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Searched refs:S_mat (Results 1 – 19 of 19) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Det_coupling.F75 REAL(KIND=dp), DIMENSION(2, 2) :: S_mat, tmp_mat, U, W_mat local
216 S_mat(1, 1) = 1.0_dp
217 S_mat(2, 2) = 1.0_dp
218 S_mat(2, 1) = Sda
219 S_mat(1, 2) = Sda
227 CALL diamat_all(S_mat, eigenv, .TRUE.)
232 tmp_mat = MATMUL(U, TRANSPOSE(S_mat))
233 U = MATMUL(S_mat, tmp_mat)
247 S_mat = MATMUL(W_mat, (tmp_mat))
248 W_mat = MATMUL(TRANSPOSE(tmp_mat), S_mat)
H A Dqs_fb_filter_matrix_methods.F93 S_mat, & argument
197 S_mat, &
208 S_mat, &
254 S_mat, & argument
372 CALL fb_com_atom_pairs_gather_blks(S_mat, &
398 S_mat, &
463 S_mat, & argument
611 CALL fb_atmatrix_calc_size(S_mat, &
618 CALL fb_atmatrix_construct(S_mat, &
779 S_mat, & argument
[all …]
H A Dmixed_cdft_utils.F1855 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H_mat, H_offdiag, S_mat, S_offdiag local
1859 ALLOCATE (H_mat(n, n), S_mat(n, n))
1865 S_mat(:, :) = 0.0_dp
1871 S_mat(k, k) = 1.0_dp
1929 S_mat(i, j) = S_offdiag(1, 1)
1930 S_mat(j, i) = S_mat(i, j)
1942 … S_mat(irow:irow + SIZE(H_offdiag, 1) - 1, icol:icol + SIZE(H_offdiag, 2) - 1) = S_offdiag(:, :)
1943 …S_mat(icol:icol + SIZE(H_offdiag, 2) - 1, irow:irow + SIZE(H_offdiag, 1) - 1) = TRANSPOSE(S_offdia…
1989 CALL mixed_cdft_result_type_set(mixed_cdft%results, H=H_mat, S=S_mat)
1991 DEALLOCATE (H_mat, S_mat)
H A Dmixed_cdft_methods.F1599 ALLOCATE (S_mat(nforce_eval, nforce_eval))
1601 S_mat(istate, istate) = 1.0_dp
1605 S_mat(istate, jstate) = Sda(ipermutation)
1606 S_mat(jstate, istate) = Sda(ipermutation)
1611 CALL diamat_all(S_mat, eigenv, .TRUE.)
1623 tmp_mat(:, :) = MATMUL(tmp_mat, TRANSPOSE(S_mat))
1624 S_mat(:, :) = MATMUL(S_mat, tmp_mat) ! S^(-1/2)
1626 DEALLOCATE (eigenv, tmp_mat, S_mat)
1824 S_mat(:, :) = mixed_cdft%results%S(:, :)
1831 S_mat_copy(:, :) = S_mat(:, :)
[all …]
H A Dqs_fb_env_methods.F271 S_mat=matrix_s(1)%matrix, &
283 S_mat=matrix_s(1)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Det_coupling.F75 REAL(KIND=dp), DIMENSION(2, 2) :: S_mat, tmp_mat, U, W_mat local
