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Safer dsyevd

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This commit is contained in:
Anthony Scemama 2017-06-03 00:45:44 +02:00
parent badf770d2b
commit 7bd75d687b
1 changed files with 9 additions and 4 deletions
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7
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -77,10 +77,16 @@
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, iwork, liwork, 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
endif
endif
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
mo_coef, size(mo_coef,1), F, size(F,1), &
@ -88,7 +94,6 @@
deallocate(work, iwork, F)
! endif
END_PROVIDER