LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 18:16:12 +01:00
Code Issues Releases Wiki Activity

Safer dsyevd

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
plugins/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -78,8 +78,14 @@
work, lwork, iwork, liwork, info) work, lwork, iwork, liwork, info)
if (info /= 0) then if (info /= 0) then
print *, irp_here//' failed : ', info call dsyev( 'V', 'U', mo_tot_num, F, &
stop 1 size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, info)
if (info /= 0) then
print *, irp_here//' failed : ', info
stop 1
endif
endif endif
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, & call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
@ -88,7 +94,6 @@
deallocate(work, iwork, F) deallocate(work, iwork, F)
! endif
END_PROVIDER END_PROVIDER