From ff575f7a93658cb418354e0e137601369f7ea065 Mon Sep 17 00:00:00 2001
From: Ravindra Shinde <neelravi@gmail.com>
Date: Wed, 3 Mar 2021 12:00:32 +0100
Subject: [PATCH] external filenames read from the files

---
 src/iochamp.f90    | 16 +++++++++-------
 src/test-champ.inp |  4 ++++
 src/test-champ.out | 12 ++++++------
 3 files changed, 19 insertions(+), 13 deletions(-)

diff --git a/src/iochamp.f90 b/src/iochamp.f90
index 5b0ce9d..9bd7bf4 100644
--- a/src/iochamp.f90
+++ b/src/iochamp.f90
@@ -50,25 +50,27 @@ PROGRAM iochamp
   title = fdf_string('title', 'Default title')
   write(6,'(A)') 'Title of the calculation :: ', title
 
+  ! Get the directory where the pooled data is kept
   path_pool = fdf_string('pool', './')
   write(6,'(A)') 'pool directory location :: ', path_pool
 
-  file_pseudo = fdf_string('pseudopot', '')
+  ! Get all the filenames from which the data is to be read
+  file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
   write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
 
-  file_basis = fdf_string('basis', '')
+  file_basis = fdf_load_filename('basis', 'default.bas')
   write(6,'(A)') 'filename basis :: ', file_basis
 
-  file_determinants = fdf_string('determinants', '')
+  file_determinants = fdf_load_filename('determinants', 'default.det')
   write(6,'(A)') 'filename determinants :: ', file_determinants
 
-  file_orbitals = fdf_string('orbitals', '')
+  file_orbitals = fdf_load_filename('orbitals', 'default.orb')
   write(6,'(A)') 'filename orbitals :: ', file_orbitals
 
-  file_jastrow = fdf_string('jastrow', '')
+  file_jastrow = fdf_load_filename('jastrow', 'default.jas')
   write(6,'(A)') 'filename jastrow :: ', file_jastrow
 
-  file_jastrow_deriv = fdf_string('jastrow_deriv', '')
+  file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
   write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
 
 
@@ -408,7 +410,7 @@ PROGRAM iochamp
 
 !        call io_status()
 !        call fdf_printfdf()
-        print*, "printing label ", bfdf%label
+        print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
 
 
         print*, "pline obtained",  (fdf_bline(bfdf, pline))
diff --git a/src/test-champ.inp b/src/test-champ.inp
index 2d8e088..a0f131e 100644
--- a/src/test-champ.inp
+++ b/src/test-champ.inp
@@ -9,6 +9,10 @@ basis         BFD-T-normf0
 %block molecule     < caffeine.xyz
 %block determinants < sample.det
 
+
+load determinants TZ_1M_500.det
+
+
 optimize_wavefunction 		1		      
 optimize_ci             = false
 optimize_jastrow		 	    yes       
diff --git a/src/test-champ.out b/src/test-champ.out
index 0f00c30..1fbc477 100644
--- a/src/test-champ.out
+++ b/src/test-champ.out
@@ -1,11 +1,11 @@
 title     A Sample QMC input file parsed by libfdf interfaced to CHAMP                    
 pool     ./pool                                                                          
-pseudopot     BFD                                                                             
-basis     BFD-T-normf0                                                                    
-determinants          # default value
-orbitals          # default value
-jastrow          # default value
-jastrow_deriv          # default value
+pseudopot     default.psp     # default value
+basis     default.bas     # default value
+determinants     TZ_1M_500.det                                                                   
+orbitals     default.orb     # default value
+jastrow     default.jas     # default value
+jastrow_deriv     default.jasder     # default value
 optimize_wavefunction              T
 optimize_ci              F
 optimize_jastrow              T