diff --git a/plugins/CAS_SD/cas_sd_selected.irp.f b/plugins/CAS_SD/cas_sd_selected.irp.f index 5fbe8394..08cfcf41 100644 --- a/plugins/CAS_SD/cas_sd_selected.irp.f +++ b/plugins/CAS_SD/cas_sd_selected.irp.f @@ -59,9 +59,8 @@ program full_ci if(do_pt2_end)then print*,'Last iteration only to compute the PT2' -! threshold_selectors = 1.d0 -! threshold_generators = 0.999d0 -! soft_touch threshold_selectors + threshold_selectors = 1.d0 + threshold_generators = 0.999d0 call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st) print *, 'Final step' diff --git a/plugins/FOBOCI/new_approach.irp.f b/plugins/FOBOCI/new_approach.irp.f index 115db3ec..49dcafc3 100644 --- a/plugins/FOBOCI/new_approach.irp.f +++ b/plugins/FOBOCI/new_approach.irp.f @@ -408,7 +408,6 @@ subroutine new_approach deallocate(dressing_matrix_restart_2h1p) deallocate(dressing_diag_good_det) - print*,'YOUPI C EST FINI !!' end diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg index b7ef21d6..2fa29cf0 100644 --- a/plugins/Hartree_Fock/EZFIO.cfg +++ b/plugins/Hartree_Fock/EZFIO.cfg @@ -33,9 +33,3 @@ doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtua interface: ezfio,provider,ocaml default: False -[take_input_guess] -type: logical -doc: If true, the MOs in the directory are taken as input -interface: ezfio,provider,ocaml -default: False - diff --git a/src/Determinants/connected_to_ref.irp.f b/src/Determinants/connected_to_ref.irp.f index b93b18b6..7a54bdbc 100644 --- a/src/Determinants/connected_to_ref.irp.f +++ b/src/Determinants/connected_to_ref.irp.f @@ -189,6 +189,39 @@ logical function is_connected_to(key,keys,Nint,Ndet) enddo end +logical function is_connected_to_by_mono(key,keys,Nint,Ndet) + use bitmasks + implicit none + integer, intent(in) :: Nint, Ndet + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + + integer :: i, l + integer :: degree_x2 + + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + is_connected_to_by_mono = .false. + + do i=1,Ndet + degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & + popcnt(xor( key(1,2), keys(1,2,i))) + !DEC$ LOOP COUNT MIN(3) + do l=2,Nint + degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +& + popcnt(xor( key(l,2), keys(l,2,i))) + enddo + if (degree_x2 > 2) then + cycle + else + is_connected_to_by_mono = .true. + return + endif + enddo +end + integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet) use bitmasks