/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | semi_empirical_int_utils.F | 1684 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 …]
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H A D | semi_empirical_int_ana.F | 110 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 …]
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H A D | semi_empirical_int_num.F | 95 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 …]
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H A D | semi_empirical_int_debug.F | 30 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
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H A D | semi_empirical_int_debug.h | 13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert) 20 TYPE(rotmat_type), POINTER :: ij_matrix
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H A D | mp2.F | 887 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | semi_empirical_int_utils.F | 1684 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 …]
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H A D | semi_empirical_int_ana.F | 110 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 …]
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H A D | semi_empirical_int_num.F | 95 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 …]
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H A D | semi_empirical_int_debug.F | 30 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
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H A D | semi_empirical_int_debug.h | 13 SUBROUTINE check_rotmat_der( sepi, sepj, rjiv, ij_matrix, do_invert) 20 TYPE(rotmat_type), POINTER :: ij_matrix
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H A D | mp2.F | 888 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)
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/dports/science/hypre/hypre-2.23.0/src/matrix_matrix/ |
H A D | HYPRE_BuildIJMatrixFromDistributedMatrix.c | 33 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()
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/dports/science/hypre/hypre-2.23.0/src/docs/usr-manual/ |
H A D | ch-ij.rst | 48 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);
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