Improvements

doc/eplf.texi

@@ -27,8 +27,10 @@ Localization Function.@refill
 @title @exe
 @subtitle Electron Pair Localization Function: User's Guide 
 @subtitle May, 2010
+@image{eplf_logo}
 @author @email{scemama@@irsamc.ups-tlse.fr,Anthony Scemama}
 @end titlepage
+@c image{filename[, width[, height[, alttext[, extension]]]]}
 
 @ifinfo
 @node Top, (dir), (dir)

scripts/to_ezfio.py

@@ -7,6 +7,7 @@ sys.path = [ "/home/scemama/resultsFile" ]+sys.path
 from resultsFile import *
 
 # Check command line
+det_thr = 1.e-6
 
 if len(sys.argv) == 2:
    State=0
@@ -142,7 +143,6 @@ def write_ezfioFile(res,filename):
   ezfio.mo_basis_mo_coef = MoMatrix
 
 # Determinants
-  det_thr = 1.e-6
   closed_mos = res.closed_mos
   virtual_mos = res.virtual_mos
   dets_a = []

src/grid.irp.f

@@ -269,6 +269,7 @@ BEGIN_PROVIDER [ real, grid_$X_partition, (grid_x_num,grid_y_num,grid_z_num) ]
  real, parameter :: UNDEFINED=123456789.123456789
 
  if (mpi_master) then
+   print *, 'Attribution : $X' 
 
    grid_$X_partition(1,1,1) = UNDEFINED
    call get_grid_data_$X_partition(grid_$X_partition)
@@ -295,8 +296,8 @@ BEGIN_PROVIDER [ real, grid_$X_partition, (grid_x_num,grid_y_num,grid_z_num) ]
    enddo
 
    call set_grid_data_$X_partition(grid_$X_partition)
- endif
    print *,  int(current_partition_index), ' basins found'
+ endif
 
 END_PROVIDER