diff --git a/doc/eplf.texi b/doc/eplf.texi index 77c60fc..bb39900 100644 --- a/doc/eplf.texi +++ b/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) diff --git a/scripts/to_ezfio.py b/scripts/to_ezfio.py index 22876a7..f78fdb0 100755 --- a/scripts/to_ezfio.py +++ b/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 = [] diff --git a/src/grid.irp.f b/src/grid.irp.f index 046ec1e..a8abeef 100644 --- a/src/grid.irp.f +++ b/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) + print *, int(current_partition_index), ' basins found' endif - print *, int(current_partition_index), ' basins found' END_PROVIDER