diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 8015d484..436a6946 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -658,41 +658,42 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p i_H_psi_value = i_H_psi_value + i_H_psi_value2 end if + if(.false.) then ! DET DRIVEN + integer :: c1, c2 + double precision :: hij + c1 = ptr_futur_tmicrolist(p1) + c2 = ptr_futur_tmicrolist(p2) + do while(.true.) + if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then + if(ptr_tmicrolist(p1+1) /= c1) 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*3,N_states,i_H_psi_value2) + i_H_psi_value = i_H_psi_value + i_H_psi_value2 + end if - integer :: c1, c2 - double precision :: hij - c1 = ptr_futur_tmicrolist(p1) - c2 = ptr_futur_tmicrolist(p2) - do while(.true.) - if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then - if(ptr_tmicrolist(p1+1) /= c1) 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*3,N_states,i_H_psi_value2) - i_H_psi_value = i_H_psi_value + i_H_psi_value2 - end if + if(ptr_tmicrolist(p2+1) /= c2) then + 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*3,N_states,i_H_psi_value2) + i_H_psi_value = i_H_psi_value + i_H_psi_value2 + endif - if(ptr_tmicrolist(p2+1) /= c2) then - 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*3,N_states,i_H_psi_value2) - i_H_psi_value = i_H_psi_value + i_H_psi_value2 + exit endif - 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 + 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 + end if 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) @@ -902,12 +903,12 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl integer :: i,j,k,s,nt,nt2 integer, allocatable :: n_element(:,:), idx(:), list(:,:,:) integer :: 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(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2), tmp_det(Nint, 2) integer :: mo_tot_num_2, pwen(4), pweni logical,intent(out) :: isinwf(mo_tot_num*2, mo_tot_num*2) double precision, intent(out) :: d0s(mo_tot_num, mo_tot_num, N_states) double precision :: integ(mo_tot_num, mo_tot_num) - logical :: banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2) + logical :: localbanned(mo_tot_num*2), banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2), ok banned = .false. banned_pair = .false. @@ -960,7 +961,10 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl do j=1,n_element(s,idx(0)) k = list(j,s,idx(0)) + 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 + if(nt == 3) then + N_tmicrolist(k) = N_tmicrolist(k) + 1 + if(idx(i) < i_cur) banned(nt) = .true. + end if end do end do endif @@ -985,10 +989,9 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl do s = 1, 2 do j=1,n_element(s,i) nt = list(j,s,i) + mo_tot_num * (s-1) + pweni += 1 + pwen(pweni) = nt if(n_element(1,i) + n_element(2,i) == 4) then - pweni += 1 - pwen(pweni) = nt - idx_microlist(cur_microlist(nt)) = idx(i) do k=1,Nint microlist(k,1,cur_microlist(nt)) = minilist(k,1,idx(i)) @@ -996,7 +999,6 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl enddo cur_microlist(nt) = cur_microlist(nt) + 1 else - if(idx(i) < i_cur) banned(nt) = .true. idx_tmicrolist(cur_tmicrolist(nt)) = idx(i) do k=1,Nint tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,idx(i)) @@ -1035,16 +1037,36 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl isinwf(nt2, nt) = .true. !!!! INTEGRAL DRIVEN ! !!!!!!!!!!!!!!!!!!!! - call get_d0(minilist(1,1,idx(i)), banned, banned_pair, integ, key_mask, 1+(nt2-1)/mo_tot_num, 1+(nt-1)/mo_tot_num, & - mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1) + call get_d0(minilist(1,1,idx(i)), banned, banned_pair, d0s, key_mask, 1+(nt2-1)/mo_tot_num, 1+(nt-1)/mo_tot_num, & + mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1, psi_selectors_coef(idx(i), :)) - do j=1, N_states - do nt2=1, mo_tot_num - do nt=1, mo_tot_num - d0s(nt,nt2,j) = d0s(nt,nt2,j) + (integ(nt,nt2) * psi_selectors_coef(idx(i), j)) !!! SUPPOSE MINILIST = SELECTORS !!!! - end