LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 05:03:54 +01:00
Code Issues Releases Wiki Activity

Trying to fix travis

Browse Source
This commit is contained in:
Anthony Scemama 2017-06-06 00:26:47 +02:00
parent 7e1ada6338
commit d54d64ded8
1 changed files with 24 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

65
plugins/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -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))
! liwork = iwork(1)
! deallocate(iwork)
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, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, info)
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
stop 1
! 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) )
call dsyevd( 'V', 'U', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
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//' DSYEV failed : ', info
stop 1
endif
endif
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &