molecule now has 4 different representations

src/iochamp.f90

@@ -197,6 +197,39 @@ PROGRAM iochamp
   
   
 
+  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,*) '------------------------------------------------------'
+
+
+
+
   if (fdf_block('molecule', bfdf)) then
     !   External file reading
         write(6,*) 'beginning of external file coordinates block  '

src/test-champ.inp

@@ -4,17 +4,17 @@ pool          ./pool
 pseudopot       BFD
 basis           BFD-T-normf0
 
-%include global.fdf
+%include        global.inp
 
 %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_ci             false
     optimize_jastrow		yes       
     optimize_orbitals	    true
 
@@ -31,8 +31,10 @@ nopt_iter   2
 
     opt_method      sr_n 
     multiple_adiag  no
+%end module
 
 
+%module DMC
     tau  = 0.04
     etrial = -15 Ha
-
+%end module

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