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Searched refs:ij_matrix (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsemi_empirical_int_utils.F1684 CPASSERT(ASSOCIATED(ij_matrix))
1791 ij_matrix%sp(k, l) = p(k, l)
2229 … v_d(1, ij, 2) = v_d(1, ij, 2) + ij_matrix%sp_d(1, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(1)
2230 … v_d(1, ij, 4) = v_d(1, ij, 4) + ij_matrix%sp_d(1, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(1)
2231 … v_d(1, ij, 7) = v_d(1, ij, 7) + ij_matrix%sp_d(1, k, 3)*wrepp + ij_matrix%sp(k, 3)*wrepp_d(1)
2233 … v_d(2, ij, 2) = v_d(2, ij, 2) + ij_matrix%sp_d(2, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(2)
2234 … v_d(2, ij, 4) = v_d(2, ij, 4) + ij_matrix%sp_d(2, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(2)
2235 … v_d(2, ij, 7) = v_d(2, ij, 7) + ij_matrix%sp_d(2, k, 3)*wrepp + ij_matrix%sp(k, 3)*wrepp_d(2)
2237 … v_d(3, ij, 2) = v_d(3, ij, 2) + ij_matrix%sp_d(3, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(3)
2238 … v_d(3, ij, 4) = v_d(3, ij, 4) + ij_matrix%sp_d(3, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(3)
[all …]
H A Dsemi_empirical_int_ana.F110 NULLIFY (ij_matrix)
123 CALL rotmat_create(ij_matrix)
170 core(4, n)*(ij_matrix%pp(ipp, 2, 2) + ij_matrix%pp(ipp, 3, 3))
175 core(8, n)*(ij_matrix%pd(idp, 2, 2) + ij_matrix%pd(idp, 3, 3))
181 core(9, n)*(ij_matrix%dd(idd, 2, 2) + ij_matrix%dd(idd, 3, 3)) + &
182 core(10, n)*(ij_matrix%dd(idd, 4, 4) + ij_matrix%dd(idd, 5, 5))
282 … core(10, n)*(ij_matrix%dd_d(1, idd, 4, 4) + ij_matrix%dd_d(1, idd, 5, 5))
289 … core(10, n)*(ij_matrix%dd_d(2, idd, 4, 4) + ij_matrix%dd_d(2, idd, 5, 5))
296 … core(10, n)*(ij_matrix%dd_d(3, idd, 4, 4) + ij_matrix%dd_d(3, idd, 5, 5))
317 CALL rotmat_release(ij_matrix)
[all …]
H A Dsemi_empirical_int_num.F95 NULLIFY (ij_matrix)
105 CALL rotmat_create(ij_matrix)
205 CALL rotmat_release(ij_matrix)
418 NULLIFY (ij_matrix)
426 CALL rotmat_create(ij_matrix)
452 tmp(m) = ij_matrix%sp(1, ind1)*core(2, n)
462 core(4, n)*(ij_matrix%pp(ipp, 2, 2) + ij_matrix%pp(ipp, 3, 3))
467 core(8, n)*(ij_matrix%pd(idp, 2, 2) + ij_matrix%pd(idp, 3, 3))
473 core(9, n)*(ij_matrix%dd(idd, 2, 2) + ij_matrix%dd(idd, 3, 3)) + &
474 core(10, n)*(ij_matrix%dd(idd, 4, 4) + ij_matrix%dd(idd, 5, 5))
[all …]
H A Dsemi_empirical_int_debug.F30 TYPE(rotmat_type), POINTER :: ij_matrix local
71 IF (.NOT. check_value(matrix_n%sp_d(j, k, i), ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
82 … IF (.NOT. check_value(matrix_n%pp_d(j, l, k, i), ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
95 … IF (.NOT. check_value(matrix_n%sd_d(j, k, i), ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
106 … IF (.NOT. check_value(matrix_n%pd_d(j, l, k, i), ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
118 … IF (.NOT. check_value(matrix_n%dd_d(j, l, k, i), ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
H A Dsemi_empirical_int_debug.h13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert)
20 TYPE(rotmat_type), POINTER :: ij_matrix
H A Dmp2.F887 ij_matrix local
1077 ALLOCATE (ij_matrix(Ni_occupied, Nj_occupied))
1079 ij_matrix = 0
1084 ij_matrix(i, j) = ij_matrix(i, j) + 1
1094 IF (ij_matrix(i, j) == 0) CYCLE
1100 DEALLOCATE (ij_matrix)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsemi_empirical_int_utils.F1684 CPASSERT(ASSOCIATED(ij_matrix))
1791 ij_matrix%sp(k, l) = p(k, l)
2229 … v_d(1, ij, 2) = v_d(1, ij, 2) + ij_matrix%sp_d(1, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(1)
2230 … v_d(1, ij, 4) = v_d(1, ij, 4) + ij_matrix%sp_d(1, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(1)
2231 … v_d(1, ij, 7) = v_d(1, ij, 7) + ij_matrix%sp_d(1, k, 3)*wrepp + ij_matrix%sp(k, 3)*wrepp_d(1)
2233 … v_d(2, ij, 2) = v_d(2, ij, 2) + ij_matrix%sp_d(2, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(2)
2234 … v_d(2, ij, 4) = v_d(2, ij, 4) + ij_matrix%sp_d(2, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(2)
