module_essential_input: encapsulate essential inputs in a container type

src/module_essential_input.F90

@@ -3,99 +3,113 @@ module module_essential_input
     use module_global_variables, only: rank
     implicit none
     private
-    public :: add_essential_input, update_esesential_input, &
-              check_all_essential_inputs_specified, &
-              get_essential_input_idx, essential_input_is_specified, &
-              essential_inputs, essential_input
+    public :: essential_input, essential_inputs_container
+
     type essential_input
         character(:), allocatable :: name
         logical :: is_specified
     end type essential_input
-    type(essential_input), allocatable :: essential_inputs(:)
+
+    ! Use a derived type to encapsulate the essential inputs array
+    type essential_inputs_container
+        type(essential_input), allocatable :: inputs(:)
+    contains
+        procedure :: add_essential_input
+        procedure :: update_essential_input
+        procedure :: check_all_essential_inputs_specified
+        procedure :: get_essential_input_idx
+        procedure :: essential_input_is_specified
+    end type essential_inputs_container
+
 contains
 
-    subroutine add_essential_input(name)
+    subroutine add_essential_input(this, name)
         implicit none
+        class(essential_inputs_container), intent(inout) :: this
         character(*), intent(in) :: name
         integer :: idx
         type(essential_input), allocatable :: tmp(:)
 
-        if (.not. allocated(essential_inputs)) then
+        if (.not. allocated(this%inputs)) then
             ! Allocate the first element
             idx = 1
-            allocate (essential_inputs(idx))
+            allocate (this%inputs(idx))
         else
             ! Reallocate the array with new_size = current_size + 1
-            idx = size(essential_inputs, 1) + 1
+            idx = size(this%inputs, 1) + 1
             allocate (tmp(idx))
-            tmp(1:idx - 1) = essential_inputs
-            ! essential_inputs is reallocated with size = idx
-            call move_alloc(tmp, essential_inputs)
+            tmp(1:idx - 1) = this%inputs
+            ! this%inputs is reallocated with size = idx
+            call move_alloc(tmp, this%inputs)
         end if
         ! Add the name and default is_specified value
-        essential_inputs(idx)%name = trim(adjustl(name))
-        essential_inputs(idx)%is_specified = .false.
+        this%inputs(idx)%name = trim(adjustl(name))
+        this%inputs(idx)%is_specified = .false.
     end subroutine add_essential_input
 
-    subroutine update_esesential_input(name, is_specified)
+    subroutine update_essential_input(this, name, is_specified)
         implicit none
+        class(essential_inputs_container), intent(inout) :: this
         character(*), intent(in) :: name
         logical, intent(in) :: is_specified
         integer :: idx
         character(:), allocatable :: trimmed_name
 
         ! Search the name in essential_inputs
         trimmed_name = trim(adjustl(name))
-        do idx = 1, size(essential_inputs, 1)
-            if (essential_inputs(idx)%name == trimmed_name) then
-                essential_inputs(idx)%is_specified = is_specified
+        do idx = 1, size(this%inputs, 1)
+            if (this%inputs(idx)%name == trimmed_name) then
+                this%inputs(idx)%is_specified = is_specified
                 return
             end if
         end do
         ! If the name is not found, it is an error.
         if (rank == 0) print *, "ERROR: Unknown input: ", trimmed_name
         call stop_with_errorcode(1)
-    end subroutine update_esesential_input
+    end subroutine update_essential_input
 
-    subroutine check_all_essential_inputs_specified()
+    subroutine check_all_essential_inputs_specified(this)
         implicit none
+        class(essential_inputs_container), intent(in) :: this
         integer :: idx
-        do idx = 1, size(essential_inputs, 1)
-            if (.not. essential_inputs(idx)%is_specified) then
-                if (rank == 0) print *, "ERROR: You must specify a variable '", trim(essential_inputs(idx)%name), "' before end."
+        do idx = 1, size(this%inputs, 1)
+            if (.not. this%inputs(idx)%is_specified) then
+                if (rank == 0) print *, "ERROR: You must specify a variable '", trim(this%inputs(idx)%name), "' before end."
                 call stop_with_errorcode(1)
             end if
         end do
     end subroutine check_all_essential_inputs_specified
 
-    function get_essential_input_idx(name) result(idx)
+    function get_essential_input_idx(this, name) result(idx)
         implicit none
+        class(essential_inputs_container), intent(in) :: this
         character(*), intent(in) :: name
         integer :: i, idx
         character(:), allocatable :: trimmed_name
 
         trimmed_name = trim(adjustl(name))
-        do i = 1, size(essential_inputs, 1)
-            if (essential_inputs(i)%name == trimmed_name) then
+        do i = 1, size(this%inputs, 1)
+            if (this%inputs(i)%name == trimmed_name) then
                 idx = i
                 return ! Found, return idx
             end if
         end do
         idx = -1 ! Not found
     end function get_essential_input_idx
 
