diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index 7cf27d0e..204498af 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -19,14 +19,14 @@ subroutine run double precision :: E_CI_before, relative_error, absolute_error, eqt allocate (pt2(N_states)) - call diagonalize_CI() - pt2 = 0.d0 +! call diagonalize_CI() + pt2(:) = 0.d0 - E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion + E_CI_before = psi_energy(1) + nuclear_repulsion threshold_selectors = 1.d0 - threshold_generators = 1d0 - relative_error = 1.d-9 - absolute_error = 1.d-9 + threshold_generators = 1.d0 + relative_error = 1.d-3 + absolute_error = 1.d-5 call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt) print *, 'Final step' print *, 'N_det = ', N_det diff --git a/src/Utils/map_functions.irp.f b/src/Utils/map_functions.irp.f index c08182c6..bb82243e 100644 --- a/src/Utils/map_functions.irp.f +++ b/src/Utils/map_functions.irp.f @@ -101,8 +101,8 @@ subroutine map_load_from_disk(filename,map) k = map % consolidated_idx (i+2_8) l = map % consolidated_idx (i+1_8) n_elements = int(k - l, 4) - key_p => map % consolidated_key (l:l+n_elements) - value_p => map % consolidated_value ( l:l+n_elements ) + key_p => map % consolidated_key (l:l+n_elements-1) + value_p => map % consolidated_value ( l:l+n_elements-1 ) map % map(i) % key => key_p map % map(i) % value => value_p map % map(i) % sorted = .True.