mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Trying to fix travis
This commit is contained in:
parent
7e1ada6338
commit
d54d64ded8
@ -55,49 +55,42 @@
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
allocate(work(lwork))
|
||||
! allocate(work(lwork))
|
||||
! allocate(iwork(liwork) )
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
|
||||
!
|
||||
! lwork = -1
|
||||
! liwork = -1
|
||||
!
|
||||
! call dsyevd( 'V', 'U', mo_tot_num, F, &
|
||||
! size(F,1), diagonal_Fock_matrix_mo, &
|
||||
! work, lwork, iwork, liwork, info)
|
||||
|
||||
call dsyev( 'V', 'U', mo_tot_num, F, &
|
||||
size(F,1), diagonal_Fock_matrix_mo, &
|
||||
work, lwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
!
|
||||
! if (info /= 0) then
|
||||
! print *, irp_here//' failed : ', info
|
||||
! stop 1
|
||||
! endif
|
||||
! lwork = int(work(1))
|
||||
! liwork = iwork(1)
|
||||
! deallocate(iwork)
|
||||
deallocate(work)
|
||||
! deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
! allocate(iwork(liwork) )
|
||||
! call dsyevd( 'V', 'U', mo_tot_num, F, &
|
||||
! size(F,1), diagonal_Fock_matrix_mo, &
|
||||
! work, lwork, iwork, liwork, info)
|
||||
! deallocate(iwork)
|
||||
|
||||
call dsyev( 'V', 'U', mo_tot_num, F, &
|
||||
allocate(iwork(liwork) )
|
||||
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
||||
size(F,1), diagonal_Fock_matrix_mo, &
|
||||
work, lwork, info)
|
||||
work, lwork, iwork, liwork, info)
|
||||
deallocate(iwork)
|
||||
|
||||
|
||||
if (info /= 0) then
|
||||
! call dsyev( 'V', 'U', mo_tot_num, F, &
|
||||
! size(F,1), diagonal_Fock_matrix_mo, &
|
||||
! work, lwork, info)
|
||||
!
|
||||
! if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
call dsyev( 'V', 'U', mo_tot_num, F, &
|
||||
size(F,1), diagonal_Fock_matrix_mo, &
|
||||
work, lwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' DSYEV failed : ', info
|
||||
stop 1
|
||||
! endif
|
||||
endif
|
||||
endif
|
||||
|
||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
|
Loading…
Reference in New Issue
Block a user