From bfc4e951b7a9bc77d647544367f2580b01bdd0d8 Mon Sep 17 00:00:00 2001
From: Ravindra Shinde <neelravi@gmail.com>
Date: Wed, 3 Mar 2021 16:33:15 +0100
Subject: [PATCH] molecule now has 4 different representations

---
 src/{global.fdf => global.inp} |  0
 src/iochamp.f90                | 35 ++++++++++++++++++++++-
 src/test-champ.inp             | 52 ++++++++++++++++++----------------
 src/test-champ.out             |  1 +
 4 files changed, 62 insertions(+), 26 deletions(-)
 rename src/{global.fdf => global.inp} (100%)

diff --git a/src/global.fdf b/src/global.inp
similarity index 100%
rename from src/global.fdf
rename to src/global.inp
diff --git a/src/iochamp.f90 b/src/iochamp.f90
index bbd8143..7889abe 100644
--- a/src/iochamp.f90
+++ b/src/iochamp.f90
@@ -194,6 +194,39 @@ PROGRAM iochamp
 
   write(6,*) '------------------------------------------------------'
   
+  
+  
+
+  if (.not. fdf_block('molecule', bfdf)) then
+      !   External file reading
+          write(6,*) 'Reading coordinates of the moleculle from an external file'
+          ia = 1
+
+          open (unit=12,file=file_molecule, iostat=iostat, action='read' )
+          if (iostat .ne. 0) error stop "Problem in operning the molecule file"
+          read(12,*) natoms
+          print*, "natoms ", natoms
+          if (.not. allocated(cent)) allocate(cent(3,natoms))
+          
+          read(12,'(A)')  key
+          print*, "Comment :: ", trim(key)
+          do i = 1, natoms
+            read(12,*) symbol(i), cent(1,i), cent(2,i), cent(3,i)
+          enddo
+          close(12)
+  endif
+
+    write(6,*) 'Coordinates from Molecule load construct: '
+    do ia= 1, natoms
+      write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
+    enddo
+    
+   
+  
+    write(6,'(A)')  
+  
+    write(6,*) '------------------------------------------------------'
+
 
 
 
@@ -447,7 +480,7 @@ PROGRAM iochamp
         read(11,*) temp1
         if (temp1 == "end" ) write(*,*) "Determinant File read successfully "
 
-        
+
 
         close(11)
 
diff --git a/src/test-champ.inp b/src/test-champ.inp
index ea8d0ea..144b21f 100644
--- a/src/test-champ.inp
+++ b/src/test-champ.inp
@@ -1,38 +1,40 @@
 title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
 
-pool          ./pool
-pseudopot     BFD
-basis         BFD-T-normf0
+pool            ./pool
+pseudopot       BFD
+basis           BFD-T-normf0
 
-%include global.fdf
+%include        global.inp
 
-%block molecule     < caffeine.xyz
+%block molecule < caffeine.xyz
 
 load molecule       caffeine.xyz
 load basis          BFD-T-normf0.bas
-load determinants   "TZ_1M_500.det"
+load determinants   TZ_1M_500.det
+
+%module optimization
+    optimize_wavefunction 	1		      
+    optimize_ci             false
+    optimize_jastrow		yes       
+    optimize_orbitals	    true
 
 
-optimize_wavefunction 		1		      
-optimize_ci             = false
-optimize_jastrow		 	    yes       
-optimize_orbitals	        true
+    sr_tau 		    0.025
+    sr_eps 		    0.001
+    sr_adiag 	    0.01
+    energy_tol 	    1.0E-5
 
 
-sr_tau 		  0.025
-sr_eps 		  0.001
-sr_adiag 	  0.01
-energy_tol 	1.0E-5
+    ncore       0     no_active   0
+    nextorb   	280 ; nblk_max 	  200
+    nopt_iter   2
+
+    opt_method      sr_n 
+    multiple_adiag  no
+%end module
 
 
-ncore       0     no_active   0
-nextorb   	280 ; nblk_max 	  200
-nopt_iter   2
-
-opt_method      sr_n 
-multiple_adiag  no
-
-
-tau  = 0.04
-etrial = -15 Ha
-
+%module DMC
+    tau  = 0.04
+    etrial = -15 Ha
+%end module
diff --git a/src/test-champ.out b/src/test-champ.out
index 8d9429d..b759668 100644
--- a/src/test-champ.out
+++ b/src/test-champ.out
@@ -30,6 +30,7 @@ ifock         1     # default value
 tau         0.3999999911E-01
 etrial         -408.1744362             eV
 # above item originally: etrial         -15.00000000     Ha        
+%block molecule
 %block molecule
  24
  molecule 1,3,7-Trimethylpurine-2,6-dione