Code uniformity changes (#200)

* Cleanup for triplets/timers/loggins/errors

Credit to ChatGPT

* Copy/construct pattern for solver parameters and permutations

* Cleanup + Examples

* Linting

* Example fixes

* Variable fixes

* Remove unused variable

* Comment typo fix

credit chatgpt

* Fix interface issue

* Additional cleanup

* Remove timers

* Fix missing in/out intent

* Explicit copy routine for triplet lists

* Additional include

* Don't used fixed shape

* Split up the multiply

* Generic error should be public

* Cleaner implementation of dense conversion

* Spacing

* Cleanup the matrix reduction module

* More assorted cleanup

* More cleanup

* Spacing fixes

* Last set of spacing issues

* lint

* lint

Examples/ComplexMatrix/main.f90

@@ -15,7 +15,8 @@ PROGRAM ComplexMatrix
        & PrintMatrix, CopyMatrix, WriteMatrixToMatrixMarket
   USE ProcessGridModule, ONLY : ConstructProcessGrid, DestructProcessGrid, &
        & IsRoot
-  USE SolverParametersModule, ONLY : SolverParameters_t
+  USE SolverParametersModule, ONLY : SolverParameters_t, &
+       & ConstructSolverParameters, DestructSolverParameters
   USE TripletListModule, ONLY : TripletList_r, DestructTripletList, &
        & GetTripletAt, TripletList_c, ConstructTripletList, &
        & AppendToTripletList, SymmetrizeTripletList
@@ -35,16 +36,16 @@ PROGRAM ComplexMatrix
   !! Temporary Variables
   CHARACTER(len=80) :: argument
   CHARACTER(len=80) :: argument_value
-  INTEGER :: counter
+  INTEGER :: II
   INTEGER :: provided, ierr
 
   !! Setup MPI
   CALL MPI_Init_thread(MPI_THREAD_SERIALIZED, provided, ierr)
 
   !! Process The Input
-  DO counter=1,COMMAND_ARGUMENT_COUNT(),2
-     CALL GET_COMMAND_ARGUMENT(counter,argument)
-     CALL GET_COMMAND_ARGUMENT(counter+1,argument_value)
+  DO II = 1, COMMAND_ARGUMENT_COUNT(), 2
+     CALL GET_COMMAND_ARGUMENT(II, argument)
+     CALL GET_COMMAND_ARGUMENT(II + 1, argument_value)
      SELECT CASE(argument)
      CASE('--input_file')
         input_file = argument_value
@@ -85,7 +86,7 @@ PROGRAM ComplexMatrix
   CALL ScaleMatrix(GMat, 0.5_NTREAL)
 
   !! Compute The Exponential
-  solver_parameters = SolverParameters_t(threshold_in=threshold)
+  CALL ConstructSolverParameters(solver_parameters, threshold_in=threshold)
   CALL ComputeExponential(GMat, ExMat, solver_parameters)
 
   !! Write To File
@@ -96,6 +97,7 @@ PROGRAM ComplexMatrix
   CALL DestructMatrix(GMat)
 
   !! Cleanup
+  CALL DestructSolverParameters(solver_parameters)
   IF (IsRoot()) THEN
      CALL DeactivateLogger
   END IF

Examples/GraphTheory/main.f90

@@ -11,7 +11,8 @@ PROGRAM GraphTheory
        & ConstructEmptyMatrix, FillMatrixFromTripletList, DestructMatrix, &
        & CopyMatrix, FillMatrixIdentity
   USE PSMatrixAlgebraModule, ONLY: IncrementMatrix
-  USE SolverParametersModule, ONLY : SolverParameters_t
+  USE SolverParametersModule, ONLY : SolverParameters_t, &
+       & ConstructSolverParameters, DestructSolverParameters
   USE TripletListModule, ONLY : TripletList_r, ConstructTripletList, &
        & SetTripletAt, AppendToTripletList
   USE TripletModule, ONLY : Triplet_r
@@ -42,17 +43,17 @@ PROGRAM GraphTheory
   !! Temporary Values
   CHARACTER(len=80) :: argument
   CHARACTER(len=80) :: argument_value
-  INTEGER :: counter
+  INTEGER :: II
 
   !! Setup MPI
   CALL MPI_Init_thread(MPI_THREAD_SERIALIZED, provided, ierr)
   CALL MPI_Comm_rank(MPI_COMM_WORLD, rank, ierr)
   CALL MPI_Comm_size(MPI_COMM_WORLD, total_processors, ierr)
 
