subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) use bitmasks use selection_types implicit none integer, intent(in) :: i_generator 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 :: mat(N_states, mo_tot_num, mo_tot_num) integer :: h1,h2,s1,s2,i1,i2,ib,sp,k 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_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 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 s1=1,2 do s2=s1,2 sp = s1 if(s1 /= s2) sp = 3 do i1=N_holes(s1),1,-1 ! Generate low excitations first ib = 1 if(s1 == s2) ib = i1+1 do i2=N_holes(s2),ib,-1 ! Generate low excitations first h1 = hole_list(i1,s1) h2 = hole_list(i2,s2) call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int) logical :: banned(mo_tot_num, mo_tot_num) logical :: bannedOrb(mo_tot_num, 2) banned = .false. bannedOrb = .false. call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch) if(fullMatch) cycle call spot_occupied(mask, bannedOrb) mat = 0d0 call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat) call fill_buffer_double(i_generator, sp, h1, h2, banned, bannedOrb, fock_diag_tmp, E0, mat, buf) end do end do end do end do end subroutine subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, mat, buf) use bitmasks use selection_types implicit none integer, intent(in) :: i_generator, sp, h1, h2 double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) double precision, intent(in) :: fock_diag_tmp(mo_tot_num) double precision, intent(in) :: E0(N_states) type(selection_buffer), intent(inout) :: buf logical :: ok integer :: s1, s2, p1, p2, ib integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) double precision :: e_pert, delta_E, val, Hii double precision, external :: diag_H_mat_elem_fock if(N_states > 1) stop "fill_buffer_double N_states > 1" if(sp == 3) then s1 = 1 s2 = 2 else s1 = sp s2 = sp end if call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) do p1=1,mo_tot_num if(bannedOrb(p1, s1)) cycle ib = 1 if(sp /= 3) ib = p1+1 do p2=ib,mo_tot_num if(bannedOrb(p2, s2)) cycle if(banned(p1,p2)) cycle if(mat(1, p1, p2) == 0d0) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) val = mat(1, p1, p2) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) delta_E = E0(1) - Hii if (delta_E < 0.d0) then e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E) else e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E) endif if(dabs(e_pert) > buf%mini) call add_to_selection_buffer(buf, det, e_pert) end do end do end subroutine subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat) use bitmasks implicit none integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) integer, intent(in) :: sp, i_gen, N_sel logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) ! intent out integer :: i, j, h(0:2,2), p(0:4,2), 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 > 4) 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(i < i_gen) then if(nt == 4) call past_d2(banned, p, sp) if(nt == 3) call past_d1(bannedOrb, p) else if(i == i_gen) mat = 0d0 if(nt == 4) then call get_d2(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i)) else if(nt == 3) then call get_d1(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i)) else call get_d0(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i)) end if end if end do end subroutine subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) use bitmasks implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int, 2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(mo_tot_num, mo_tot_num, N_states) integer, intent(in) :: h(0:2,2), p(0:4,2), sp double precision, external :: get_phase_bi integer :: i, j, tip, ma, mi, puti, putj integer :: h1, h2, p1, p2 double precision :: hij, phase tip = p(0,1) * p(0,2) ma = sp if(p(0,1) > p(0,2)) ma = 1 if(p(0,1) < p(0,2)) ma = 2 mi = mod(ma, 2) + 1 if(sp == 3) then if(tip == 3) then putj = p(1, 2) do i = 1, 3 puti = p(i, ma) p1 = p(mod(i, 3) + 1, ma) p2 = p(mod(i+1, 3) + 1, ma) hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) if(ma == 1) then mat(:, puti, putj) += coefs * hij else mat(:, putj, puti) += coefs * hij end if end do else ! tip == 4 do i = 1,2 do j = 1,2 puti = p(i, 1) putj = p(j, 2) p1 = p(mod(i, 2) + 1, 1) p2 = p(mod(j, 2) + 1, 2) hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end do end do end if else !! AA/BB if(tip == 0) then do i=1,3 puti = p(i, ma) do j=i+1,4 putj = p(j, ma) if(j == i+1) then p1 = p(mod(j, 4) + 1, ma) p2 = p(mod(j+1, 4) + 1, ma) else if(j == i+2) then p1 = p(mod(i, 4) + 1, ma) p2 = p(mod(j, 4) + 1, ma) else p1 = 2 p2 = 3 end if hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end do end do else if(tip == 3) then p2 = p(1, mi) do i=1,3 p1 = p(i, ma) puti = p(mod(i, 3) + 1, ma) putj = p(mod(i+1, 3) + 1, ma) hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, ma, mi, h1, p1, h2, p2) mat(:, min(puti, putj), max(puti, putj)) += coefs * hij end do else ! tip == 4 puti = p(1, sp) putj = p(2, sp) p1 = p(1, mi) p2 = p(2, mi) hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) mat(:, puti, putj) += coefs * hij end if end if end subroutine subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, ho, pa, sp, coefs) use bitmasks implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int, 2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) integer(bit_kind) :: det(N_int, 2) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) double precision :: hij, tmp_row(N_states, mo_tot_num) double precision, external :: get_phase_bi logical :: lbanned(mo_tot_num, 2), ok integer :: ms, i, i1, i2, j, hole, tmp, s(3), p(3) integer, intent(in) :: ho(0:2,2), pa(0:4,2), sp do i = 1, pa(0,1) s(i) = 1 p(i) = pa(i, 1) end do j = i do i = 1, pa(0,2) s(j) = 2 p(j) = pa(i, 2) j += 1 end do if(ho(0,1) == 1) then hole = ho(1,1) else hole = ho(1,2) end if lbanned = bannedOrb do i=1, 3 lbanned(p(i), s(i)) = .true. end do do i=1, 3 if(lbanned(p(i), s(i))) cycle if(sp /= 3 .and. sp /= s(i)) cycle ms = sp if(sp == 3) ms = mod(s(i), 2) + 1 i1 = mod(i,3)+1 i2 = mod(i+1,3)+1 if(s(i1) /= s(i2)) then if(s(i1) /= ms) then tmp = i1 i1 = i2 i2 = tmp end if tmp_row = 0d0 do j=1,mo_tot_num if(lbanned(j, s(i))) cycle tmp_row(:, j) += coefs * integral8(p(i1), p(i2), j, hole) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2)) end do if(ms == 1) then mat(:, :, p(i)) += tmp_row else mat(:, p(i), :) += tmp_row end if else do j=1,mo_tot_num if(lbanned(j, s(i))) cycle tmp_row(:, j) += coefs * (integral8(p(i1), p(i2), j, hole) - integral8(p(i2), p(i1), j, hole)) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2)) end do mat(:, :p(i), p(i)) += tmp_row(:, :p(i)) mat(:, p(i), p(i):) += tmp_row(:, p(i):) end if end do !! MONO do i=1, 2 do j=i+1,3 if(bannedOrb(p(i), s(i)) .or. bannedOrb(p(j), s(j))) cycle if((s(i) /= s(j) .or. sp /= s(i)) .and. (s(i) == s(j) .or. sp /= 3)) cycle call apply_particles(mask, s(i), p(i), s(j), p(j), det, ok, N_int) call i_h_j(gen, det, N_int, hij) if(s(i) == s(j)) then mat(:, p(i), p(j)) += coefs * hij else if(s(i) == 1) then mat(:, p(i), p(j)) += coefs * hij else mat(:, p(j), p(i)) += coefs * hij end if end do end do end subroutine subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) use bitmasks implicit none integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2), phasemask(N_int, 2) logical, intent(in) :: bannedOrb(mo_tot_num), banned(mo_tot_num, mo_tot_num) integer(bit_kind) :: det(N_int, 2) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp integer :: i, j, s, h1, h2, p1, p2 double precision :: hij double precision, external :: get_phase_bi logical :: ok if(sp == 3) then ! AB h1 = p(1,1) h2 = p(1,2) do p1=1, mo_tot_num if(bannedOrb(i)) cycle do p2=1, mo_tot_num if(bannedOrb(j)) cycle if(banned(i, j)) cycle ! rentable? if(p1 == h1 .or. p2 == h2) then call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) call i_h_j(gen, det, N_int, hij) mat(:, p1, p2) += coefs * hij else mat(:, p1, p2) += coefs * integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) end if end do end do else ! AA BB s = 1 if(p(0,2) == 2) s =2 h1 = p(1,s) h2 = p(2,s) do p1=1, mo_tot_num if(bannedOrb(i)) cycle do p2=p1+1, mo_tot_num if(bannedOrb(j)) cycle if(banned(i, j)) cycle ! rentable? if(p1 == h1 .or. p2 == h2 .or. p1 == h2 .or. p2 == h1) then call apply_particles(mask, s,p1,s,p2, det, ok, N_int) ASSERT(ok) call i_h_j(gen, det, N_int, hij) mat(:, p1, p2) += coefs * hij else mat(:, p1, p2) += coefs * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2))* get_phase_bi(phasemask, s, s, h1, p1, h2, p2) end if end do end do end if end subroutine subroutine past_d1(bannedOrb, p) use bitmasks implicit none logical, intent(inout) :: bannedOrb(mo_tot_num, 2) integer, intent(in) :: p(0:4, 2) integer :: i,s do s = 1, 2 do i = 1, p(0, s) bannedOrb(p(i, s), s) = .true. end do end do end subroutine subroutine past_d2(banned, p, sp) use bitmasks implicit none logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) integer, intent(in) :: p(0:4, 2), sp integer :: i,j if(sp == 3) then do i=1,p(0,1) do j=1,p(0,2) banned(p(i,1), p(j,2)) = .true. end do end do else do i=1,p(0, sp) do j=1,i-1 banned(p(j,sp), p(i,sp)) = .true. banned(p(i,sp), p(j,sp)) = .true. end do end do end if end subroutine subroutine spot_isinwf(mask, 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 logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) logical, intent(out) :: fullMatch integer :: i, j, na, nb, list(3) 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 do j=1, N_int if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl if(iand(det(j,2,i), mask(j,2)) /= mask(j, 1)) cycle genl end do if(i < i_gen) then fullMatch = .true. return end if 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)) end do call bitstring_to_list(myMask(1,1), list(1), na, N_int) call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) banned(list(1), list(2)) = .true. end do genl end subroutine