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fleur
Commit cf6083d4 authored by Gregor Michalicek's avatar Gregor Michalicek
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Bugfix for last commit

parent 763d63aa
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Showing with 9 additions and 6 deletions
main/fleur.F90
View file @ cf6083d4
...@@ -406,16 +406,19 @@ CONTAINS ...@@ -406,16 +406,19 @@ CONTAINS
CALL priv_geo_end(mpi) CALL priv_geo_end(mpi)
l_cont = .TRUE. l_cont = .TRUE.
IF (hybrid%l_calhf) THEN IF (hybrid%l_hybrid) THEN
iterHF = iterHF + 1 IF(hybrid%l_calhf) THEN
l_cont = l_cont.AND.(iterHF < input%itmax) iterHF = iterHF + 1
l_cont = l_cont.AND.(iterHF < input%itmax)
l_cont = l_cont.AND.(input%mindistance<=results%last_distance)
CALL check_time_for_next_iteration(iterHF,l_cont)
ELSE
l_cont = l_cont.AND.(iter < 50) ! Security stop for non-converging nested PBE calculations
END IF
!!$ IF (hybrid%l_subvxc) THEN !!$ IF (hybrid%l_subvxc) THEN
!!$ results%te_hfex%core = 0 !!$ results%te_hfex%core = 0
!!$ results%te_hfex%valence = 0 !!$ results%te_hfex%valence = 0
!!$ END IF !!$ END IF
l_cont = l_cont.AND.(iter < 50) ! Security stop for non-converging nested PBE calculations
IF(hybrid%l_calhf) l_cont = l_cont.AND.(input%mindistance<=results%last_distance)
CALL check_time_for_next_iteration(iterHF,l_cont)
ELSE ELSE
l_cont = l_cont.AND.(iter < input%itmax) l_cont = l_cont.AND.(iter < input%itmax)
l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f) l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f)
......
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