#! /bin/sh

# This example demonstrates how to use different levels of numerical precision
# for different regions, with the aim of increasing computational efficiency.

# Let us assume that we are interested in having an accurate description only
# for a subregion of a large chemical system (in this simple example, the
# central water molecule). The system can be divided into sub-regions and
# different levels of numerical accuracy can be used for each of these sub-
# regions.

# In this example we will tweak: 
# - the basis set (Basis)
# - the numerical integration (BeckeGrid)
# - the density fitting for Coulomb potential (ZlmFit)
# - the fit-set used in the Hartree-Fock Resolution of identity (RIHartreeFock)

# Note: For the atoms that have not been explicitly defined in the
# AtomDepQuality sub-blocks, the quality defined in NumericalQuality will be
# used (Normal, in this example).


"$ADFBIN/adf" <<eor
   Atoms
      1   O.Accurate    0.00000000       0.00000000       0.00000000    
      2   H.Accurate    0.40399229      -0.65578342       0.63241539    
      3   H.Accurate    0.81410032       0.55624569      -0.23129097    
      4   O.Near       -3.02535626      -0.08473104      -0.47678489    
      5   H.Near       -2.56531481       0.62644005       0.07759386    
      6   H.Near       -2.25289644      -0.61700366      -0.80790649    
      7   O.Near        2.95394790      -0.54939973      -0.38206034    
      8   H.Near        3.91427727      -0.21304908      -0.44738291    
      9   H.Near        2.87780992      -1.13241278      -1.20853726    
      10  O.Far        -5.95425742      -0.56764616      -0.02016682    
      11  H.Far        -5.26308282      -0.46969096       0.69255963    
      12  H.Far        -5.42117992      -0.54361203      -0.86443121    
      13  O.Far         6.25171470      -0.62004899      -0.03702467    
      14  H.Far         6.16508647      -1.38696453       0.58541903    
      15  H.Far         7.09161199      -0.16700550       0.23679419    
   End

   ! =============================================================
   ! Set the NumerialQuality to be used for the atoms that are not 
   ! explicitely defined in AtomDepQuality
   ! =============================================================

   NumericalQuality Normal

   XC
      LibXC B3LYP
   End

   ! ========================================================
   ! Set different basis sets for atoms in different regions:
   ! ========================================================

   Basis
      O.Accurate TZP/O
      H.Accurate TZP/H
      O.Near     DZ/O
      H.Near     DZ/H
      O.Far      SZ/O
      H.Far      SZ/H
   End

   ! ======================
   ! Numerical integration:
   ! ======================

   BeckeGrid
      AtomDepQuality
         1   Good
         2   Good
         3   Good
         10  Basic
         11  Basic
         12  Basic
         13  Basic
         14  Basic
         15  Basic
      SubEnd
   End

   ! ======================================
   ! Density fitting for Coulomb potential:
   ! ======================================

   ZlmFit
      AtomDepQuality
         1   Good
         2   Good
         3   Good
         10  Basic
         11  Basic
         12  Basic
         13  Basic
         14  Basic
         15  Basic
      SubEnd
   End

   ! ============================================================
   ! Hartree-Fock Resolution of identity (for hybrid functionals)
   ! ============================================================

   RIHartreeFock
      AtomDepQuality
         1   Good
         2   Good
         3   Good
         10  Basic
         11  Basic
         12  Basic
         13  Basic
         14  Basic
         15  Basic
      SubEnd
   End
eor