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Merge branch 'fix_out_of_bounds' into 'develop' 

fixing out of bounds in qexsd_init.f90

See merge request QEF/q-e!1561
This commit is contained in:
giannozz 2021-09-11 19:53:37 +00:00
parent 60063ff638 dcae6e9344
commit b491033ad3
1 changed files with 8 additions and 4 deletions
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12
Modules/qexsd_init.f90
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@ -546,20 +546,24 @@ CONTAINS
SUBROUTINE init_starting_ns(objs, labs )
IMPLICIT NONE
TYPE(starting_ns_type), ALLOCATABLE :: objs(:)
REAL(DP), ALLOCATABLE :: dati(:)
CHARACTER(len=*) :: labs(nsp)
INTEGER :: i, is, ind, llmax, nspin
!
IF ( .NOT. PRESENT(starting_ns)) RETURN
IF (noncolin_) THEN
llmax = SIZE(starting_ns,1)
llmax = SIZE(starting_ns,1)
nspin = 1
ALLOCATE(objs(nsp))
DO i = 1, nsp
IF (.NOT. ANY(starting_ns(1:2*llmax,1,i)>0.d0)) CYCLE
IF (.NOT. ANY(starting_ns(1:llmax,1:2,i)>0.d0)) CYCLE
ind = ind + 1
CALL qes_init(objs(ind),"starting_ns", TRIM(species(i)), TRIM(labs(i)), 1, &
MAX(starting_ns(1:2*llmax,1,i),0._DP))
ALLOCATE (dati(2*llmax))
dati(1:llmax) = MAX(starting_ns(1:llmax,1,i),0._DP)
dati(llmax+1:2*llmax) = MAX(starting_ns(1:llmax,2,i),0._DP)
CALL qes_init(objs(ind),"starting_ns", TRIM(species(i)), TRIM(labs(i)), 1, dati)
DEALLOCATE(dati)
END DO
RETURN
ELSE