do - end do +! do j=1, N_states +! do nt2=1, mo_tot_num +! do nt=1, mo_tot_num +! d0s(nt,nt2,j) = d0s(nt,nt2,j) + (integ(nt,nt2) * psi_selectors_coef(idx(i), j)) !!! SUPPOSE MINILIST = SELECTORS !!!! +! end do +! end do +! end do + else if(.true. .and. n_element(1, i) + n_element(2, i) == 3) then ! INTEGRAL DRIVEN + ! -459.6399263191298 + pweni = 0 + do s = 1, 2 + do j=1,n_element(s,i) + nt = list(j,s,i) + mo_tot_num * (s-1) + pweni += 1 + pwen(pweni) = nt + end do end do + + call get_d1(minilist(1,1,idx(i)), banned, banned_pair, d0s, key_mask, pwen, psi_selectors_coef(idx(i), :)) + +! do k=1, N_states +! do nt2=1, mo_tot_num +! do nt=1, mo_tot_num +! d0s(nt,nt2,k) = d0s(nt,nt2,k) + (integ(nt,nt2) * psi_selectors_coef(idx(i), k)) !!! SUPPOSE MINILIST = SELECTORS !!!! +! end do +! end do +! end do end if end do @@ -1052,19 +1074,171 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl end subroutine -subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2) +subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + logical, intent(in) :: banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2) + integer(bit_kind) :: deth(N_int, 2), det(N_int, 2), i8 + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(mo_tot_num, mo_tot_num, N_states) + double precision :: hij, phase, inv, inv2 + integer, intent(in) :: pwen(3) + integer :: s(3), p(3), i, j, k, h1, h2, ns(2), sm, mwen, a1, a2, pwens(2), sp, st + integer :: sfix, pfix + integer :: exc(0:2, 2, 2) + logical :: lbanned(mo_tot_num*2) + logical :: ok, mono, ab + + lbanned = banned + !mat = 0d0 + pwens = 0 + + ns = 0 + do sp=1,2 + do i=1, N_int + ns(sp) += popcnt(gen(i, sp)) - popcnt(mask(i, sp)) + i8 = iand(not(gen(i, sp)), mask(i, sp)) + if(i8 /= 0_8) then + sfix = sp + pfix = 1+trailz(i8) + bit_kind*8*(i-1) + end if + end do + end do + + + do i=1,3 + s(i) = 1+(pwen(i)-1)/mo_tot_num + p(i) = 1+mod(pwen(i)-1, mo_tot_num) + pwens(s(i)) += 1 + end do + + do i=1,3 + if(s(i) == 1 .and. ns(1) == 0) cycle + if(s(i) == 2 .and. ns(2) == 0) cycle + if(lbanned(pwen(i))) cycle + ab = pwens(s(i)) == 2 + + if(ns(1) == 1) sm = mod(s(i), 2) + 1 + if(ns(1) == 2) sm = 1 + if(ns(2) == 2) sm = 2 + + lbanned(pwen(i)) = .true. + + if(ab) then + if(s(mod(i,3)+1) == 2) then + a1 = mod(i, 3) + 1 + a2 = mod(i+1, 3) + 1 + else + a2 = mod(i,3)+1 + a1 = mod(i+1,3)+1 + end if + + exc(0, :, 1) = 1 + exc(0, :, 2) = 1 + exc(1, 1, 1) = p(a2) + exc(1, 1, 2) = p(a1) + exc(1, 2, sfix) = pfix + + call apply_particle(mask, (/0, 0 ,s(i), p(i) /), deth, ok, N_int) + + do j=1,mo_tot_num + mwen = j + (sm-1)*mo_tot_num + if(lbanned(mwen)) cycle + call apply_particle(deth, (/0,0,sm,j/), det, ok, N_int) + if(.not. ok) cycle + + mono = mwen == pwen(a1) .or. mwen == pwen(a2) + if(mono) then + call i_h_j(gen, det, N_int, hij) + else + exc(1, 2, sm) = j + call get_double_excitation_phase(gen, det, exc, phase, N_int) + if(sfix == 1) hij = integral8(j, pfix, p(a1), p(a2)) * phase + if(sfix == 2) hij = integral8(pfix, j, p(a1), p(a2)) * phase + end if + + if(ns(1) == 1) then + do st=1, N_states + if(sm == 2) mat(j, p(i), st) = mat(j, p(i), st) + hij * coefs(st) + if(sm == 1) mat(p(i), j, st) = mat(p(i), j, st) + hij * coefs(st) + end do + else + do st=1, N_states + mat(j, p(i), st) += hij * coefs(st) + mat(p(i), j, st) += hij * coefs(st) + end do + end if + end do + + else !! AA / BB + a1 = mod(i,3)+1 + a2 = mod(i+1,3)+1 + + h1 = p(a1) + h2 = p(a2) + inv = 1d0 + if(h1 > h2) inv = -1d0 + + if(pwens(s(i)) == 1) sp = mod(s(i), 2)+1 + if(pwens(s(i)) == 3) sp = s(i) + + exc(0, :, sp) = 2 + exc(0, :, mod(sp, 2)+1) = 0 + exc(1, 1, sp) = min(h1, h2) + exc(2, 1, sp) = max(h1, h2) + + call apply_particle(mask, (/0, 0 ,s(i), p(i) /), deth, ok, N_int) + + do j=1,mo_tot_num + if(j == pfix) inv = -inv + mwen = j + (sm-1)*mo_tot_num + if(lbanned(mwen)) cycle + call apply_particle(deth, (/0,0,sm,j/), det, ok, N_int) + if(.not. ok) cycle + + mono = mwen == pwen(a1) .or. mwen == pwen(a2) + if(mono) then + call i_h_j(gen, det, N_int, hij) + else + exc(1, 2, sfix) = min(j,pfix) + exc(2, 2, sp) = max(j,pfix) + call get_double_excitation_phase(gen, det, exc, phase, N_int) + hij = (integral8(j, pfix, h1, h2) - integral8(pfix,j, h1, h2))*phase*inv + end if + if(ns(1) == 1) then + do st=1, N_states + if(sm == 2) mat(j, p(i), st) = mat(j, p(i), st) + hij * coefs(st) + if(sm == 1) mat(p(i), j, st) = mat(p(i), j, st) + hij * coefs(st) + end do + else + do st=1, N_states + mat(j, p(i), st) += hij * coefs(st) + mat(p(i), j, st) += hij * coefs(st) + end do + end if + end do + end if + end do + +end subroutine + + +subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs) use bitmasks implicit none - double precision, intent(out) :: mat(mo_tot_num, mo_tot_num) + double precision, intent(inout) :: mat(mo_tot_num, mo_tot_num, N_states) logical, intent(in) :: banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2) double precision :: mat_mwen(mo_tot_num, mo_tot_num) + double precision, intent(in) :: coefs(N_states) integer, intent(in) :: h1, h2, s1, s2 integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind) :: det1(N_int, 2), det2(N_int, 2) logical :: ok, mono - double precision :: phase, phase2, inv - integer :: p1, p2, hmi, hma, ns1, ns2 + double precision :: phase, phase2, inv, hij + integer :: p1, p2, hmi, hma, ns1, ns2, st logical, external :: detEq integer :: exc(0:2, 2, 2), exc2(0:2,2,2) @@ -1075,7 +1249,7 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2) ns1 = mo_tot_num*(s1-1) ns2 = mo_tot_num*(s2-1) - mat = 0d0 + !mat = 0d0 if(s1 == s2) then hmi = min(h1, h2) hma = max(h1, h2) @@ -1094,12 +1268,18 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2) if(.not. ok) cycle mono = (hmi == p1 .or. hma == p2 .or. hmi == p2 .or. hma == p1) if(mono) then - call i_h_j(gen, det2, N_int, mat(p1, p2)) + + call i_h_j(gen, det2, N_int, hij) + do st=1, N_states + mat(p1, p2, st) += hij * coefs(st) + end do else exc(1, 2, s1) = min(p1, p2) exc(2, 2, s2) = max(p2, p1) call get_double_excitation_phase(gen, det2, exc, phase, N_int) - mat(p1, p2) = inv * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)) * phase + do st=1, N_states + mat(p1, p2, st) += coefs(st) * inv * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)) * phase + end do end if end do end do @@ -1119,12 +1299,18 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2) if(.not. ok) cycle mono = (h1 == p1 .or. h2 == p2) if(mono) then - call i_h_j(gen, det2, N_int, mat(p1, p2)) + call i_h_j(gen, det2, N_int, hij) + do st=1, N_states + mat(p1, p2, st) += hij * coefs(st) + end do else exc(1, 2, s1) = p1 exc(1, 2, s2) = p2 call get_double_excitation_phase(gen, det2, exc, phase, N_int) - mat(p1, p2) = integral8(p1, p2, h1, h2) * phase + do st=1, N_states + mat(p1, p2, st) += coefs(st) * integral8(p1, p2, h1, h2) * phase + end do + !mat(p1, p2) = integral8(p1, p2, h1, h2) * phase end if end do end do @@ -1166,6 +1352,41 @@ subroutine apply_particle(det, exc, res, ok, Nint) end subroutine +subroutine apply_hole(det, exc, res, ok, Nint) + use bitmasks + implicit none + integer, intent(in) :: Nint + integer, intent(in) :: exc(4) + integer :: s1, s2, p1, p2 + integer(bit_kind),intent(in) :: det(Nint, 2) + integer(bit_kind),intent(out) :: res(Nint, 2) + logical, intent(out) :: ok + integer :: ii, pos + + ok = .false. + s1 = exc(1) + p1 = exc(2) + s2 = exc(3) + p2 = exc(4) + res = det + + if(p1 /= 0) then + ii = (p1-1)/bit_kind_size + 1 + pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1) + if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return + res(ii, s1) = ibclr(res(ii, s1), pos) + end if + + ii = (p2-1)/bit_kind_size + 1 + pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1) + if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return + res(ii, s2) = ibclr(res(ii, s2), pos) + + ok = .true. +end subroutine + + + subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint) use bitmasks implicit none