Merge pull request #116 from kohei-noda-qcrg/input-essential-variable…

…-class, close #115 Input essential variable class
RQC-HU · Nov 24, 2023 · 6f2049d · 6f2049d
2 parents b9be4a7 + 2384017
commit 6f2049d
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Showing 5 changed files with 104 additions and 34 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -25,7 +25,6 @@ if(MPI)
   add_compile_options(-DHAVE_MPI) # Add MPI preprocessor flag
 endif()
 
-# set(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "")
 if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel)
   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DINTEL -g -traceback -cpp -i8 -I$ENV{MKLROOT}/include -pad -mp1 -integer-size 64 -unroll -warn nounused -nogen-interface") # "-warn nounused" means "-warn all -warn nounused"
   set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -check -debug extended -debug-parameters -warn")
@@ -46,7 +45,6 @@ elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
   if(CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)
     set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch")
   endif()
-  # set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DGNU -fallow-argument-mismatch -g -fbacktrace -cpp -fdefault-integer-8 -m64 -I$ENV{MKLROOT}/include -Wall -Wno-unused-variable")
   set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -Wall -Wextra -Wimplicit-interface -fPIC -fmax-errors=1 -fcheck=all")
   set(CMAKE_Fortran_FLAGS_RELEASE "-O3")
   link_libraries(-fdefault-integer-8 -m64)

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -7,6 +7,7 @@ add_library(dcaspt2_module_global STATIC
 
 add_library(dcaspt2_module STATIC
   module_2integrals.f90
+  module_essential_input.f90
   module_file_manager.f90
   module_index_utils.f90
   module_intra.f90

diff --git a/src/module_error.f90 b/src/module_error.f90
@@ -15,7 +15,6 @@ subroutine stop_with_errorcode(errorcode)
 #ifdef HAVE_MPI
         call MPI_Barrier(MPI_COMM_WORLD, ierr)
 #endif
-        print *, "Exit with error", errorcode
 #ifdef INTEL
         call TRACEBACKQQ("Exit with error", errorcode)
 #endif

diff --git a/src/module_essential_input.f90 b/src/module_essential_input.f90
@@ -0,0 +1,70 @@
+module module_essential_input
+    use module_error, only: stop_with_errorcode
+    use module_global_variables, only: rank
+    implicit none
+    private
+    public :: add_essential_input, update_esesential_input, &
+              check_all_essential_inputs_specified, &
+              essential_inputs
+    type essential_input
+        character(:), allocatable :: name
+        logical :: is_specified
+    end type essential_input
+    type(essential_input), allocatable :: essential_inputs(:)
+contains
+
+    subroutine add_essential_input(name)
+        implicit none
+        character(*), intent(in) :: name
+        integer :: idx
+        type(essential_input), allocatable :: tmp(:)
+
+        if (.not. allocated(essential_inputs)) then
+            ! Allocate the first element
+            idx = 1
+            allocate (essential_inputs(idx))
+        else
+            ! Reallocate the array with new_size = current_size + 1
+            idx = size(essential_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)
+        end if
+        ! Add the name and default is_specified value
+        essential_inputs(idx)%name = trim(adjustl(name))
+        essential_inputs(idx)%is_specified = .false.
+    end subroutine add_essential_input
+
+    subroutine update_esesential_input(name, is_specified)
+        implicit none
+        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
+                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
+
+    subroutine check_all_essential_inputs_specified()
+        implicit none
+        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."
+                call stop_with_errorcode(1)
+            end if
+        end do
+    end subroutine check_all_essential_inputs_specified
+
+end module module_essential_input
diff --git a/src/read_input_module.f90 b/src/read_input_module.f90
@@ -6,14 +6,29 @@ 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_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
     integer, parameter :: input_intmax = 10**9, max_str_length = 500
+
 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("nroot")
+        call add_essential_input("selectroot")
+        call add_essential_input("totsym")
+        call add_essential_input("diracver")
+    end subroutine init_essential_variables
+
     subroutine read_input(unit_num)
         !=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!
         ! This subroutine is the entry point to read active.inp
@@ -22,14 +37,13 @@ subroutine read_input(unit_num)
         use module_index_utils, only: set_global_index
         implicit none
         integer, intent(in) :: unit_num
-        integer :: idx, iostat
+        integer :: iostat
         character(len=max_str_length) :: string
-        character(len=10), parameter :: essential_variable_names(8) = (/"ninact    ", "nact      ", "nsec      ", "nroot     ", &
-                                                                        "nelec     ", "selectroot", "totsym    ", "diracver  "/)
-        logical :: is_comment, is_config_sufficient, is_variable_filled(8) = &
-                   (/.false., .false., .false., .false., .false., .false., .false., .false./)
+        logical :: is_comment
         is_end = .false.
 
