diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index c0778a1b..2463b762 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -290,20 +290,13 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d monoAdo = .true. monoBdo = .true. - + do k=1,N_int - !if(buf%N > 0) then - ! hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - ! hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - ! particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - ! particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - !else - hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) - !end if + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) enddo diff --git a/plugins/dress_zmq/alpha_factory.irp.f b/plugins/dress_zmq/alpha_factory.irp.f index 39284da1..190a94ad 100644 --- a/plugins/dress_zmq/alpha_factory.irp.f +++ b/plugins/dress_zmq/alpha_factory.irp.f @@ -74,26 +74,19 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index monoAdo = .true. monoBdo = .true. + do k=1,N_int - !hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index)) - !hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index)) - !particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index)) - !particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index)) - hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) - + hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index)) + !hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) + !hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) + !particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) + !particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) + enddo - - !if(i_generator == 34) then - ! call debug_det(psi_det_generators(1,1,34), N_int) - ! call debug_det(generators_bitmask(1,1,s_part,bitmask_index), N_int) - ! call debug_det(particle, N_int) - ! print *, "dddddddddddd" - ! stop - !end if integer :: N_holes(2), N_particles(2) integer :: hole_list(N_int*bit_kind_size,2) diff --git a/plugins/dress_zmq/dress_zmq_routines.irp.f b/plugins/dress_zmq/dress_zmq_routines.irp.f index 4dc75236..bde2c6d8 100644 --- a/plugins/dress_zmq/dress_zmq_routines.irp.f +++ b/plugins/dress_zmq/dress_zmq_routines.irp.f @@ -5,7 +5,7 @@ subroutine dress_zmq() read_wf = .True. SOFT_TOUCH read_wf - call set_generators_bitmasks_as_holes_and_particles + if (.True.) then integer :: i,j do j=1,N_states diff --git a/plugins/shiftedbk/shifted_bk.irp.f b/plugins/shiftedbk/shifted_bk.irp.f index d2b5bdeb..4c0408d8 100644 --- a/plugins/shiftedbk/shifted_bk.irp.f +++ b/plugins/shiftedbk/shifted_bk.irp.f @@ -1,9 +1,10 @@ -program mrcc_sto +program shifted_bk implicit none BEGIN_DOC ! TODO END_DOC + call diagonalize_CI() call dress_zmq() end @@ -64,7 +65,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili do i=1,Nstates de = E0_denominator(i) - haa - if(DABS(de) < 1D-2) cycle + if(DABS(de) < 1D-5) cycle c_alpha = a_h_psi(i) / de