216 S_mat(1, 1) = 1.0_dp
217 S_mat(2, 2) = 1.0_dp
218 S_mat(2, 1) = Sda
219 S_mat(1, 2) = Sda
227 CALL diamat_all(S_mat, eigenv, .TRUE.)
232 tmp_mat = MATMUL(U, TRANSPOSE(S_mat))
233 U = MATMUL(S_mat, tmp_mat)
247 S_mat = MATMUL(W_mat, (tmp_mat))
248 W_mat = MATMUL(TRANSPOSE(tmp_mat), S_mat)
H A Dqs_fb_filter_matrix_methods.F93 S_mat, & argument
197 S_mat, &
208 S_mat, &
254 S_mat, & argument
372 CALL fb_com_atom_pairs_gather_blks(S_mat, &
398 S_mat, &
463 S_mat, & argument
611 CALL fb_atmatrix_calc_size(S_mat, &
618 CALL fb_atmatrix_construct(S_mat, &
779 S_mat, & argument
[all …]
H A Dmixed_cdft_utils.F1855 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H_mat, H_offdiag, S_mat, S_offdiag local
1859 ALLOCATE (H_mat(n, n), S_mat(n, n))
1865 S_mat(:, :) = 0.0_dp
1871 S_mat(k, k) = 1.0_dp
1929 S_mat(i, j) = S_offdiag(1, 1)
1930 S_mat(j, i) = S_mat(i, j)
1942 … S_mat(irow:irow + SIZE(H_offdiag, 1) - 1, icol:icol + SIZE(H_offdiag, 2) - 1) = S_offdiag(:, :)
1943 …S_mat(icol:icol + SIZE(H_offdiag, 2) - 1, irow:irow + SIZE(H_offdiag, 1) - 1) = TRANSPOSE(S_offdia…
1989 CALL mixed_cdft_result_type_set(mixed_cdft%results, H=H_mat, S=S_mat)
1991 DEALLOCATE (H_mat, S_mat)
H A Dmixed_cdft_methods.F1598 ALLOCATE (S_mat(nforce_eval, nforce_eval))
1600 S_mat(istate, istate) = 1.0_dp
1604 S_mat(istate, jstate) = Sda(ipermutation)
1605 S_mat(jstate, istate) = Sda(ipermutation)
1610 CALL diamat_all(S_mat, eigenv, .TRUE.)
1622 tmp_mat(:, :) = MATMUL(tmp_mat, TRANSPOSE(S_mat))
1623 S_mat(:, :) = MATMUL(S_mat, tmp_mat) ! S^(-1/2)
1625 DEALLOCATE (eigenv, tmp_mat, S_mat)
1823 S_mat(:, :) = mixed_cdft%results%S(:, :)
1830 S_mat_copy(:, :) = S_mat(:, :)
[all …]
H A Dqs_fb_env_methods.F271 S_mat=matrix_s(1)%matrix, &
283 S_mat=matrix_s(1)%matrix, &
/dports/biology/gemma/GEMMA-0.98.3/src/
H A Dvc.cpp1315 size_t n_vc = S_mat->size1; in CalcVCss()
1615 LUDecomp(S_mat, pmt, &sig); in CalcVChe()
1616 LUInvert(S_mat, pmt, Si_mat); in CalcVChe()
1718 gsl_matrix_free(S_mat); in CalcVChe()
2066 gsl_matrix_memcpy(S_mat, S2); in CalcVCacl()
2068 gsl_matrix_add(S_mat, S1); in CalcVCacl()
2073 LUDecomp(S_mat, pmt, &sig); in CalcVCacl()
2126 gsl_matrix_memcpy(S_mat, S2); in CalcVCacl()
2129 LUDecomp(S_mat, pmt, &sig); in CalcVCacl()
2130 LUInvert(S_mat, pmt, Si_mat); in CalcVCacl()
[all …]
H A Dvc.h84 const gsl_vector *qvar_vec, const gsl_matrix *S_mat,
92 void CalcVCss(const gsl_matrix *Vq, const gsl_matrix *S_mat,
125 const gsl_matrix *XtXWz, const gsl_matrix *S_mat,
H A Dgemma_io.h175 void ReadFile_ref(const string &file_ref, gsl_matrix *S_mat,
179 void ReadFile_mref(const string &file_mref, gsl_matrix *S_mat,
H A Dgemma_io.cpp3980 ReadFile_matrix(Sfile, S_mat, Svar_mat); in ReadFile_ref()
4089 gsl_matrix_set_zero(S_mat); in ReadFile_mref()
