From 018cc325c1ed11f4386478404acff305762cb1d4 Mon Sep 17 00:00:00 2001
From: Vikrant Tripathy <vikranttripathy65@gmail.com>
Date: Fri, 15 Nov 2024 14:18:26 -0800
Subject: [PATCH] datafile name need not be default, can be user input

---
 src/modules/quick_files_module.f90 | 23 ++++++++++++++++++++++-
 src/read_job_and_atom.f90          | 13 +++++++++++--
 2 files changed, 33 insertions(+), 3 deletions(-)

diff --git a/src/modules/quick_files_module.f90 b/src/modules/quick_files_module.f90
index 40c46065..b08c0739 100644
--- a/src/modules/quick_files_module.f90
+++ b/src/modules/quick_files_module.f90
@@ -128,6 +128,28 @@ subroutine set_quick_files(api,ierr)
 
     end subroutine
 
+    subroutine read_data_file(line)
+      use quick_exception_module
+      use quick_input_parser_module  
+
+      implicit none
+
+      character line*(*)
+
+      call read(line,'$DATA',datafilename)
+
+    end subroutine
+
+    subroutine print_data_file(io)
+        implicit none
+
+        ! pass-in Parameter
+        integer io
+
+        write (io,'("| DATA FILE  =    ",a)') trim(dataFileName)
+
+    end subroutine
+
     subroutine read_basis_file(keywd,ierr)
 
         use quick_exception_module
@@ -272,7 +294,6 @@ subroutine print_quick_io_file(io,ierr)
 
         write (io,'("| INPUT FILE :    ",a)') trim(inFileName)
         write (io,'("| OUTPUT FILE:    ",a)') trim(outFileName)
-        write (io,'("| DATA FILE  :    ",a)') trim(dataFileName)
         write (io,'("| BASIS SET PATH: ",a)') trim(basisdir)
 
         return
diff --git a/src/read_job_and_atom.f90 b/src/read_job_and_atom.f90
index c05f3f9e..42cd7366 100644
--- a/src/read_job_and_atom.f90
+++ b/src/read_job_and_atom.f90
@@ -49,7 +49,15 @@ subroutine read_job_and_atom(ierr)
         do while(.true.)
           read (inFile,'(A100)') tempstring
           if(trim(tempstring).eq.'') exit
-          keyWD=trim(keyWD)//' '//trim(tempstring)
+          if(tempstring(1:1).eq.'$')then
+            call upcase(tempstring(2:2),4)
+            if (tempstring(2:5).eq.'DATA')then
+              ! read data file
+              SAFE_CALL(read_data_file(tempstring))
+            endif
+          else
+            keyWD=trim(keyWD)//' '//trim(tempstring)
+          endif
         end do
       endif
 
@@ -65,7 +73,8 @@ subroutine read_job_and_atom(ierr)
       ! read basis file
       SAFE_CALL(read_basis_file(keywd,ierr))
       call print_basis_file(iOutFile)
-      if (quick_method%ecp) call print_ecp_file(iOutFile)
+      call print_data_file(iOutFile) 
+     if (quick_method%ecp) call print_ecp_file(iOutFile)
       
       ! If PDB flag is on, then call readPDB to read PDB file and 
       ! rewrite input file so that there will be no difference between