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/dports/biology/seqan1/seqan-1.3.1/seqan/find_motif/
H A Dem_algorithm.h196 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()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_matrix_w.F73 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)
H A Dpexsi_types.F94 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)
H A Dqs_force.F218 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 …]
H A Dqs_energy_utils.F97 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)
H A Dqs_local_properties.F96 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, :)
H A Dpexsi_methods.F225 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
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H A Dqs_energy_init.F96 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_matrix_w.F73 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)
H A Dpexsi_types.F94 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)
H A Dqs_force.F217 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 …]
H A Dqs_energy_utils.F97 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)
H A Dqs_local_properties.F96 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, :)
H A Dpexsi_methods.F225 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
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H A Dqs_energy_init.F96 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)
H A Dqs_ks_types.F156 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)
/dports/devel/boost-docs/boost_1_72_0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/devel/boost-python-libs/boost_1_72_0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/math/stanmath/math-4.2.0/lib/boost_1.75.0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/science/py-scipy/scipy-1.7.1/scipy/_lib/boost/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/bundled/boost-1.70.0/include/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/devel/boost-libs/boost_1_72_0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/math/py-pystan/pystan-2.19.0.0/pystan/stan/lib/stan_math/lib/boost_1.69.0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/devel/hyperscan/boost_1_75_0/boost/qvm/
H A Dmat_traits_defaults.hpp26 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()
/dports/security/keybase/client-v5.7.1/shared/ios/Pods/boost-for-react-native/boost/qvm/
H A Dmat_index.hpp91 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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