Fix / suppress uninitialized variables

src/colvar_methods.F

@@ -3040,7 +3040,6 @@ SUBROUTINE torsion_colvar(colvar, cell, subsys, particles, no_riemann_sheet_op)
          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 @@ SUBROUTINE torsion_colvar(colvar, cell, subsys, particles, no_riemann_sheet_op)
          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

src/fist_nonbond_force.F

@@ -338,6 +338,8 @@ SUBROUTINE force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, &
                      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 @@ SUBROUTINE force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, &
                   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

src/force_fields_input.F

@@ -1099,6 +1099,8 @@ SUBROUTINE read_b4_section(nonbonded, section, start)
             ! 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)

src/moments_utils.F

@@ -98,6 +98,7 @@ SUBROUTINE get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref
       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 @@ SUBROUTINE get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref
       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

src/mulliken.F

@@ -524,8 +524,8 @@ SUBROUTINE mulliken_charges_akp(p_matrix_kp, s_matrix_kp, para_env, particle_set
       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
 

src/pw/dct.F

@@ -1104,6 +1104,9 @@ SUBROUTINE expansion_bounds(pw_grid, neumann_directions, srcs_expand, flipg_stat
       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))

src/qs_grid_atom.F

@@ -474,6 +474,8 @@ SUBROUTINE initialize_atomic_grid(int_grid, nr, na, rmax, quadrature, iunit)
             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

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

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"