   !! Process the input parameters.
-  DO counter=1,COMMAND_ARGUMENT_COUNT(),2
-     CALL GET_COMMAND_ARGUMENT(counter,argument)
-     CALL GET_COMMAND_ARGUMENT(counter+1,argument_value)
+  DO II = 1, COMMAND_ARGUMENT_COUNT(), 2
+     CALL GET_COMMAND_ARGUMENT(II, argument)
+     CALL GET_COMMAND_ARGUMENT(II + 1, argument_value)
      SELECT CASE(argument)
      CASE('--output_file')
         output_file = argument_value
@@ -97,7 +98,7 @@ PROGRAM GraphTheory
   CALL ExitSubLog
 
   !! Set Up The Solver Parameters.
-  solver_parameters = SolverParameters_t( be_verbose_in=.TRUE., &
+  CALL ConstructSolverParameters(solver_parameters, be_verbose_in=.TRUE., &
        & converge_diff_in=convergence_threshold, threshold_in=threshold)
 
   CALL DivideUpWork
@@ -121,6 +122,7 @@ PROGRAM GraphTheory
   IF (IsRoot()) THEN
      CALL DeactivateLogger
   END IF
+  CALL DestructSolverParameters(solver_parameters)
   CALL DestructProcessGrid
   CALL MPI_Finalize(ierr)
 CONTAINS!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -132,8 +134,8 @@ SUBROUTINE DivideUpWork()
        number_of_local_nodes = number_of_nodes - rank*number_of_local_nodes
     END IF
     ALLOCATE(local_nodes(number_of_local_nodes))
-    fillrow: DO counter=1,number_of_local_nodes
-       local_nodes(counter) = starting_node + (counter-1)
+    fillrow: DO II = 1, number_of_local_nodes
+       local_nodes(II) = starting_node + (II-1)
     END DO fillrow
     ending_node = local_nodes(number_of_local_nodes)
   END SUBROUTINE DivideUpWork
@@ -142,48 +144,48 @@ SUBROUTINE FillMatrix
     TYPE(TripletList_r) :: triplet_list
     TYPE(Triplet_r) :: temp_triplet
     INTEGER :: num_of_edges
-    INTEGER :: counter
+    INTEGER :: II
     INTEGER, DIMENSION(:), ALLOCATABLE :: extra_scratch
     REAL :: temporary
     INTEGER :: extra_source_node, extra_destination_node
 
     CALL ConstructTripletList(triplet_list)
 
     !! First add the connection between each node and itself.
-    fill_diagonal: DO counter=1, number_of_local_nodes
-       temp_triplet%index_row = local_nodes(counter)
-       temp_triplet%index_column = local_nodes(counter)
+    fill_diagonal: DO II = 1, number_of_local_nodes
+       temp_triplet%index_row = local_nodes(II)
+       temp_triplet%index_column = local_nodes(II)
        temp_triplet%point_value = 1
        CALL AppendToTripletList(triplet_list,temp_triplet)
     END DO fill_diagonal
 
     !! Now connections between nearest neighbors.
-    fill_neighbor: DO counter=1, number_of_local_nodes
-       temp_triplet%index_row = local_nodes(counter)
+    fill_neighbor: DO II = 1, number_of_local_nodes
+       temp_triplet%index_row = local_nodes(II)
        temp_triplet%point_value = 0.1
-       IF (local_nodes(counter) .EQ. 1) THEN
+       IF (local_nodes(II) .EQ. 1) THEN
           !! Right value
-          temp_triplet%index_column = local_nodes(counter) + 1
+          temp_triplet%index_column = local_nodes(II) + 1
           CALL AppendToTripletList(triplet_list,temp_triplet)
-       ELSE IF (local_nodes(counter) .EQ. number_of_nodes) THEN
+       ELSE IF (local_nodes(II) .EQ. number_of_nodes) THEN
           !! Left value
-          temp_triplet%index_column = local_nodes(counter) - 1
+          temp_triplet%index_column = local_nodes(II) - 1
           CALL AppendToTripletList(triplet_list,temp_triplet)
        ELSE
           !! Left value
-          temp_triplet%index_column = local_nodes(counter) - 1
+          temp_triplet%index_column = local_nodes(II) - 1
           CALL AppendToTripletList(triplet_list,temp_triplet)
           !! Right value
-          temp_triplet%index_column = local_nodes(counter) + 1
+          temp_triplet%index_column = local_nodes(II) + 1
           CALL AppendToTripletList(triplet_list,temp_triplet)
        END IF
     END DO fill_neighbor
 
     !! Finally the random extra connections.
     ALLOCATE(extra_scratch(number_of_nodes))
     extra_scratch = 0
-    counter = 1
-    DO WHILE(counter .LE. extra_connections)
+    II = 1
+    DO WHILE(II .LE. extra_connections)
        CALL RANDOM_NUMBER(temporary)
        extra_source_node = CEILING(temporary*number_of_nodes)
        CALL RANDOM_NUMBER(temporary)
@@ -195,7 +197,7 @@ SUBROUTINE FillMatrix
             & extra_source_node .NE. extra_destination_node .AND. &
             & extra_source_node .NE. extra_destination_node - 1 .AND. &
             & extra_source_node .NE. extra_destination_node + 1) THEN
-          counter = counter + 1
+          II = II + 1
           extra_scratch(extra_source_node) = 1
           extra_scratch(extra_destination_node) = 1
 

