diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f index c40ba2d4..2ce6f854 100644 --- a/plugins/Generators_full/generators.irp.f +++ b/plugins/Generators_full/generators.irp.f @@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] N_det_generators = N_det do i=1,N_det norm = norm + psi_average_norm_contrib_sorted(i) - if (norm >= threshold_generators) then + if (norm > threshold_generators+1d-10) then N_det_generators = i exit endif @@ -29,7 +29,6 @@ END_PROVIDER ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC - integer :: i, k psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det) psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states) @@ -44,7 +43,6 @@ END_PROVIDER ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC - integer :: i, k psi_det_sorted_gen = psi_det_sorted psi_coef_sorted_gen = psi_coef_sorted psi_det_sorted_gen_order = psi_det_sorted_order diff --git a/plugins/dress_zmq/alpha_factory.irp.f b/plugins/dress_zmq/alpha_factory.irp.f index e5b670fb..ed6c7065 100644 --- a/plugins/dress_zmq/alpha_factory.irp.f +++ b/plugins/dress_zmq/alpha_factory.irp.f @@ -66,7 +66,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index integer(bit_kind), allocatable:: preinteresting_det(:,:,:) integer ,allocatable :: abuf(:), labuf(:) - allocate(abuf(0:N_det*6), labuf(0:N_det)) + allocate(abuf(N_det*6), labuf(N_det)) allocate(preinteresting_det(N_int,2,N_det)) @@ -386,7 +386,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, integer(bit_kind), allocatable :: det_minilist(:,:,:) - allocate(abuf(0:siz), labuf(0:N_det), putten(N_det), det_minilist(N_int, 2, N_det)) + allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det)) do i=1,siz abuf(i) = psi_from_sorted_gen(rabuf(i)) @@ -703,7 +703,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer, intent(inout) :: abuf(0:*) + integer, intent(inout) :: abuf(*) integer, intent(in) :: i_gen logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num) @@ -831,7 +831,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp) implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer, intent(inout) :: abuf(0:*) + integer, intent(inout) :: abuf(*) integer,intent(in) :: i_gen logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer(bit_kind) :: det(N_int, 2) diff --git a/plugins/dress_zmq/dress_slave.irp.f b/plugins/dress_zmq/dress_slave.irp.f index 6de3e2da..33238df2 100644 --- a/plugins/dress_zmq/dress_slave.irp.f +++ b/plugins/dress_zmq/dress_slave.irp.f @@ -50,9 +50,7 @@ subroutine run_wf else if (zmq_state(:5) == 'dress') then ! Dress ! --------- - !call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle - !TOUCH psi_det if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle @@ -60,7 +58,7 @@ subroutine run_wf if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle dress_stoch_istate = int(tmp) psi_energy(1:N_states) = energy(1:N_states) - TOUCH psi_energy dress_stoch_istate state_average_weight + TOUCH psi_energy dress_stoch_istate state_average_weight PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order