-    function essential_input_is_specified(name) result(is_specified)
+    function essential_input_is_specified(this, name) result(is_specified)
         implicit none
+        class(essential_inputs_container), intent(in) :: this
         character(*), intent(in) :: name
         logical :: is_specified
         integer :: idx
 
-        idx = get_essential_input_idx(name)
+        idx = get_essential_input_idx(this, name)
         if (idx == -1) then
             if (rank == 0) print *, "ERROR: Unknown input: ", trim(adjustl(name))
             call stop_with_errorcode(1)
         end if
-        is_specified = essential_inputs(idx)%is_specified
+        is_specified = this%inputs(idx)%is_specified
     end function essential_input_is_specified
 
 end module module_essential_input

src/read_cidata.F90

@@ -15,19 +15,19 @@ subroutine read_cidata
     integer :: ninact_read, nact_read, nsec_read, nelec_read, nroot_read, totsym_read
     integer(kind=int64), allocatable :: dict_cas_idx_values(:)
     real(8), allocatable    :: ecas(:)
+    type(essential_inputs_container) :: container
 
-    if (allocated(essential_inputs)) deallocate (essential_inputs)
-    call add_essential_input("ninact")
-    call add_essential_input("nact")
-    call add_essential_input("nsec")
-    call add_essential_input("nelec")
-    call add_essential_input("ndet")
-    call add_essential_input("nroot")
-    call add_essential_input("totsym")
-    call add_essential_input("ecas")
-    call add_essential_input("dict_cas_idx_values")
-    call add_essential_input("ci_coefficients")
-    call add_essential_input("end")
+    call container%add_essential_input("ninact")
+    call container%add_essential_input("nact")
+    call container%add_essential_input("nsec")
+    call container%add_essential_input("nelec")
+    call container%add_essential_input("ndet")
+    call container%add_essential_input("nroot")
+    call container%add_essential_input("totsym")
+    call container%add_essential_input("ecas")
+    call container%add_essential_input("dict_cas_idx_values")
+    call container%add_essential_input("ci_coefficients")
+    call container%add_essential_input("end")
 
     write (chr_totsym, *) totsym
     filename = "CIDATA_sym"//trim(adjustl(chr_totsym))
@@ -49,52 +49,52 @@ subroutine read_cidata
                 if (rank == 0) print *, "Error: ninact in cidata file is not equal to ninact in input file."
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("nact")
             read (unit) nact_read
             if (nact_read /= nact) then
                 if (rank == 0) print *, "Error: nact in cidata file is not equal to nact in input file."
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("nsec")
             read (unit) nsec_read
             if (nsec_read /= nsec) then
                 if (rank == 0) print *, "Error: nsec in cidata file is not equal to nsec in input file."
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("nelec")
             read (unit) nelec_read
             if (nelec_read /= nelec) then
                 if (rank == 0) print *, "Error: nelec in cidata file is not equal to nelec in input file."
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("ndet")
             read (unit) ndet
             if (ndet < 0) then
                 if (rank == 0) print *, "Error: Invalid ndet in cidata file. ndet = ", ndet
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("nroot")
             read (unit) nroot_read
             if (nroot_read < 0) then
                 if (rank == 0) print *, "Error: Invalid nroot in cidata file. nroot = ", nroot_read
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("totsym")
             read (unit) totsym_read
             if (totsym_read /= totsym) then
                 if (rank == 0) print *, "Error: Invalid totsym in cidata file. totsym in cidata = ", totsym_read, &
                     " totsym = ", totsym
                 call stop_with_errorcode(1)
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("ecas")
-            if (.not. essential_input_is_specified("nroot")) then
+            if (.not. container%essential_input_is_specified("nroot")) then
                 if (rank == 0) print *, "Error: ecas detected before nroot."
                 call stop_with_errorcode(1)
             end if
@@ -104,9 +104,9 @@ subroutine read_cidata
             read (unit) ecas
             eigen(:) = ecas(1:nroot_read) + ecore
             deallocate (ecas)
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("dict_cas_idx_values")
-            if (.not. essential_input_is_specified("ndet")) then
+            if (.not. container%essential_input_is_specified("ndet")) then
                 if (rank == 0) print *, "Error: dict_cas_idx_values detected before ndet."
                 call stop_with_errorcode(1)
             end if
@@ -119,13 +119,13 @@ subroutine read_cidata
                 call add(dict_cas_idx_reverse, dict_cas_idx_values(i), int(i, kind=int64))
             end do
             deallocate (dict_cas_idx_values)
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("ci_coefficients")
-            if (.not. essential_input_is_specified("ndet")) then
+            if (.not. container%essential_input_is_specified("ndet")) then
                 if (rank == 0) print *, "Error: ci_coefficients detected before ndet."
                 call stop_with_errorcode(1)
             end if
-            if (.not. essential_input_is_specified("nroot")) then
+            if (.not. container%essential_input_is_specified("nroot")) then
                 if (rank == 0) print *, "Error: ci_coefficients detected before nroot."
                 call stop_with_errorcode(1)
             end if
@@ -138,18 +138,17 @@ subroutine read_cidata
                 read (unit) cir
                 read (unit) cii
             end if
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
         case ("end")
-            call update_esesential_input(trim(adjustl(key)), .true.)
+            call container%update_essential_input(trim(adjustl(key)), .true.)
             exit
         case default
             if (rank == 0) print *, "Error: Unknown keyword in cidata file."
             call stop_with_errorcode(1)
         end select
     end do
 