Examples/HydrogenAtom/main.f90

@@ -11,7 +11,8 @@ PROGRAM HydrogenAtom
        & ConstructEmptyMatrix, FillMatrixFromTripletList, CopyMatrix, &
        & FillMatrixIdentity
   USE PSMatrixAlgebraModule, ONLY : IncrementMatrix
-  USE SolverParametersModule, ONLY : SolverParameters_t
+  USE SolverParametersModule, ONLY : SolverParameters_t, &
+       & ConstructSolverParameters, DestructSolverParameters
   USE SquareRootSolversModule, ONLY : InverseSquareRoot
   USE TripletListModule, ONLY : TripletList_r, ConstructTripletList, &
        & AppendToTripletList
@@ -46,17 +47,17 @@ PROGRAM HydrogenAtom
   !! Temporary Variables
   CHARACTER(len=80) :: argument
   CHARACTER(len=80) :: argument_value
-  INTEGER :: counter
+  INTEGER :: II
 
   !! Setup MPI
   CALL MPI_Init_thread(MPI_THREAD_SERIALIZED, provided, ierr)
   CALL MPI_Comm_rank(MPI_COMM_WORLD, rank, ierr)
   CALL MPI_Comm_size(MPI_COMM_WORLD, total_processors, ierr)
 
   !! Process the input parameters.
-  DO counter=1,COMMAND_ARGUMENT_COUNT(),2
-     CALL GET_COMMAND_ARGUMENT(counter,argument)
-     CALL GET_COMMAND_ARGUMENT(counter+1,argument_value)
+  DO II = 1, COMMAND_ARGUMENT_COUNT(), 2
+     CALL GET_COMMAND_ARGUMENT(II, argument)
+     CALL GET_COMMAND_ARGUMENT(II+1, argument_value)
      SELECT CASE(argument)
      CASE('--convergence_threshold')
         READ(argument_value,*) convergence_threshold
@@ -95,7 +96,7 @@ PROGRAM HydrogenAtom
   CALL ExitSubLog
 
   !! Set Up The Solver Parameters.
-  solver_parameters = SolverParameters_t( be_verbose_in=.TRUE., &
+  CALL ConstructSolverParameters(solver_parameters, be_verbose_in=.TRUE., &
        & converge_diff_in=convergence_threshold, threshold_in=threshold)
 
   !! Divide The Work Amongst Processors.
@@ -131,6 +132,7 @@ PROGRAM HydrogenAtom
   IF (IsRoot()) THEN
      CALL DeactivateLogger
   END IF
+  CALL DestructSolverParameters(solver_parameters)
   CALL DestructProcessGrid
   CALL MPI_Finalize(ierr)
 CONTAINS!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -142,8 +144,8 @@ SUBROUTINE DivideUpWork()
        local_grid_points = grid_points - rank*local_grid_points
     END IF
     ALLOCATE(local_rows(local_grid_points))
-    fillrow: DO counter=1,local_grid_points
-       local_rows(counter) = start_row + (counter-1)
+    fillrow: DO II = 1, local_grid_points
+       local_rows(II) = start_row + (II-1)
     END DO fillrow
   END SUBROUTINE DivideUpWork
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -156,23 +158,23 @@ SUBROUTINE ConstructLinearSpace()
 
     !! Fill in the x_values
     local_x_start = x_start + (start_row-1) * grid_spacing
-    fill: DO counter=1,local_grid_points
-       x_values(counter) = local_x_start + (counter-1)*grid_spacing
+    fill: DO II = 1, local_grid_points
+       x_values(II) = local_x_start + (II-1)*grid_spacing
     END DO fill
   END SUBROUTINE ConstructLinearSpace
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   SUBROUTINE FillKineticEnergy()
     !! Local Variables
     TYPE(TripletList_r) :: triplet_list
-    INTEGER :: counter
+    INTEGER :: II
     TYPE(Triplet_r) :: temp_value
 
     CALL ConstructTripletList(triplet_list)
 
     !! Fill The Triplet List.
-    fill: DO counter = 1, local_grid_points
+    fill: DO II = 1, local_grid_points
        !! Stencil point 1.
-       temp_value%index_row = start_row + counter - 1
+       temp_value%index_row = start_row + II - 1
        IF (temp_value%index_row .GT. 2) THEN
           temp_value%index_column = temp_value%index_row - 2
           temp_value%point_value  = (-0.5)*(-1.0/(12.0*grid_spacing**2))
@@ -207,14 +209,14 @@ END SUBROUTINE FillKineticEnergy
   SUBROUTINE FillPotentialEnergy()
     !! Local Variables
     TYPE(TripletList_r) :: triplet_list
-    INTEGER :: counter
+    INTEGER :: II
     TYPE(Triplet_r) :: temp_value
 
