(ispin)%matrix) 304 SUBROUTINE density_matrix_pexsi(pexsi_env, matrix_p, matrix_w, kTS, matrix_ks, matrix_s, & argument 308 TYPE(dbcsr_p_type), INTENT(INOUT) :: matrix_w local 497 CALL dbcsr_copy(matrix_w%matrix, pexsi_env%dbcsr_template_matrix_nonsym) 501 matrix_w=matrix_w, kTS=kTS) 586 SUBROUTINE pexsi_to_qs(ls_scf_env, qs_env, kTS, matrix_w) argument 591 OPTIONAL :: matrix_w local 613 CALL get_qs_env(qs_env, energy=energy, matrix_w=matrix_w_qs) 615 IF (PRESENT(matrix_w)) THEN [all …]
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H A D | qs_energy_init.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, matrix_w local 101 NULLIFY (ks_env, matrix_w, matrix_w_mp2, matrix_s, dft_control) 122 CALL dbcsr_allocate_matrix_set(matrix_w, nspin, nimg) 125 ALLOCATE (matrix_w(ispin, img)%matrix) 126 CALL dbcsr_copy(matrix_w(ispin, img)%matrix, matrix, name="W MATRIX") 127 CALL dbcsr_set(matrix_w(ispin, img)%matrix, 0.0_dp) 130 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w)
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H A D | qs_ks_types.F | 156 matrix_w, & component 352 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument 377 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local 441 IF (PRESENT(matrix_w)) matrix_w => get_1d_pointer(ks_env%matrix_w) 447 IF (PRESENT(matrix_w_kp)) matrix_w_kp => get_2d_pointer(ks_env%matrix_w) 608 … matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument 628 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local 677 IF (PRESENT(matrix_w)) CALL set_1d_pointer(ks_env%matrix_w, matrix_w) 678 IF (PRESENT(matrix_w_kp)) CALL set_2d_pointer(ks_env%matrix_w, matrix_w_kp) 790 CALL kpoint_transitional_release(ks_env%matrix_w)
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/dports/devel/boost-docs/boost_1_72_0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/devel/boost-python-libs/boost_1_72_0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/math/stanmath/math-4.2.0/lib/boost_1.75.0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/science/py-scipy/scipy-1.7.1/scipy/_lib/boost/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/bundled/boost-1.70.0/include/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/devel/boost-libs/boost_1_72_0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/math/py-pystan/pystan-2.19.0.0/pystan/stan/lib/stan_math/lib/boost_1.69.0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/devel/hyperscan/boost_1_75_0/boost/qvm/ |
H A D | mat_traits_defaults.hpp | 26 matrix_w struct 36 matrix_w<I+1,N>::write_element_idx(r,c,a); in write_element_idx() 42 matrix_w<N,N> struct 89 …return qvm_detail::matrix_w<0,mat_traits<mat_type>::rows*mat_traits<mat_type>::cols>::write_elemen… in write_element_idx()
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/dports/security/keybase/client-v5.7.1/shared/ios/Pods/boost-for-react-native/boost/qvm/ |
H A D | mat_index.hpp | 91 matrix_w struct 101 matrix_w<I+1,N>::write_element_idx(a,r,c); in write_element_idx() 107 matrix_w<N,N> struct 129 … return qvm_detail::matrix_w<0,mat_traits<A>::rows*mat_traits<A>::cols>::write_element_idx(a,r,c); in mat_index_write()
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