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Improvements
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@ -27,8 +27,10 @@ Localization Function.@refill
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@title @exe
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@title @exe
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@subtitle Electron Pair Localization Function: User's Guide
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@subtitle Electron Pair Localization Function: User's Guide
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@subtitle May, 2010
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@subtitle May, 2010
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@image{eplf_logo}
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@author @email{scemama@@irsamc.ups-tlse.fr,Anthony Scemama}
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@author @email{scemama@@irsamc.ups-tlse.fr,Anthony Scemama}
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@end titlepage
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@end titlepage
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@c image{filename[, width[, height[, alttext[, extension]]]]}
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@ifinfo
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@ifinfo
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@node Top, (dir), (dir)
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@node Top, (dir), (dir)
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@ -7,6 +7,7 @@ sys.path = [ "/home/scemama/resultsFile" ]+sys.path
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from resultsFile import *
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from resultsFile import *
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# Check command line
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# Check command line
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det_thr = 1.e-6
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if len(sys.argv) == 2:
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if len(sys.argv) == 2:
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State=0
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State=0
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@ -142,7 +143,6 @@ def write_ezfioFile(res,filename):
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ezfio.mo_basis_mo_coef = MoMatrix
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ezfio.mo_basis_mo_coef = MoMatrix
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# Determinants
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# Determinants
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det_thr = 1.e-6
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closed_mos = res.closed_mos
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closed_mos = res.closed_mos
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virtual_mos = res.virtual_mos
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virtual_mos = res.virtual_mos
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dets_a = []
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dets_a = []
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@ -269,6 +269,7 @@ BEGIN_PROVIDER [ real, grid_$X_partition, (grid_x_num,grid_y_num,grid_z_num) ]
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real, parameter :: UNDEFINED=123456789.123456789
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real, parameter :: UNDEFINED=123456789.123456789
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if (mpi_master) then
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if (mpi_master) then
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print *, 'Attribution : $X'
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grid_$X_partition(1,1,1) = UNDEFINED
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grid_$X_partition(1,1,1) = UNDEFINED
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call get_grid_data_$X_partition(grid_$X_partition)
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call get_grid_data_$X_partition(grid_$X_partition)
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@ -295,8 +296,8 @@ BEGIN_PROVIDER [ real, grid_$X_partition, (grid_x_num,grid_y_num,grid_z_num) ]
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enddo
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enddo
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call set_grid_data_$X_partition(grid_$X_partition)
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call set_grid_data_$X_partition(grid_$X_partition)
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print *, int(current_partition_index), ' basins found'
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endif
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endif
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print *, int(current_partition_index), ' basins found'
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END_PROVIDER
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END_PROVIDER
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