15 optimisation methods above o0 break accuracy of evaluator unit test

CMakeLists.txt

@@ -236,6 +236,7 @@ target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Parallel>:${OPTIMFLAGS
 target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Parallel>:${MPFLAGS}>")
 target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Dev>:${DEVFLAGS}>")
 target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Debug>:${DEBUGFLAGS}>")
+target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Debug>:${WARNFLAGS}>")
 target_compile_options(${PROJECT_NAME} PUBLIC "$<$<CONFIG:Release>:${PYTHONFLAGS}>")
 
 

app/inputs.f90

@@ -60,15 +60,13 @@ subroutine set_global_vars()
     implicit none
 
     ! Local variables
-    integer :: iostat
-    !! I/O status.
     integer :: i,j
     !! Loop indices.
     integer :: nseed
     !! Number of random seed values.
-    character(1024) :: pattern,buffer,flag,input_file
+    character(1024) :: buffer, flag, input_file
     !! Character variables.
-    logical :: skip, empty, filefound
+    logical :: skip, empty
     !! Logical variables.
     integer, dimension(:), allocatable :: seed_arr 
     !! Random seed array.
@@ -179,11 +177,9 @@ subroutine read_input_file(file_name)
     !! Number of species and bonds.
     integer :: iostat, unit, l_pos, r_pos
     !! I/O status, unit, left and right positions.
-    character(1) :: fs
-    !! Field separator.
     character(32) :: pair
     !! Pair of elements.
-    character(1024) :: stoichiometry, elements, database, buffer, energies, &
+    character(1024) :: stoichiometry, database, buffer, energies, &
          bond_radii
     !! Strings buffers to hold input values (usually derived types).
     real(real12), dimension(3) :: width, sigma
@@ -192,10 +188,6 @@ subroutine read_input_file(file_name)
     !! Placement method probabilities.
     character(50), dimension(3) :: cutoff_min, cutoff_max
     !! Cutoff values for distribution functions.
-    integer, allocatable, dimension(:) :: stoichiometry_list
-    !! Stoichiometry list.
-    character(3), allocatable, dimension(:) :: element_list
-    !! Element list.
 
 
     !---------------------------------------------------------------------------

app/main.f90

@@ -47,7 +47,7 @@ program raffle_program
   case(1)
      call get_next_directory(trim(output_dir), itmp1, next_dir)
      write(*,'("Running iteration ",I0,&
-          " of host-based random structure search for ",I0," structures")' &
+          &" of host-based random structure search for ",I0," structures")' &
      ) itmp1 + 1, num_structures
   case default
      call stop_program("Invalid option")

app/mod_read_structures.f90

@@ -45,8 +45,6 @@ function get_evolved_gvectors_from_data(input_dir, &
     !! Optional. The format of the input files. Default is vasprun.xml.
 
     ! Local variables
-    character(256) :: name
-    !! The name of the structure file.
     integer :: i, j
     !! Loop indices.
     integer :: ifile_format
@@ -62,12 +60,10 @@ function get_evolved_gvectors_from_data(input_dir, &
     logical :: success
     !! Boolean for success of file operations.
 
-    integer :: xml_unit, unit
+    integer :: unit
     !! File units.
     integer :: iostat
     !! I/O status.
-    integer :: num_files
-    !! The number of files in the input directories.
     type(basis_type) :: basis
     !! The basis of the structure.
     character(256), dimension(:), allocatable :: structure_list

src/fortran/lib/mod_atom_adder.f90

@@ -72,6 +72,7 @@ function add_atom_void(grid, grid_offset, basis, atom_ignore_list, viable) &
     ! ... largest void space
     !---------------------------------------------------------------------------
     viable = .false.
+    best_location = 0._real12
     best_location_bond = -huge(1._real12)
     do i = 0, grid(1) - 1, 1
        do j = 0, grid(2) - 1, 1
@@ -209,7 +210,7 @@ function add_atom_walk( gvector_container, &
     !! Random number.
     real(real12), dimension(3) :: rvec1, abc
     !! Random vector and lattice constants.
-    integer :: crude_norm
+    real(real12) :: crude_norm
     !! Crude normalisation.
     real(real12) :: site_value, test_value
     !! Viability values.
@@ -639,7 +640,7 @@ subroutine update_gridpoints_and_viability(points, gvector_container, basis, &
     !! List of atoms to ignore (i.e. indices of atoms not yet placed).
 
