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Trying to fox travis

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This commit is contained in:
Anthony Scemama 2017-06-06 00:39:35 +02:00
parent d54d64ded8
commit b2e978c170
1 changed files with 21 additions and 19 deletions
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40
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -55,24 +55,24 @@
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
! allocate(work(lwork))
! allocate(iwork(liwork) )
!
! lwork = -1
! liwork = -1
!
! call dsyevd( 'V', 'U', mo_tot_num, F, &
! size(F,1), diagonal_Fock_matrix_mo, &
! work, lwork, iwork, liwork, info)
!
! if (info /= 0) then
! print *, irp_here//' failed : ', info
! stop 1
! endif
! lwork = int(work(1))
! liwork = iwork(1)
! deallocate(iwork)
! deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
call dsyevd( 'V', 'U', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
@ -87,9 +87,11 @@
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, info)
if (info /= 0) then
if (info < 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
else if (info > 0) then
print *, 'Warning: '//irp_here//' DSYEV info : ', info
endif
endif