4094 gsl_matrix *S_sub = gsl_matrix_safe_alloc(S_mat->size1, S_mat->size2); in ReadFile_mref()
4122 for (size_t i = 0; i < S_mat->size1; i++) { in ReadFile_mref()
4124 for (size_t j = 0; j < S_mat->size2; j++) { in ReadFile_mref()
4134 gsl_matrix_add(S_mat, S_sub); in ReadFile_mref()
4139 for (size_t i = 0; i < S_mat->size1; i++) { in ReadFile_mref()
4144 for (size_t j = i; j < S_mat->size2; j++) { in ReadFile_mref()
4150 d = gsl_matrix_get(S_mat, i, j) / (d1 * d2); in ReadFile_mref()
4151 gsl_matrix_set(S_mat, i, j, d); in ReadFile_mref()
[all …]
H A Dgemma.cpp1951 gsl_matrix_view S_mat = gsl_matrix_submatrix(S, 0, 0, cPar.n_vc, cPar.n_vc); in BatchRun() local
1972 cPar.CalcS(mapRS2wA, mapRS2wK, W, A, K, &S_mat.matrix, &Svar_mat.matrix, in BatchRun()
2135 gsl_matrix_view S_mat = in BatchRun() local
2161 cPar.CalcS(mapRS2wA, mapRS2wK, W, A, K, &S_mat.matrix, &Svar_mat.matrix, in BatchRun()
2170 CalcVCss(Vq, &S_mat.matrix, &Svar_mat.matrix, q, &s_vec.vector, in BatchRun()
2193 cPar.CalcS(mapRS2wA, mapRS2wK, W, A, K, &S_mat.matrix, &Svar_mat.matrix, in BatchRun()
2202 CalcVCss(Vq, &S_mat.matrix, &Svar_mat.matrix, q, &s_vec.vector, in BatchRun()
2262 gsl_matrix_view S_mat = in BatchRun() local
2281 ReadFile_ref(cPar.file_ref, &S_mat.matrix, &Svar_mat.matrix, s_ref, in BatchRun()
2284 ReadFile_mref(cPar.file_mref, &S_mat.matrix, &Svar_mat.matrix, s_ref, in BatchRun()
[all …]
/dports/science/py-dipy/dipy-1.4.1/dipy/reconst/
H A Dmapmri.py291 self.S_mat, self.T_mat, self.U_mat = mapmri_STU_reg_matrices(
352 self.ind_mat, mu, self.S_mat, self.T_mat, self.U_mat)
910 self.model.S_mat, self.model.T_mat, self.model.U_mat)
1960 def mapmri_laplacian_reg_matrix(ind_mat, mu, S_mat, T_mat, U_mat): argument
2001 S_mat[x[i], x[j]] * U_mat[y[i], y[j]] * U_mat[z[i], z[j]] +\
2003 S_mat[y[i], y[j]] * U_mat[z[i], z[j]] * U_mat[x[i], x[j]] +\
2005 S_mat[z[i], z[j]] * U_mat[x[i], x[j]] * U_mat[y[i], y[j]] +\
H A Dqtdmri.py255 self.S_mat, self.T_mat, self.U_mat = (
329 self.ind_mat, us, ut, self.S_mat, self.T_mat, self.U_mat,
410 self.ind_mat, us, ut, self.S_mat, self.T_mat, self.U_mat,
1031 self.model.S_mat, self.model.T_mat, self.model.U_mat,
1487 S_mat=None, T_mat=None, U_mat=None, argument
1503 if S_mat is None or T_mat is None or U_mat is None:
1505 S_mat, T_mat, U_mat = mapmri.mapmri_STU_reg_matrices(radial_order)
1508 S_mat, T_mat, U_mat)
/dports/science/py-dipy/dipy-1.4.1/dipy/reconst/tests/
H A Dtest_mapmri.py492 mapm.ind_mat, mapfit.mu, mapm.S_mat,
585 S_mat, T_mat, U_mat = mapmri.mapmri_STU_reg_matrices(radial_order)
587 ind_mat, mu, S_mat, T_mat, U_mat)
730 mapmod_laplacian_gcv.ind_mat, mu, mapmod_laplacian_gcv.S_mat,
H A Dtest_qtdmri.py314 S_mat, T_mat, U_mat = mapmri.mapmri_STU_reg_matrices(radial_order)
317 ind_mat, us, ut, S_mat, T_mat, U_mat,