     ! Local variables
-    integer :: i, j, k, l, is, ia
+    integer :: i, j, is
     !! Loop indices.
     integer :: num_points
     !! Number of gridpoints.

src/fortran/lib/mod_constants.f90

@@ -5,9 +5,9 @@ module constants
   !! library.
   implicit none
   integer, parameter, public :: real12 = Selected_real_kind(6,37)!(15,307)
-  real(real12), parameter, public :: pi = 4.D0*atan(1._real12)
-  real(real12), parameter, public :: c = 0.26246582250210965422D0
-  real(real12), parameter, public :: c_vasp = 0.262465831D0
+  real(real12), parameter, public :: pi = 4._real12 * atan(1._real12)
+  real(real12), parameter, public :: c = 0.26246582250210965422_real12
+  real(real12), parameter, public :: c_vasp = 0.262465831_real12
   real(real12), parameter, public :: INF = huge(0._real12)
   complex(real12), parameter, public :: imag=(0._real12, 1._real12)
   integer, public :: verbose = 0

src/fortran/lib/mod_evaluator.f90

@@ -50,8 +50,6 @@ function evaluate_point( gvector_container, &
     !! Loop counters.
     integer :: num_2body, num_3body, num_4body
     !! Number of 2-, 3- and 4-body interactions.
-    real(real12) :: contribution
-    !! Contribution to the viability map
     real(real12) :: viability_2body
     !! Viability of the test point for 2-body interactions.
     real(real12) :: viability_3body, viability_4body
@@ -385,8 +383,6 @@ function evaluate_4body_contributions( gvector_container, &
     !! Loop indices.
     integer :: bin
     !! Bin for the distribution function.
-    real(real12) :: contribution
-    !! Contribution to the viability map.
     integer :: num_4body_local
     !! Number of 4-body interactions local to the current atom triplet.
 

src/fortran/lib/mod_evolver.f90

@@ -769,7 +769,7 @@ subroutine read(this, file)
     ! Local variables
     integer :: unit
     !! File unit.
-    integer :: i, j
+    integer :: j
     !! Loop indices.
     integer :: iostat
     !! I/O status.
@@ -957,8 +957,6 @@ subroutine add(this, system)
     !! Loop index.
     integer :: num_structures_previous
     !! Number of structures in the container before adding the system.
-    character(128) :: buffer
-    !! Buffer for writing messages.
     character(256) :: stop_msg
     !! Error message.
 
@@ -1058,6 +1056,7 @@ subroutine set_element_info(this)
     !---------------------------------------------------------------------------
     ! get list of species in dataset
     !---------------------------------------------------------------------------
+    allocate(element_list(0))
     element_list = [ this%system(1)%element_symbols ]
     do i = 2, size(this%system),1
        element_list = [ element_list, this%system(i)%element_symbols ]
@@ -1115,6 +1114,7 @@ subroutine update_element_info(this)
     !---------------------------------------------------------------------------
     ! get list of species in dataset
     !---------------------------------------------------------------------------
+    allocate(element_list(0))
     element_list = [ this%system(1)%element_symbols ]
     do i = 2, size(this%system),1
        element_list = [ element_list, this%system(i)%element_symbols ]
@@ -1301,12 +1301,10 @@ subroutine set_bond_info(this)
     !! Parent of the procedure. Instance of distribution functions container.
 
