diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 7e292d6e..ba922c49 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -13,6 +13,7 @@ subroutine run_cipsi rss = memory_of_double(N_states)*4.d0 call check_mem(rss,irp_here) + N_iter = 1 allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states)) double precision :: hf_energy_ref diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index ae2b7519..4f968ef7 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -12,6 +12,7 @@ subroutine run_stochastic_cipsi double precision, external :: memory_of_double PROVIDE H_apply_buffer_allocated N_generators_bitmask + N_iter = 1 threshold_generators = 1.d0 SOFT_TOUCH threshold_generators