From 32e911cea8323a07dd5d7027f3f3278820820a9b Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Wed, 13 Jul 2016 13:17:26 +0200 Subject: [PATCH] union microlist --- plugins/Full_CI_ZMQ/selection.irp.f | 180 +++++++++++++++++++--------- 1 file changed, 124 insertions(+), 56 deletions(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 75029e5f..efeb4724 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -119,7 +119,7 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - if(N_particles(1) /= (27-9) .or. N_particles(2) /= (27-8) .or. N_holes(1) /= 4 .or. N_holes(2) /= 3) stop "wyyyzkklk" + ! Create excited determinants ! --------------------------- @@ -206,12 +206,11 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, ! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value) ! nok = .false. - sporb = i_particle + (ispin - 1) * mo_tot_num -! ! -! if(N_microlist(sporb) > 0) call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) -! if(nok) cycle + sporb = i_particle + (ispin - 1) * mo_tot_num +! ! ! + if(N_microlist(sporb) > 0) call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) + if(nok) cycle ! - if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:) @@ -266,8 +265,6 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision, intent(in) :: E0(N_states) integer(ZMQ_PTR), intent(in) :: zmq_socket_push - double precision, save :: med = 0d0 - double precision, save :: nmed = 0d0 ASSERT (thr >= 0.d0) integer :: i,j,k,l,j1,j2,i1,i2,ib,jb @@ -295,8 +292,6 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - if(N_particles(1) /= (27-9) .or. N_particles(2) /= (27-8) .or. N_holes(1) /= 4 .or. N_holes(2) /= 3) stop "wyyyzkklk" ! Create excited determinants ! --------------------------- @@ -343,48 +338,69 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4) double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states) + integer :: idx_tmicrolist(N_det_selectors * 4), ptr_tmicrolist(0:mo_tot_num * 2 + 1), N_tmicrolist(0:mo_tot_num * 2) + integer(bit_kind) :: tmicrolist(N_int, 2, N_det_selectors * 4) + double precision :: psi_coef_tmicrolist(psi_selectors_size * 4, N_states) + + + call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, & + microlist, idx_microlist, N_microlist, ptr_microlist, & + tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, & + N_int) - call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int) do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 - psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! : + psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) + enddo + do j=1, ptr_tmicrolist(mo_tot_num * 2 + 1) - 1 + psi_coef_tmicrolist(j,:) = psi_selectors_coef(idx_tmicrolist(j),:) enddo - if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then + if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) then cycle endif ! Create particles ! ---------------- - + integer :: i_particle1, i_particle2, k_particle, j_particle + + do j1=1,N_particles(ispin1) + i_particle1 = particle_list(j1, ispin1) + p1 = i_particle1 + (ispin1 - 1) * mo_tot_num + if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1)) < i_generator) cycle jb = 1 if(ispin1 == ispin2) jb = j1+1 do j2=jb,N_particles(ispin2) exc_det = ion_det - - integer :: i_particle2, k_particle, j_particle i_particle2 = particle_list(j2, ispin2) + + integer :: p1, p2 + + p2 = i_particle2 + (ispin2 - 1) * mo_tot_num + + + if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2)) < i_generator) cycle + + if(N_microlist(p1) < N_microlist(p2)) then + sporb = p1 + else + sporb = p2 + endif + + ! Apply the particle k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index exc_det(k_particle,ispin2) = ibset(exc_det(k_particle,ispin2),j_particle) - integer :: i_particle1 - i_particle1 = particle_list(j1, ispin1) ! Apply the particle k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index exc_det(k_particle,ispin1) = ibset(exc_det(k_particle,ispin1),j_particle) - if(N_microlist(i_particle1 + (ispin1 - 1) * mo_tot_num) < N_microlist(i_particle2 + (ispin2 - 1) * mo_tot_num)) then - sporb = i_particle1 + (ispin1 - 1) * mo_tot_num - else - sporb = i_particle2 + (ispin2 - 1) * mo_tot_num - endif - nmed += N_microlist(0) - med += N_microlist(sporb) - print *, "MICRO", nmed / med + + ! TODO logical, external :: is_in_wavefunction @@ -395,19 +411,53 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp, double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states) i_H_psi_value = 0d0 i_H_psi_value2 = 0d0 + integer :: sporb ! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value) -! call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) -! if(nok) cycle -! + + ! call check_past(exc_det, microlist, idx_microlist, N_microlist(0), i_generator, nok, N_int) ! if(nok) cycle -! + + nok = .false. + call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) + if(nok) cycle if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) i_H_psi_value = i_H_psi_value + i_H_psi_value2 + + integer :: c1, c2 + double precision :: hij + c1 = ptr_tmicrolist(p1) + c2 = ptr_tmicrolist(p2) + do while(.true.) + if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then + call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2) + i_H_psi_value = i_H_psi_value + i_H_psi_value2 + + call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*4,N_states,i_H_psi_value2) + i_H_psi_value = i_H_psi_value + i_H_psi_value2 + exit + endif + + if(idx_tmicrolist(c1) < idx_tmicrolist(c2)) then + call i_H_j(exc_det,tmicrolist(1,1,c1),N_int,hij) + do j = 1, N_states + i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c1,j)*hij + enddo + c1 += 1 + else + call i_H_j(exc_det,tmicrolist(1,1,c2),N_int,hij) + do j = 1, N_states + i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c2,j)*hij + enddo + if(idx_tmicrolist(c1) == idx_tmicrolist(c2)) c1 = c1 + 1 + c2 += 1 + end if + enddo + double precision :: Hii, diag_H_mat_elem_fock Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int) double precision :: delta_E, e_pert @@ -479,7 +529,6 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl continue else if(nt < 3) then if(i < i_cur) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO - print *, i, i_cur N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY! ptr_microlist(:) = 1 return @@ -543,7 +592,8 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl end subroutine -subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) +subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, & + tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, Nint) use bitmasks integer, intent(in) :: Nint, i_cur, N_minilist integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) @@ -551,8 +601,11 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4) integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4) + integer, intent(out) :: N_tmicrolist(0:mo_tot_num*2), ptr_tmicrolist(0:mo_tot_num*2+1), idx_tmicrolist(N_minilist*4) + integer(bit_kind), intent(out) :: tmicrolist(Nint,2,N_minilist*4) + integer :: i,j,k,s,nt,n_element(2) - integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1) + integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1) integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) integer :: mo_tot_num_2 mo_tot_num_2 = mo_tot_num+mo_tot_num @@ -565,6 +618,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl do i=0,mo_tot_num_2 N_microlist(i) = 0 + N_tmicrolist(i) = 0 enddo do i=1, N_minilist @@ -577,32 +631,40 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl if(nt > 4) then !! TOO MANY DIFFERENCES continue - else if(nt < 3 .and. i < i_cur) then - N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! - ptr_microlist = 1 - return - else if(nt == 4) then + else if(nt < 3) then + if(i < i_cur) then + N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! + ptr_microlist = 1 + N_tmicrolist = 0 !!!! PAST LINKED TO EVERYBODY! + ptr_tmicrolist = 1 + return + else + N_microlist(0) = N_microlist(0) + 1 + endif + else call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) do s=1,2 do j=1,n_element(s) - nt = list(j,s) + mo_tot_num * (s-1) - N_microlist(nt) = N_microlist(nt) + 1 + k = list(j,s) + mo_tot_num * (s-1) + if(nt == 4) N_microlist(k) = N_microlist(k) + 1 + if(nt == 3) N_tmicrolist(k) = N_tmicrolist(k) + 1 end do end do - else - N_microlist(0) = N_microlist(0) + 1 endif end do ptr_microlist(0) = 1 + ptr_tmicrolist(0) = 1 do i=1,mo_tot_num_2+1 ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) + ptr_tmicrolist(i) = ptr_tmicrolist(i-1) + N_tmicrolist(i-1) end do do i=0,mo_tot_num_2+1 cur_microlist(i) = ptr_microlist(i) + cur_tmicrolist(i) = ptr_tmicrolist(i) end do @@ -615,24 +677,35 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) - - if(n_element(1) + n_element(2) < 4) then + if(n_element(1) + n_element(2) > 4) then + cycle + else if(n_element(1) + n_element(2) < 3) then idx_microlist(cur_microlist(0)) = i do k=1,Nint microlist(k,1,cur_microlist(0)) = minilist(k,1,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i) enddo cur_microlist(0) = cur_microlist(0) + 1 - else if(n_element(1) + n_element(2) == 4) then + else ! if(n_element(1) + n_element(2) == 4) then do s = 1, 2 do j=1,n_element(s) nt = list(j,s) + mo_tot_num * (s-1) - idx_microlist(cur_microlist(nt)) = i - do k=1,Nint - microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) - microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) - enddo - cur_microlist(nt) = cur_microlist(nt) + 1 + + if(n_element(1) + n_element(2) == 4) then + idx_microlist(cur_microlist(nt)) = i + do k=1,Nint + microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) + microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) + enddo + cur_microlist(nt) = cur_microlist(nt) + 1 + else + idx_tmicrolist(cur_tmicrolist(nt)) = i + do k=1,Nint + tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,i) + tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,i) + enddo + cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1 + endif end do end do end if @@ -657,11 +730,6 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint) s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i))) end do if(s <= 4) then - if(s /= 2 .and. s /= 4) then - print *,s - call debug_det(det, N_int) - stop "s" - endif ok = .true. return end if