     CALL ConstructTripletList(triplet_list)
-    fill: DO counter = 1, local_grid_points
-       temp_value%index_row = start_row + counter - 1
-       temp_value%index_column = start_row + counter - 1
-       temp_value%point_value = -1.0/ABS(x_values(counter))
+    fill: DO II = 1, local_grid_points
+       temp_value%index_row = start_row + II - 1
+       temp_value%index_column = start_row + II - 1
+       temp_value%point_value = -1.0/ABS(x_values(II))
        CALL AppendToTripletList(triplet_list, temp_value)
     END DO fill
     CALL FillMatrixFromTripletList(PotentialEnergy, triplet_list)

Examples/MatrixMaps/main.f90

@@ -19,7 +19,7 @@ PROGRAM MatrixMapsProgram
   !! Temporary Variables
   CHARACTER(len=80) :: argument
   CHARACTER(len=80) :: argument_value
-  INTEGER :: counter
+  INTEGER :: II
   INTEGER :: provided, ierr
   INTEGER :: rank
 
@@ -28,9 +28,9 @@ PROGRAM MatrixMapsProgram
   CALL MPI_Comm_rank(MPI_COMM_WORLD,rank, ierr)
 
   !! Process the input parameters.
-  DO counter=1,COMMAND_ARGUMENT_COUNT(),2
-     CALL GET_COMMAND_ARGUMENT(counter,argument)
-     CALL GET_COMMAND_ARGUMENT(counter+1,argument_value)
+  DO II = 1, COMMAND_ARGUMENT_COUNT(), 2
+     CALL GET_COMMAND_ARGUMENT(II, argument)
+     CALL GET_COMMAND_ARGUMENT(II+1, argument_value)
      SELECT CASE(argument)
      CASE('--input_matrix')
         input_matrix = argument_value

Examples/OverlapMatrix/main.f90

@@ -10,7 +10,8 @@ PROGRAM OverlapExample
        & DestructProcessGrid
   USE PSMatrixModule, ONLY : Matrix_ps, ConstructEmptyMatrix, &
        & WriteMatrixToMatrixMarket, FillMatrixFromTripletList, DestructMatrix
-  USE SolverParametersModule, ONLY : SolverParameters_t
+  USE SolverParametersModule, ONLY : SolverParameters_t, &
+       & ConstructSolverParameters, DestructSolverParameters
   USE SquareRootSolversModule, ONLY : InverseSquareRoot
   USE TimerModule, ONLY : RegisterTimer, StartTimer, StopTimer, PrintAllTimers
   USE TripletListModule, ONLY : TripletList_r, ConstructTripletList, &
@@ -41,17 +42,17 @@ PROGRAM OverlapExample
   CHARACTER(len=80) :: argument
   CHARACTER(len=80) :: argument_value
   INTEGER :: column_counter, row_counter
-  INTEGER :: counter
+  INTEGER :: ARGII
   REAL(ntreal) :: integral_value
 
   !! Setup MPI
   CALL MPI_Init_thread(MPI_THREAD_SERIALIZED, provided, ierr)
   CALL MPI_Comm_rank(MPI_COMM_WORLD,rank, ierr)
 
   !! Process the input parameters.
-  DO counter=1,COMMAND_ARGUMENT_COUNT(),2
-     CALL GET_COMMAND_ARGUMENT(counter,argument)
-     CALL GET_COMMAND_ARGUMENT(counter+1,argument_value)
+  DO ARGII = 1, COMMAND_ARGUMENT_COUNT(), 2
+     CALL GET_COMMAND_ARGUMENT(ARGII, argument)
+     CALL GET_COMMAND_ARGUMENT(ARGII + 1, argument_value)
      SELECT CASE(argument)
      CASE('--basis_functions')
         READ(argument_value,*) basis_functions
@@ -126,7 +127,7 @@ PROGRAM OverlapExample
   !! Set Up The Solver Parameters.
   CALL ConstructRandomPermutation(permutation, &
        & Overlap%logical_matrix_dimension)
-  solver_parameters = SolverParameters_t(&
+  CALL ConstructSolverParameters(solver_parameters, &
        & converge_diff_in=convergence_threshold, threshold_in=threshold, &
        & BalancePermutation_in=permutation, be_verbose_in=.TRUE.)
 
@@ -144,6 +145,7 @@ PROGRAM OverlapExample
   CALL DestructPermutation(permutation)
   CALL DestructMatrix(Overlap)
   CALL DestructMatrix(ISQOverlap)
+  CALL DestructSolverParameters(solver_parameters)
 
   !! Cleanup
   IF (IsRoot()) THEN