2235 … v_d(2, ij, 7) = v_d(2, ij, 7) + ij_matrix%sp_d(2, k, 3)*wrepp + ij_matrix%sp(k, 3)*wrepp_d(2)
2237 … v_d(3, ij, 2) = v_d(3, ij, 2) + ij_matrix%sp_d(3, k, 1)*wrepp + ij_matrix%sp(k, 1)*wrepp_d(3)
2238 … v_d(3, ij, 4) = v_d(3, ij, 4) + ij_matrix%sp_d(3, k, 2)*wrepp + ij_matrix%sp(k, 2)*wrepp_d(3)
[all …]
H A Dsemi_empirical_int_ana.F110 NULLIFY (ij_matrix)
123 CALL rotmat_create(ij_matrix)
170 core(4, n)*(ij_matrix%pp(ipp, 2, 2) + ij_matrix%pp(ipp, 3, 3))
175 core(8, n)*(ij_matrix%pd(idp, 2, 2) + ij_matrix%pd(idp, 3, 3))
181 core(9, n)*(ij_matrix%dd(idd, 2, 2) + ij_matrix%dd(idd, 3, 3)) + &
182 core(10, n)*(ij_matrix%dd(idd, 4, 4) + ij_matrix%dd(idd, 5, 5))
282 … core(10, n)*(ij_matrix%dd_d(1, idd, 4, 4) + ij_matrix%dd_d(1, idd, 5, 5))
289 … core(10, n)*(ij_matrix%dd_d(2, idd, 4, 4) + ij_matrix%dd_d(2, idd, 5, 5))
296 … core(10, n)*(ij_matrix%dd_d(3, idd, 4, 4) + ij_matrix%dd_d(3, idd, 5, 5))
317 CALL rotmat_release(ij_matrix)
[all …]
H A Dsemi_empirical_int_num.F95 NULLIFY (ij_matrix)
105 CALL rotmat_create(ij_matrix)
205 CALL rotmat_release(ij_matrix)
418 NULLIFY (ij_matrix)
426 CALL rotmat_create(ij_matrix)
452 tmp(m) = ij_matrix%sp(1, ind1)*core(2, n)
462 core(4, n)*(ij_matrix%pp(ipp, 2, 2) + ij_matrix%pp(ipp, 3, 3))
467 core(8, n)*(ij_matrix%pd(idp, 2, 2) + ij_matrix%pd(idp, 3, 3))
473 core(9, n)*(ij_matrix%dd(idd, 2, 2) + ij_matrix%dd(idd, 3, 3)) + &
474 core(10, n)*(ij_matrix%dd(idd, 4, 4) + ij_matrix%dd(idd, 5, 5))
[all …]
H A Dsemi_empirical_int_debug.F30 TYPE(rotmat_type), POINTER :: ij_matrix local
71 IF (.NOT. check_value(matrix_n%sp_d(j, k, i), ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
82 … IF (.NOT. check_value(matrix_n%pp_d(j, l, k, i), ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
95 … IF (.NOT. check_value(matrix_n%sd_d(j, k, i), ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
106 … IF (.NOT. check_value(matrix_n%pd_d(j, l, k, i), ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
118 … IF (.NOT. check_value(matrix_n%dd_d(j, l, k, i), ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
H A Dsemi_empirical_int_debug.h13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert)
20 TYPE(rotmat_type), POINTER :: ij_matrix
H A Dmp2.F888 ij_matrix local
1078 ALLOCATE (ij_matrix(Ni_occupied, Nj_occupied))
1080 ij_matrix = 0
1085 ij_matrix(i, j) = ij_matrix(i, j) + 1
1095 IF (ij_matrix(i, j) == 0) CYCLE
1101 DEALLOCATE (ij_matrix)
/dports/science/hypre/hypre-2.23.0/src/matrix_matrix/
H A DHYPRE_BuildIJMatrixFromDistributedMatrix.c33 HYPRE_Int HYPRE_IJMatrixSetLocalStorageType(HYPRE_IJMatrix ij_matrix,
36 HYPRE_Int HYPRE_IJMatrixSetLocalSize(HYPRE_IJMatrix ij_matrix,
39 HYPRE_Int HYPRE_IJMatrixInsertRow( HYPRE_IJMatrix ij_matrix,
57 HYPRE_IJMatrix *ij_matrix, in HYPRE_BuildIJMatrixFromDistributedMatrix() argument
83 ij_matrix ); in HYPRE_BuildIJMatrixFromDistributedMatrix()
86 *ij_matrix, local_storage_type ); in HYPRE_BuildIJMatrixFromDistributedMatrix()
89 ierr = HYPRE_IJMatrixSetLocalSize( *ij_matrix, in HYPRE_BuildIJMatrixFromDistributedMatrix()
93 ierr = HYPRE_IJMatrixInitialize( *ij_matrix ); in HYPRE_BuildIJMatrixFromDistributedMatrix()
102 ierr = HYPRE_IJMatrixInsertRow( *ij_matrix, size, i, col_ind, values ); in HYPRE_BuildIJMatrixFromDistributedMatrix()
110 ierr = HYPRE_IJMatrixAssemble( *ij_matrix ); in HYPRE_BuildIJMatrixFromDistributedMatrix()
/dports/science/hypre/hypre-2.23.0/src/docs/usr-manual/
H A Dch-ij.rst48 HYPRE_IJMatrix ij_matrix;
58 HYPRE_IJMatrixCreate(comm, ilower, iupper, jlower, jupper, &ij_matrix);
59 HYPRE_IJMatrixSetObjectType(ij_matrix, HYPRE_PARCSR);
60 HYPRE_IJMatrixInitialize(ij_matrix);
63 HYPRE_IJMatrixSetValues(ij_matrix, nrows, ncols, rows, cols, values);
66 HYPRE_IJMatrixAddToValues(ij_matrix, nrows, ncols, rows, cols, values);
69 HYPRE_IJMatrixAssemble(ij_matrix);
70 HYPRE_IJMatrixGetObject(ij_matrix, (void **) &parcsr_matrix);
121 HYPRE_IJMatrixSetRowSizes(ij_matrix, sizes);