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Selectors and generators default -> 0.999 of norm

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This commit is contained in:
Anthony Scemama 2014-09-06 01:01:44 +02:00
parent cf475aedf7
commit 17c71c3162
3 changed files with 24 additions and 35 deletions
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4
data/ezfio_defaults
View File

@ -18,8 +18,8 @@ cis_dressed
determinants
n_states 1
n_det_max_jacobi 5000
threshold_generators 1.0
threshold_selectors 1.0
threshold_generators 0.999
threshold_selectors 0.999
read_wf False
full_ci

28
src/Generators_full/generators.irp.f
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@ -1,22 +1,16 @@
use bitmasks
BEGIN_PROVIDER [ double precision, threshold_generators ]
implicit none
BEGIN_DOC
! Percentage of the norm of the state-averaged wave function to
! consider for the generators
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_generators(exists)
if (exists) then
call ezfio_get_determinants_threshold_generators(threshold_generators)
else
threshold_generators = 0.99d0
endif
call write_double(output_Dets,threshold_generators,'Threshold on generators')
END_PROVIDER
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "double precision" )
T.set_name ( "threshold_generators" )
T.set_doc ( "Percentage of the norm of the state-averaged wave function to consider for the generators" )
T.set_ezfio_dir ( "determinants" )
T.set_ezfio_name( "threshold_generators" )
T.set_output ( "output_dets" )
print T
END_SHELL
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none

27
src/Selectors_full/selectors.irp.f
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@ -1,21 +1,16 @@
use bitmasks
BEGIN_PROVIDER [ double precision, threshold_selectors ]
implicit none
BEGIN_DOC
! Percentage of the norm of the state-averaged wave function to
! consider for the selectors
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_selectors(exists)
if (exists) then
call ezfio_get_determinants_threshold_selectors(threshold_selectors)
else
threshold_selectors = 0.99d0
endif
call write_double(output_Dets,threshold_selectors,'Threshold on selectors')
END_PROVIDER
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "double precision" )
T.set_name ( "threshold_selectors" )
T.set_doc ( "Percentage of the norm of the state-averaged wave function to consider for the selectors" )
T.set_ezfio_dir ( "determinants" )
T.set_ezfio_name( "threshold_selectors" )
T.set_output ( "output_dets" )
print T
END_SHELL
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none