     ! Local variables
-    integer :: i, j, k, idx1, idx2
+    integer :: i, j
     !! Loop index.
     integer :: num_elements, num_pairs
     !! Number of elements and pairs.
-    real(real12) :: radius
-    !! Average of covalent radii.
     logical :: success
     !! Success flag.
 
@@ -1366,8 +1364,6 @@ subroutine set_bond_radius_to_default(elements)
     !! Index of the elements in the element database.
     real(real12) :: radius, radius1, radius2
     !! Average of covalent radii.
-    character(256) :: stop_msg
-    !! Error message.
 
 
     write(0,*) 'WARNING: No bond data for element pair ', &
@@ -1444,6 +1440,7 @@ subroutine update_bond_info(this)
    !----------------------------------------------------------------------------
    ! get list of element pairs in dataset
    !----------------------------------------------------------------------------
+   allocate(element_list(0))
    element_list = [ this%system(1)%element_symbols ]
    do i = 2, size(this%system),1
       element_list = [ element_list, this%system(i)%element_symbols ]
@@ -1896,7 +1893,6 @@ subroutine set_gvector_to_default(this, body, index)
                           bonds , &
                           this%nbins(1), eta, this%width(1), &
                           this%cutoff_min(1), &
-                          ( this%cutoff_max(1) - this%cutoff_min(1) ), &
                           scale_list = [ 1._real12 ] &
        )
     elseif( body .eq. 3 )then
@@ -1933,8 +1929,6 @@ subroutine evolve(this, system)
          best_energy_pair_old, &
          best_energy_per_species_old
     !! Old best energies.
-    real(real12), dimension(:), allocatable :: height
-    !! Height of the g-vectors.
     integer, dimension(:,:), allocatable :: idx_list
     !! Index list for the element pairs in a system.
     real(real12), dimension(:,:), allocatable :: tmp_df
@@ -1944,6 +1938,8 @@ subroutine evolve(this, system)
     integer, dimension(:), allocatable :: host_idx_list
 
 
+    weight = 1._real12
+
     !---------------------------------------------------------------------------
     ! if present, add the system to the container
     !---------------------------------------------------------------------------
@@ -2231,9 +2227,9 @@ subroutine evolve(this, system)
    this%num_evaluated = this%num_evaluated + num_evaluated
 
    this%viability_3body_default = sum( this%total%df_3body ) / &
-        size( this%total%df_3body )
+        real( size( this%total%df_3body ), real12 )
    this%viability_4body_default = sum( this%total%df_4body ) / &
-        size( this%total%df_4body )
+        real( size( this%total%df_4body ), real12 )
 
   end subroutine evolve
 !###############################################################################
@@ -2279,17 +2275,11 @@ subroutine calculate(this, basis, &
     !! Tolerance for the distance between atoms for 3- and 4-body.
 
