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This commit is contained in:
Anthony Scemama 2010-12-03 16:06:01 +01:00
parent dad4163808
commit 2df6bebcf8
3 changed files with 5 additions and 2 deletions
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2
doc/eplf.texi
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@ -27,8 +27,10 @@ Localization Function.@refill
@title @exe @title @exe
@subtitle Electron Pair Localization Function: User's Guide @subtitle Electron Pair Localization Function: User's Guide
@subtitle May, 2010 @subtitle May, 2010
@image{eplf_logo}
@author @email{scemama@@irsamc.ups-tlse.fr,Anthony Scemama} @author @email{scemama@@irsamc.ups-tlse.fr,Anthony Scemama}
@end titlepage @end titlepage
@c image{filename[, width[, height[, alttext[, extension]]]]}
@ifinfo @ifinfo
@node Top, (dir), (dir) @node Top, (dir), (dir)

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

3
src/grid.irp.f
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@ -269,6 +269,7 @@ BEGIN_PROVIDER [ real, grid_$X_partition, (grid_x_num,grid_y_num,grid_z_num) ]
real, parameter :: UNDEFINED=123456789.123456789 real, parameter :: UNDEFINED=123456789.123456789
if (mpi_master) then if (mpi_master) then
print *, 'Attribution : $X'
grid_$X_partition(1,1,1) = UNDEFINED grid_$X_partition(1,1,1) = UNDEFINED
call get_grid_data_$X_partition(grid_$X_partition) call get_grid_data_$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 enddo
call set_grid_data_$X_partition(grid_$X_partition) call set_grid_data_$X_partition(grid_$X_partition)
print *, int(current_partition_index), ' basins found'
endif endif
print *, int(current_partition_index), ' basins found'
END_PROVIDER END_PROVIDER