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Added 6-31g_star basis set

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This commit is contained in:
Anthony Scemama 2014-12-11 01:35:42 +01:00
parent e2de943f6c
commit 177c6722ac
3 changed files with 1167 additions and 3 deletions
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1154
data/basis/6-31g_star Normal file
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2
ocaml/qp_create_ezfio_from_xyz.ml
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@ -148,7 +148,7 @@ let run ?o b c m xyz_file =
let alt_channel = basis_channel x.Atom.element in let alt_channel = basis_channel x.Atom.element in
Basis.read_element alt_channel i x.Atom.element Basis.read_element alt_channel i x.Atom.element
end end
| _ -> assert false | x -> raise x
) )
|> List.concat |> List.concat
in in

14
src/Hartree_Fock/diagonalize_fock.irp.f
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@ -26,23 +26,33 @@
lwork = -1 lwork = -1
liwork = -1 liwork = -1
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
! diagonal_Fock_matrix_mo, work, lwork, info)
if (info /= 0) then if (info /= 0) then
print *, irp_here//' failed' print *, irp_here//' failed : ', info
stop 1 stop 1
endif endif
lwork = int(work(1)) lwork = int(work(1))
liwork = iwork(1) liwork = iwork(1)
deallocate(work,iwork) deallocate(work,iwork)
allocate(work(lwork), iwork(liwork) ) allocate(work(lwork), iwork(liwork) )
! deallocate(work)
! allocate(work(lwork))
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
! diagonal_Fock_matrix_mo, work, lwork, info)
if (info /= 0) then if (info /= 0) then
print *, irp_here//' failed' print *, irp_here//' failed : ', info
stop 1 stop 1
endif endif
do j=1,mo_tot_num do j=1,mo_tot_num