diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index d651f77f..087a5579 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -177,7 +177,7 @@ subroutine ZMQ_pt2(pt2) generator_per_task = 1 ! tbc(0)/300 + 1 print *, 'TASKS REVERSED' !do i=1,tbc(0),generator_per_task - do i=tbc(0),1,-1 ! generator_per_task + do i=1,tbc(0) ! generator_per_task i_generator_end = min(i+generator_per_task-1, tbc(0)) !print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end) if(i > 10) then diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 60979329..f6ecdaa7 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -115,164 +115,6 @@ end subroutine -! Selection single -! ---------------- - -subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - BEGIN_DOC -! Select determinants connected to i_det by H - END_DOC - integer, intent(in) :: i_gen - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: vect(N_states, mo_tot_num) - logical :: bannedOrb(mo_tot_num) - integer :: i, j, k - integer :: h1,h2,s1,s2,i1,i2,ib,sp - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) - logical :: fullMatch, ok - - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) - enddo - - ! Create lists of holes and particles - ! ----------------------------------- - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - do sp=1,2 - do i=1, N_holes(sp) - h1 = hole_list(i,sp) - call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) - bannedOrb = .true. - do j=1,N_particles(sp) - bannedOrb(particle_list(j, sp)) = .false. - end do - call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch) - if(fullMatch) cycle - vect = 0d0 - call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) - call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - end do - enddo -end subroutine - - -subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1 - double precision, intent(in) :: vect(N_states, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp - double precision, external :: diag_H_mat_elem_fock - - - call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1)) cycle - if(vect(1, p1) == 0d0) cycle - call apply_particle(mask, sp, p1, det, ok, N_int) - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - val = vect(istate, p1) + vect(istate, p1) - delta_E = E0(istate) - Hii - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) += e_pert - if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert - end do - - if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert) - end do -end subroutine - - -subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) - double precision, intent(in) :: coefs(N_states, N_sel) - integer, intent(in) :: sp, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - - integer :: i, j, h(0:2,2), p(0:3,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 3) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(nt == 3) then - call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else if(nt == 2) then - call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else - call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - end if - end do -end subroutine - - subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) use bitmasks implicit none @@ -420,57 +262,6 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) end subroutine -subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N, sp - logical, intent(inout) :: banned(mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3), nt - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - nt = 0 - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) - end do - - if(nt > 3) cycle - - if(nt <= 2 .and. i < i_gen) then - fullMatch = .true. - return - end if - - call bitstring_to_list(myMask(1,sp), list(1), na, N_int) - - if(nt == 3 .and. i < i_gen) then - do j=1,na - banned(list(j)) = .true. - end do - else if(nt == 1 .and. na == 1) then - banned(list(1)) = .true. - end if - end do genl -end subroutine - - - - ! Selection double ! ----------------