 
-    !! @note
-    !! Defaults for distribution function parametsr are randomly chosen for now.
-    !! @endnote
-
-    integer :: bin
-    !! Bin index and maximum number of steps.
-    integer :: i, j, b, itmp1, idx
+    integer :: i, b, itmp1, idx
     !! Loop index.
     integer :: is, js, ia, ja, ka, la
     !! Loop index.
-    integer :: num_pairs!, num_angles
+    integer :: num_pairs
     !! Number of pairs and angles.
     real(real12) :: bondlength
     !! Temporary real variables.
@@ -2299,10 +2289,8 @@ subroutine calculate(this, basis, &
     !! Extended basis of the system.
     type(extended_basis_type) :: neighbour_basis
     !! Basis for storing neighbour data.
-    real(real12), dimension(3) :: eta, limit
+    real(real12), dimension(3) :: eta
     !! Parameters for the distribution functions.
-    real(real12), dimension(3) :: vtmp1, vtmp2, vtmp3, diff
-    !! Temporary real arrays.
     real(real12), allocatable, dimension(:) :: angle_list, bondlength_list, &
          distance
     !! Temporary real arrays.
@@ -2339,7 +2327,6 @@ subroutine calculate(this, basis, &
     else
        nbins_ = 1 + nint( (cutoff_max_ - cutoff_min_)/width_ )
     end if
-    limit = cutoff_max_ - cutoff_min_
     if(present(radius_distance_tol))then
        radius_distance_tol_ = radius_distance_tol
     else
@@ -2555,7 +2542,7 @@ subroutine calculate(this, basis, &
                           bondlength_list(:itmp1), &
                           nbins_(1), eta(1), width_(1), &
                           cutoff_min_(1), &
-                          limit(1), scale_list = distance(:itmp1) &
+                          scale_list = distance(:itmp1) &
                      )
                 this%weight_pair(pair_index(is, js)) = &
                      this%weight_pair(pair_index(is, js)) + &
@@ -2610,7 +2597,7 @@ subroutine calculate(this, basis, &
           this%df_3body(:,is) = this%df_3body(:,is) + &
                get_gvector( angle_list, &
                             nbins_(2), eta(2), width_(2), &
-                            cutoff_min_(2), limit(2), &
+                            cutoff_min_(2), &
                             scale_list = distance &
                )
           deallocate( angle_list, distance )
@@ -2652,7 +2639,7 @@ subroutine calculate(this, basis, &
           this%df_4body(:,is) = this%df_4body(:,is) + &
                get_gvector( angle_list, &
                             nbins_(3), eta(3), width_(3), &
-                            cutoff_min_(3), limit(3), &
+                            cutoff_min_(3), &
                             scale_list = distance &
                )
           deallocate( angle_list, distance )
@@ -2691,15 +2678,15 @@ end subroutine calculate
 
 
 !###############################################################################
-  function get_gvector(value_list, nbins, eta, width, cutoff_min, limit, &
+  function get_gvector(value_list, nbins, eta, width, cutoff_min, &
        scale_list ) result(gvector)
     !! Calculate the angular distribution function for a list of values.
     implicit none
 
     ! Arguments
     integer, intent(in) :: nbins
     !! Number of bins for the distribution functions.
-    real(real12), intent(in) :: eta, width, cutoff_min, limit
+    real(real12), intent(in) :: eta, width, cutoff_min
     !! Parameters for the distribution functions.
     real(real12), dimension(:), intent(in) :: value_list
     !! List of angles.

src/fortran/lib/mod_generator.f90

@@ -450,7 +450,7 @@ module function generate_structure( &
     !! Verbosity level.
 
     ! Local variables
-    integer :: i, j, iplaced, void_ticker
+    integer :: iplaced, void_ticker
     !! Loop counters.
     integer :: num_insert_atoms
     !! Number of atoms to insert.

src/fortran/lib/mod_misc.f90

@@ -112,6 +112,7 @@ function sort_str_order(list,lcase) result(order)
     !! Order of the sorted list.
 
     charlen = len(list(1))
+    lcase_ = .false.
     if(present(lcase))then
        if(lcase)then
           lcase_ = lcase
@@ -121,8 +122,6 @@ function sort_str_order(list,lcase) result(order)
              list(i) = to_upper(list(i))
           end do
        end if
-    else
-       lcase_ = .false.
     end if
 
     allocate(torder(size(list)))
@@ -216,6 +215,8 @@ subroutine rsort1D(arr1,arr2,reverse)
     ! Local variables
     integer :: i,dim,loc
     !! Loop index.
+    integer :: ibuff
+    !! Buffer for swapping elements.
     real(real12) :: rbuff
     !! Buffer for swapping elements.
     logical :: reverse_
@@ -240,9 +241,9 @@ subroutine rsort1D(arr1,arr2,reverse)
        arr1(loc) = rbuff
 
        if(present(arr2)) then
-          rbuff=arr2(i)
-          arr2(i)=arr2(loc)
-          arr2(loc)=rbuff
+          ibuff     = arr2(i)
+          arr2(i)   = arr2(loc)
+          arr2(loc) = ibuff
        end if
     end do