From 0ad88e896937c2011b511d49f58526fd7bc73bc0 Mon Sep 17 00:00:00 2001
From: Kohei Noda <ponserviceregist@gmail.com>
Date: Thu, 19 Dec 2024 13:50:02 +0000
Subject: [PATCH] read_cidata: add _sym[0-9]+ to CIDATA filename

---
 src/casci.f90       | 5 +++--
 src/read_cidata.f90 | 6 +++++-
 2 files changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/casci.f90 b/src/casci.f90
index 7dc26176..c1df2664 100644
--- a/src/casci.f90
+++ b/src/casci.f90
@@ -22,7 +22,7 @@ SUBROUTINE casci
     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=len_convert_int_to_chr) :: chr_root, chr_totsym
     character(len=cidata_key_size) :: key
     integer :: dict_cas_idx_size, idx
     integer(kind=int64), allocatable :: keys(:), vals(:)
@@ -116,7 +116,8 @@ SUBROUTINE casci
     end if
     ! 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 = 'CIDATA'
+        write (chr_totsym, *) totsym
+        filename = 'CIDATA_sym'//trim(adjustl(chr_totsym)) ! (e.g.) CIDATA_sym33
         call open_unformatted_file(unit=unit_cidata, file=filename, status='replace')
         key = "ninact"
         write (unit_cidata) key
diff --git a/src/read_cidata.f90 b/src/read_cidata.f90
index 83572adf..bd9515b7 100644
--- a/src/read_cidata.f90
+++ b/src/read_cidata.f90
@@ -9,6 +9,8 @@ subroutine read_cidata
     use module_global_variables
     implicit none
     character(len=cidata_key_size) :: key
+    character(len=len_convert_int_to_chr) :: chr_totsym
+    character(:), allocatable :: filename
     integer :: unit, i, dict_cas_idx_size
     integer :: ninact_read, nact_read, nsec_read, nelec_read, nroot_read
     integer(kind=int64), allocatable :: dict_cas_idx_values(:)
@@ -26,7 +28,9 @@ subroutine read_cidata
     call add_essential_input("ci_coefficients")
     call add_essential_input("end")
 
-    call open_unformatted_file(unit, file="CIDATA", status="old", optional_position="append")
+    write (chr_totsym, *) totsym
+    filename = "CIDATA_sym"//trim(adjustl(chr_totsym))
+    call open_unformatted_file(unit, file=filename, status="old", optional_position="append")
     backspace (unit)
     read (unit) key
     if (trim(adjustl(key)) /= "end") then ! cidata must be ended with "end"