-    call check_all_essential_inputs_specified
-    deallocate (essential_inputs)
+    call container%check_all_essential_inputs_specified()
     close (unit)
 
 end subroutine read_cidata

src/read_input_module.F90

@@ -6,25 +6,25 @@ module read_input_module
 !
 ! This is a utility module that interpret and parse input strings.
 !=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!
-    use module_essential_input, only: add_essential_input, update_esesential_input, &
-                                      check_all_essential_inputs_specified, essential_inputs
+    use module_essential_input
     use module_global_variables, only: rank, len_convert_int_to_chr
     use module_error, only: stop_with_errorcode
     implicit none
     private
     public read_input, check_substring, ras_read, lowercase, uppercase
     logical is_end, set_caspt2_ciroots
     integer, parameter :: input_intmax = 10**9, max_str_length = 500
+    type(essential_inputs_container) :: container
 
 contains
 
     subroutine init_essential_variables
-        call add_essential_input(".ninact")
-        call add_essential_input(".nact")
-        call add_essential_input(".nsec")
-        call add_essential_input(".nelec")
-        call add_essential_input(".diracver")
-        call add_essential_input(".subprograms")
+        call container%add_essential_input(".ninact")
+        call container%add_essential_input(".nact")
+        call container%add_essential_input(".nsec")
+        call container%add_essential_input(".nelec")
+        call container%add_essential_input(".diracver")
+        call container%add_essential_input(".subprograms")
     end subroutine init_essential_variables
 
     subroutine print_input_file(unit_num)
@@ -86,7 +86,7 @@ subroutine read_input(unit_num, bypass_reqired_file_check)
             call read_keyword_and_value(unit_num, string)
         end do
 
-        call check_all_essential_inputs_specified
+        call container%check_all_essential_inputs_specified()
         call set_global_index
         call set_mdcint_scheme
         call check_ciroots_set
@@ -112,19 +112,19 @@ subroutine read_keyword_and_value(unit_num, string)
 
         case (".ninact")
             call read_an_integer(unit_num, ".ninact", 0, input_intmax, ninact)
-            call update_esesential_input(".ninact", .true.)
+            call container%update_essential_input(".ninact", .true.)
 
         case (".nact")
             call read_an_integer(unit_num, ".nact", 0, input_intmax, nact)
-            call update_esesential_input(".nact", .true.)
+            call container%update_essential_input(".nact", .true.)
 
         case (".nsec")
             call read_an_integer(unit_num, ".nsec", 0, input_intmax, nsec)
-            call update_esesential_input(".nsec", .true.)
+            call container%update_essential_input(".nsec", .true.)
 
         case (".nelec")
             call read_an_integer(unit_num, ".nelec", 0, input_intmax, nelec)
-            call update_esesential_input(".nelec", .true.)
+            call container%update_essential_input(".nelec", .true.)
 
         case (".caspt2_ciroots")
             call read_caspt2_ciroots(unit_num)
@@ -145,7 +145,7 @@ subroutine read_keyword_and_value(unit_num, string)
 
         case (".diracver")
             call read_an_integer(unit_num, ".diracver", 0, input_intmax, dirac_version)
-            call update_esesential_input(".diracver", .true.)
+            call container%update_essential_input(".diracver", .true.)
 
         case (".nhomo")
             call read_an_integer(unit_num, ".nhomo", 0, input_intmax, nhomo)
@@ -209,15 +209,15 @@ subroutine read_keyword_and_value(unit_num, string)
 
         case (".subprograms")
             call read_subprograms(unit_num)
-            call update_esesential_input(".subprograms", .true.)
+            call container%update_essential_input(".subprograms", .true.)
 
         case (".countndet")
             docountndet = .true.
             ! .countndet just calls the search_cas_configuration subroutine, so it is not a subprogram,
             ! but if .countndet is specified, the other subroutines will be skipped.
             ! Therefore, if .countndet is specified, .subprograms doesn't need to be specified.
             ! Thus, we set essential input "subprograms" to .true.
-            call update_esesential_input(".subprograms", .true.)
+            call container%update_essential_input(".subprograms", .true.)
 
         case (".end")
             is_end = .true.