rename CIMAT to CIDATA

src/CMakeLists.txt

@@ -70,7 +70,7 @@ add_executable(r4dcaspt2ocoexe
   one_e_exct.f90
   r4dcaspt2_tra.f90
   ras_det_check.f90
-  read_cimat.f90
+  read_cidata.f90
   read_mrconee.f90
   prtoutfock.f90
   sdet.f90

src/casci.f90

@@ -14,15 +14,15 @@ SUBROUTINE casci
     use module_time
     Implicit NONE
 
-    integer :: j0, j, i0, irec, unit_cimat
+    integer :: j0, j, i0, irec, unit_cidata
     real(8) :: cutoff_threshold
 
     complex*16, allocatable :: mat_complex(:, :) ! For complex
     real(8), allocatable    :: mat_real(:, :) ! For realonly
     real(8), allocatable    :: ecas(:)
     character(:), allocatable  :: filename
     character(len=len_convert_int_to_chr) :: chr_root
-    character(len=cimat_key_size) :: key
+    character(len=cidata_key_size) :: key
     integer :: dict_cas_idx_size, idx
     integer, allocatable :: keys(:), vals(:)
     type(time_type) :: tmp_start_time, tmp_end_time
@@ -112,45 +112,45 @@ SUBROUTINE casci
         end if
         Call memminus(KIND(mat_complex), SIZE(mat_complex), 2); Deallocate (mat_complex)
     end if
-    ! write CI matrix to CIMAT file
+    ! write CI matrix to the CIDATA file
     if (rank == 0) then ! Only master ranks are allowed to create files used by CASPT2 except for MDCINTNEW.
-        filename = 'CIMAT'
-        call open_unformatted_file(unit=unit_cimat, file=filename, status='replace')
+        filename = 'CIDATA'
+        call open_unformatted_file(unit=unit_cidata, file=filename, status='replace')
         key = "ninact"
-        write (unit_cimat) key
-        write (unit_cimat) ninact
+        write (unit_cidata) key
+        write (unit_cidata) ninact
         key = 'nact'
-        write (unit_cimat) key
-        write (unit_cimat) nact
+        write (unit_cidata) key
+        write (unit_cidata) nact
         key = 'nsec'
-        write (unit_cimat) key
-        write (unit_cimat) nsec
+        write (unit_cidata) key
+        write (unit_cidata) nsec
         key = 'nelec'
-        write (unit_cimat) key
-        write (unit_cimat) nelec
+        write (unit_cidata) key
+        write (unit_cidata) nelec
         key = 'ndet'
-        write (unit_cimat) key
-        write (unit_cimat) ndet
+        write (unit_cidata) key
+        write (unit_cidata) ndet
         key = 'nroot'
-        write (unit_cimat) key
-        write (unit_cimat) nroot
+        write (unit_cidata) key
+        write (unit_cidata) nroot
         key = 'ecas'
-        write (unit_cimat) key
-        write (unit_cimat) ecas(1:nroot)
+        write (unit_cidata) key
+        write (unit_cidata) ecas(1:nroot)
         key = 'dict_cas_idx_values'
-        write (unit_cimat) key
-        write (unit_cimat) vals(1:dict_cas_idx_size)
+        write (unit_cidata) key
+        write (unit_cidata) vals(1:dict_cas_idx_size)
         key = 'ci_coefficients'
-        write (unit_cimat) key
+        write (unit_cidata) key
         if (realonly%is_realonly()) then
-            write (unit_cimat) (cir(:, irec), irec=1, nroot)
+            write (unit_cidata) (cir(:, irec), irec=1, nroot)
         else
-            write (unit_cimat) (cir(:, irec), irec=1, nroot)
-            write (unit_cimat) (cii(:, irec), irec=1, nroot)
+            write (unit_cidata) (cir(:, irec), irec=1, nroot)
+            write (unit_cidata) (cii(:, irec), irec=1, nroot)
         end if
         key = 'end'
-        write (unit_cimat) key
-        close (unit_cimat)
+        write (unit_cidata) key
+        close (unit_cidata)
     end if
     Deallocate (ecas)
     deallocate (keys, vals)

