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Fixed state-averaged weights

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This commit is contained in:
Anthony Scemama 2018-05-25 16:42:53 +02:00
parent 50b12bcacb
commit ba1f94d13d
1 changed files with 3 additions and 3 deletions
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4
src/Determinants/density_matrix.irp.f
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@ -390,17 +390,17 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
END_DOC END_DOC
logical :: exists logical :: exists
state_average_weight(:) = 1.d0
if (use_l3_weight) then if (use_l3_weight) then
state_average_weight(:) = l3_weight(:) state_average_weight(:) = l3_weight(:)
else else
state_average_weight(:) = 1.d0
call ezfio_has_determinants_state_average_weight(exists) call ezfio_has_determinants_state_average_weight(exists)
if (exists) then if (exists) then
call ezfio_get_determinants_state_average_weight(state_average_weight) call ezfio_get_determinants_state_average_weight(state_average_weight)
endif endif
endif
state_average_weight(:) = state_average_weight(:)+1.d-31 state_average_weight(:) = state_average_weight(:)+1.d-31
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:))) state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
endif
END_PROVIDER END_PROVIDER