diff --git a/src/colvar_methods.F b/src/colvar_methods.F index 9847d0fa16..ca5b35cba0 100644 --- a/src/colvar_methods.F +++ b/src/colvar_methods.F @@ -3040,7 +3040,6 @@ CONTAINS dedxia = zcb*dedyt - ycb*dedzt dedyia = xcb*dedzt - zcb*dedxt dedzia = ycb*dedxt - xcb*dedyt - dedzia = ycb*dedxt - xcb*dedyt dedxib = yca*dedzt - zca*dedyt + zdc*dedyu - ydc*dedzu dedyib = zca*dedxt - xca*dedzt + xdc*dedzu - zdc*dedxu dedzib = xca*dedyt - yca*dedxt + ydc*dedxu - xdc*dedyu @@ -3050,6 +3049,19 @@ CONTAINS dedxid = zcb*dedyu - ycb*dedzu dedyid = xcb*dedzu - zcb*dedxu dedzid = ycb*dedxu - xcb*dedyu + ELSE + dedxia = 0.0_dp + dedyia = 0.0_dp + dedzia = 0.0_dp + dedxib = 0.0_dp + dedyib = 0.0_dp + dedzib = 0.0_dp + dedxic = 0.0_dp + dedyic = 0.0_dp + dedzic = 0.0_dp + dedxid = 0.0_dp + dedyid = 0.0_dp + dedzid = 0.0_dp ENDIF ! colvar%ss = e diff --git a/src/fist_nonbond_force.F b/src/fist_nonbond_force.F index 842039bf09..a9dedf4322 100644 --- a/src/fist_nonbond_force.F +++ b/src/fist_nonbond_force.F @@ -338,6 +338,8 @@ CONTAINS rab_list(1:3, 2) = 0.0_dp rab_list(1:3, 3) = 0.0_dp rab_list(1:3, 4) = rab_ss(1:3) + cell_v(1:3) + ELSE + rab_list(:, :) = 0.0_dp END IF ! Compute the term only if all the pairs (cc,cs,sc,ss) are within the cut-off Check_terms: DO i = 1, 4 @@ -354,6 +356,7 @@ CONTAINS rab_com = rab_cc shell_a = 0 shell_b = 0 + rab_list(:, :) = 0.0_dp END IF rab_com = rab_com + cell_v rab2_com = rab_com(1)**2 + rab_com(2)**2 + rab_com(3)**2 diff --git a/src/force_fields_input.F b/src/force_fields_input.F index f93afc8b9f..cdcb6cffda 100644 --- a/src/force_fields_input.F +++ b/src/force_fields_input.F @@ -1099,6 +1099,8 @@ CONTAINS ! Get the 6 coefficients of the 5th-order polynomial -> x(1:6) ! and the 4 coefficients of the 3rd-order polynomial -> x(7:10) x(:) = MATMUL(p_inv(:, :), v(:)) + ELSE + x(:) = 0.0_dp END IF CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut) diff --git a/src/moments_utils.F b/src/moments_utils.F index 2a3036a1c4..08f881d6bf 100644 --- a/src/moments_utils.F +++ b/src/moments_utils.F @@ -98,6 +98,7 @@ CONTAINS CASE (use_mom_ref_com) rpoint = 0._dp mtot = 0._dp + center(:) = 0._dp IF (do_molecule) THEN mass_low = -HUGE(mass_low) ! fold the molecule around the heaviest atom in the molecule @@ -141,6 +142,7 @@ CONTAINS CASE (use_mom_ref_coac) rpoint = 0._dp ztot = 0._dp + center(:) = 0._dp IF (do_molecule) THEN mass_low = -HUGE(mass_low) ! fold the molecule around the heaviest atom in the molecule diff --git a/src/mulliken.F b/src/mulliken.F index 9c78513b2c..6679e7a67f 100644 --- a/src/mulliken.F +++ b/src/mulliken.F @@ -524,8 +524,8 @@ CONTAINS CPASSERT(ASSOCIATED(p_matrix_kp)) CPASSERT(ASSOCIATED(s_matrix_kp)) - nspin = SIZE(p_matrix) - CALL dbcsr_get_info(s_matrix, nblkrows_total=nblock) + nspin = SIZE(p_matrix_kp, 1) + CALL dbcsr_get_info(s_matrix_kp(1, 1)%matrix, nblkrows_total=nblock) ALLOCATE (charges(nblock, nspin), charges_im(nblock, nspin)) charges = 0.0_dp diff --git a/src/pw/dct.F b/src/pw/dct.F index 5ba3bee22a..ddbfe3b8b6 100644 --- a/src/pw/dct.F +++ b/src/pw/dct.F @@ -1104,6 +1104,9 @@ CONTAINS CASE (neumannZ) maxn_sendrecv = 1 shf_yesno = (/0, 0, 1/) + CASE DEFAULT + CPABORT("Unknown neumann direction") + shf_yesno = (/0, 0, 0/) END SELECT ALLOCATE (pcs_bnds(2, 3, maxn_sendrecv)) diff --git a/src/qs_grid_atom.F b/src/qs_grid_atom.F index 8257048e0f..e86253868d 100644 --- a/src/qs_grid_atom.F +++ b/src/qs_grid_atom.F @@ -474,6 +474,8 @@ CONTAINS rm(2) = SUM(int_grid%batch(ig)%rco(2, 1:np)) rm(3) = SUM(int_grid%batch(ig)%rco(3, 1:np)) rm(1:3) = rm(1:3)/REAL(np, KIND=dp) + ELSE + rm(:) = 0.0_dp END IF int_grid%batch(ig)%rcenter(1:3) = rm(1:3) dmax = 0.0_dp diff --git a/src/qs_tddfpt2_subgroups.F b/src/qs_tddfpt2_subgroups.F index 2569a629c1..cd8092d500 100644 --- a/src/qs_tddfpt2_subgroups.F +++ b/src/qs_tddfpt2_subgroups.F @@ -139,19 +139,19 @@ MODULE qs_tddfpt2_subgroups ! ************************************************************************************************** TYPE mgrid_saved_parameters !> create commensurate grids - LOGICAL :: commensurate_mgrids + LOGICAL :: commensurate_mgrids = .FALSE. !> create real-space grids - LOGICAL :: realspace_mgrids + LOGICAL :: realspace_mgrids = .FALSE. !> do not perform load balancing - LOGICAL :: skip_load_balance + LOGICAL :: skip_load_balance = .FALSE. !> cutoff value at the finest grid level - REAL(KIND=dp) :: cutoff + REAL(KIND=dp) :: cutoff = 0.0_dp !> inverse scale factor - REAL(KIND=dp) :: progression_factor + REAL(KIND=dp) :: progression_factor = 0.0_dp !> relative cutoff - REAL(KIND=dp) :: relative_cutoff + REAL(KIND=dp) :: relative_cutoff = 0.0_dp !> list of explicitly given cutoff values - REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff + REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL() END TYPE mgrid_saved_parameters CONTAINS diff --git a/tools/conventions/conventions.supp b/tools/conventions/conventions.supp index 98a0702389..1efe9691b5 100644 --- a/tools/conventions/conventions.supp +++ b/tools/conventions/conventions.supp @@ -56,14 +56,18 @@ dumpdcd.F: Found STOP statement in procedure "abort_program" dumpdcd.F: Found STOP statement in procedure "dumpdcd" dumpdcd.F: Found WRITE statement with hardcoded unit in "abort_program" dumpdcd.F: Found WRITE statement with hardcoded unit in "print_help" +dumpdcd.F: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[0].ubound' is used uninitialized [-Wuninitialized] +dumpdcd.F: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[1].stride' is used uninitialized [-Wuninitialized] +dumpdcd.F: 'MEM[(struct array02_real(kind=8) &)&s].dim[0].ubound' is used uninitialized [-Wuninitialized] +dumpdcd.F: 'MEM[(struct array02_real(kind=8) &)&s_pbc].dim[0].ubound' is used uninitialized [-Wuninitialized] +dumpdcd.F: 'MEM[(struct array02_real(kind=8) &)&s_pbc].dim[1].stride' is used uninitialized [-Wuninitialized] +dumpdcd.F: 's.dim[1].stride' is used uninitialized [-Wuninitialized] eip_silicon.F: Found OPEN statement in procedure "eip_bazant_silicon" eip_silicon.F: Found OPEN statement in procedure "eip_lenosky_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_bazant_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_lenosky_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_b" eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_l" -eri_mme_lattice_summation.F: '__var_14_matmul.dim[0].lbound' is used uninitialized in this function [-Wuninitialized] -eri_mme_lattice_summation.F: '__var_14_matmul.dim[0].ubound' is used uninitialized in this function [-Wuninitialized] et_coupling_proj.F: Routine INFOG2L called with an implicit interface. extended_system_init.F: Found WRITE statement with hardcoded unit in "init_barostat_variables" farming_methods.F: Found CLOSE statement in procedure "farming_parse_input"