src/module_global_variables.f90

@@ -177,6 +177,6 @@ MODULE module_global_variables
     real(8), parameter  :: global_threshold = 1.0d-15 ! Threshold for removing small elements
     integer      :: ndet, iroot ! ndet: the number of CAS configuration
     integer, parameter :: len_convert_int_to_chr = 30 ! Length of the string for converting integer to character
-    integer, parameter :: cimat_key_size = 30 ! Length of the key in CIMAT file
+    integer, parameter :: cidata_key_size = 30 ! Length of the key in cidata file
     logical :: dirac_32bit_build = .false. ! If .true., the DIRAC is built in 32-bit mode (default: .false.(64-bit mode))
 end MODULE module_global_variables

src/r4dcaspt2_tra.f90

@@ -106,7 +106,7 @@ PROGRAM r4dcaspt2_tra   ! DO CASPT2 CALC WITH MO TRANSFORMATION
     nmo = ninact + nact + nsec
     if (rank == 0) print *, 'nmo        =', nmo
 
-    call read_cimat
+    call read_cidata
 
     iroot = selectroot
 !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~!

src/read_cimat.f90 → src/read_cidata.f90

@@ -1,13 +1,13 @@
-subroutine read_cimat
-    ! Read CASCI energy and CI coefficients and dictionary of CAS configurations from CIMAT file
+subroutine read_cidata
+    ! Read CASCI energy and CI coefficients and dictionary of CAS configurations from cidata file
     use module_dict, only: add
     use module_error, only: stop_with_errorcode
     use module_essential_input
     use module_file_manager, only: open_unformatted_file
     use module_realonly, only: realonly
     use module_global_variables
     implicit none
-    character(len=cimat_key_size) :: key
+    character(len=cidata_key_size) :: key
     integer :: unit, i, dict_cas_idx_size
     integer :: ninact_read, nact_read, nsec_read, nelec_read, nroot_read
     integer(8), allocatable :: dict_cas_idx_values(:)
@@ -25,11 +25,11 @@ subroutine read_cimat
     call add_essential_input("ci_coefficients")
     call add_essential_input("end")
 
-    call open_unformatted_file(unit, "CIMAT", "old", "read", "append")
+    call open_unformatted_file(unit, file="CIDATA", status="old", optional_position="append")
     backspace (unit)
     read (unit) key
-    if (trim(adjustl(key)) /= "end") then ! CIMAT must be ended with "end"
-        if (rank == 0) print *, "Error: CIMAT file is corrupted."
+    if (trim(adjustl(key)) /= "end") then ! cidata must be ended with "end"
+        if (rank == 0) print *, "Error: cidata file is corrupted."
         call stop_with_errorcode(1)
     end if
     rewind (unit)
@@ -40,42 +40,42 @@ subroutine read_cimat
         case ("ninact")
             read (unit) ninact_read
             if (ninact_read /= ninact) then
-                if (rank == 0) print *, "Error: ninact in CIMAT file is not equal to ninact in input file."
+                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.)
         case ("nact")
             read (unit) nact_read
             if (nact_read /= nact) then
-                if (rank == 0) print *, "Error: nact in CIMAT file is not equal to nact in input file."
+                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.)
         case ("nsec")
             read (unit) nsec_read
             if (nsec_read /= nsec) then
-                if (rank == 0) print *, "Error: nsec in CIMAT file is not equal to nsec in input file."
+                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.)
         case ("nelec")
             read (unit) nelec_read
             if (nelec_read /= nelec) then
-                if (rank == 0) print *, "Error: nelec in CIMAT file is not equal to nelec in input file."
+                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.)
         case ("ndet")
             read (unit) ndet
             if (ndet < 0) then
-                if (rank == 0) print *, "Error: Invalid ndet in CIMAT file. ndet = ", ndet
+                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.)
         case ("nroot")
             read (unit) nroot_read
             if (nroot_read < 0) then
-                if (rank == 0) print *, "Error: Invalid nroot in CIMAT file. nroot = ", nroot_read
+                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.)
@@ -126,12 +126,12 @@ subroutine read_cimat
             call update_esesential_input(trim(adjustl(key)), .true.)
             exit
         case default
-            if (rank == 0) print *, "Error: Unknown keyword in CIMAT file."
+            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)
 
-end subroutine read_cimat
+end subroutine read_cidata