+        call init_essential_variables
+
         do while (.not. is_end) ! Read the input file until the "end" is found
             read (unit_num, "(a)", iostat=iostat) string
             if (iostat < 0) then
@@ -41,28 +55,17 @@ subroutine read_input(unit_num)
             end if
             call is_comment_line(string, is_comment)
             if (is_comment) cycle ! Read the next line
-            call check_input_type(unit_num, string, is_variable_filled)
+            call read_keyword_and_value(unit_num, string)
         end do
-        ! Check if the input is sufficient
-        is_config_sufficient = .true.
-        do idx = 1, size(is_variable_filled)
-            if (.not. is_variable_filled(idx)) then
-                if (rank == 0) print *, "ERROR: You must specify a variable ", trim(essential_variable_names(idx)), " before end."
-                is_config_sufficient = .false.
-            end if
-        end do
-        if (.not. is_config_sufficient) then! Error in input. Stop the Program
-            if (rank == 0) print *, "ERROR: Error in input, valiables you specified is insufficient!!. Stop the program."
-            call stop_with_errorcode(1)
-        end if
-        ! Set the global index (global_[ninact, nact, nsec]_[start, end])
+
+        call check_all_essential_inputs_specified
         call set_global_index
         ! Check the RAS configuration
         if (ras1_size /= 0 .or. ras2_size /= 0 .or. ras3_size /= 0) call check_ras_is_valid
 
     end subroutine read_input
 
-    subroutine check_input_type(unit_num, string, is_filled)
+    subroutine read_keyword_and_value(unit_num, string)
         !=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!
         ! This subroutine recognize the type of input that follows from the next line
         ! and calls the subroutine that we must call
@@ -73,37 +76,36 @@ subroutine check_input_type(unit_num, string, is_filled)
         character(*), intent(inout) :: string
         character(len=max_str_length) :: input
         logical :: is_comment
-        logical, intent(inout) :: is_filled(:)
         call lowercase(string)
-        select case (trim(string))
+        select case (trim(adjustl(string)))
 
         case ("ninact")
             call read_an_integer(unit_num, 0, input_intmax, ninact)
-            is_filled(1) = .true.
+            call update_esesential_input("ninact", .true.)
 
         case ("nact")
             call read_an_integer(unit_num, 0, input_intmax, nact)
-            is_filled(2) = .true.
+            call update_esesential_input("nact", .true.)
 
         case ("nsec")
             call read_an_integer(unit_num, 0, input_intmax, nsec)
-            is_filled(3) = .true.
+            call update_esesential_input("nsec", .true.)
 
         case ("nelec")
             call read_an_integer(unit_num, 0, input_intmax, nelec)
-            is_filled(4) = .true.
+            call update_esesential_input("nelec", .true.)
 
         case ("nroot")
             call read_an_integer(unit_num, 0, input_intmax, nroot)
-            is_filled(5) = .true.
+            call update_esesential_input("nroot", .true.)
 
         case ("selectroot")
             call read_an_integer(unit_num, 0, input_intmax, selectroot)
-            is_filled(6) = .true.
+            call update_esesential_input("selectroot", .true.)
 
         case ("totsym")
             call read_an_integer(unit_num, 0, input_intmax, totsym)
-            is_filled(7) = .true.
+            call update_esesential_input("totsym", .true.)
 
         case ("ncore")
             call read_an_integer(unit_num, 0, input_intmax, ncore)
@@ -120,7 +122,7 @@ subroutine check_input_type(unit_num, string, is_filled)
 
         case ("diracver")
             call read_an_integer(unit_num, 0, input_intmax, dirac_version)
-            is_filled(8) = .true.
+            call update_esesential_input("diracver", .true.)
 
         case ("nhomo")
             call read_an_integer(unit_num, 0, input_intmax, nhomo)
@@ -198,7 +200,7 @@ subroutine err_ivo_input
             call stop_with_errorcode(1)
         end subroutine err_ivo_input
 
-    end subroutine check_input_type
+    end subroutine read_keyword_and_value
 
     subroutine ras_read(unit_num, ras_list, ras_num)
         !=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!=!