From 177c6722acd317d21a1717c8343d4c7d2bb59356 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 11 Dec 2014 01:35:42 +0100 Subject: [PATCH] Added 6-31g_star basis set --- data/basis/6-31g_star | 1154 +++++++++++++++++++++++ ocaml/qp_create_ezfio_from_xyz.ml | 2 +- src/Hartree_Fock/diagonalize_fock.irp.f | 14 +- 3 files changed, 1167 insertions(+), 3 deletions(-) create mode 100644 data/basis/6-31g_star diff --git a/data/basis/6-31g_star b/data/basis/6-31g_star new file mode 100644 index 00000000..b0b86019 --- /dev/null +++ b/data/basis/6-31g_star @@ -0,0 +1,1154 @@ +LITHIUM +S 6 + 1 642.4189200 0.0021426 + 2 96.7985150 0.0162089 + 3 22.0911210 0.0773156 + 4 6.2010703 0.2457860 + 5 1.9351177 0.4701890 + 6 0.6367358 0.3454708 +S 3 + 1 2.3249184 -0.0350917 + 2 0.6324306 -0.1912328 + 3 0.0790534 1.0839878 +P 3 + 1 2.3249184 0.0089415 + 2 0.6324306 0.1410095 + 3 0.0790534 0.9453637 +S 1 + 1 0.0359620 1.0000000 +P 1 + 1 0.0359620 1.0000000 +D 1 + 1 0.2000000 1.0000000 + +BERYLLIUM +S 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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 Basis.read_element alt_channel i x.Atom.element end - | _ -> assert false + | x -> raise x ) |> List.concat in diff --git a/src/Hartree_Fock/diagonalize_fock.irp.f b/src/Hartree_Fock/diagonalize_fock.irp.f index 3ee0d298..90bfddcb 100644 --- a/src/Hartree_Fock/diagonalize_fock.irp.f +++ b/src/Hartree_Fock/diagonalize_fock.irp.f @@ -26,23 +26,33 @@ lwork = -1 liwork = -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) +! 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 - print *, irp_here//' failed' + print *, irp_here//' failed : ', info stop 1 endif lwork = int(work(1)) liwork = iwork(1) deallocate(work,iwork) 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),& 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 - print *, irp_here//' failed' + print *, irp_here//' failed : ', info stop 1 endif do j=1,mo_tot_num