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minor fix in scf

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This commit is contained in:
Kevin Gasperich 2020-01-29 14:51:48 -06:00
parent c48654f550
commit 40abfb368a
1 changed files with 9 additions and 9 deletions
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18
src/scf_utils/roothaan_hall_scf_complex.irp.f
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@ -234,7 +234,7 @@ END_DOC
endif endif
enddo enddo
enddo enddo
deallocate(scratch)
! Pad B matrix and build the X matrix ! Pad B matrix and build the X matrix
do i=1,dim_DIIS do i=1,dim_DIIS
@ -254,8 +254,8 @@ END_DOC
ipiv(dim_DIIS+1) & ipiv(dim_DIIS+1) &
) )
double precision, allocatable :: AF(:,:) double precision, allocatable :: AF(:,:),scratch_d1(:)
allocate (AF(dim_DIIS+1,dim_DIIS+1)) allocate (AF(dim_DIIS+1,dim_DIIS+1),scratch_d1(1))
double precision :: rcond, ferr, berr double precision :: rcond, ferr, berr
integer :: iwork(dim_DIIS+1), lwork integer :: iwork(dim_DIIS+1), lwork
@ -268,13 +268,13 @@ END_DOC
rcond, & rcond, &
ferr, & ferr, &
berr, & berr, &
scratch,-1, & scratch_d1,-1, &
iwork, & iwork, &
info & info &
) )
lwork = int(scratch(1,1)) lwork = int(scratch_d1(1))
deallocate(scratch) deallocate(scratch_d1)
allocate(scratch(lwork,1)) allocate(scratch_d1(lwork))
call dsysvx('N','U',dim_DIIS+1,1, & call dsysvx('N','U',dim_DIIS+1,1, &
B_matrix_DIIS,size(B_matrix_DIIS,1), & B_matrix_DIIS,size(B_matrix_DIIS,1), &
@ -285,11 +285,11 @@ END_DOC
rcond, & rcond, &
ferr, & ferr, &
berr, & berr, &
scratch,size(scratch), & scratch_d1,size(scratch_d1), &
iwork, & iwork, &
info & info &
) )
deallocate(scratch,ipiv) deallocate(scratch_d1,ipiv)
if(info < 0) then if(info < 0) then
stop 'bug in DIIS' stop 'bug in DIIS'