diff --git a/plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f new file mode 100644 index 00000000..3c6cbf60 --- /dev/null +++ b/plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f @@ -0,0 +1,350 @@ +subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs) + !todo: indices should be okay for complex? + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision, external :: get_phase_bi + double precision, external :: mo_two_e_integral_complex + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + double precision, allocatable :: hij_cache(:,:) + double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase + double precision, allocatable :: hji_cache(:,:) + double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num) +! PROVIDE mo_integrals_map N_int +! print*,'in get_d1_new' +! call debug_det(gen,N_int) +! print*,'coefs',coefs(1,:) + + allocate (lbanned(mo_num, 2)) + allocate (hij_cache(mo_num,2)) + allocate (hji_cache(mo_num,2)) + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then +! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1) + enddo + !! + tmp_rowij = 0.d0 + tmp_rowji = 0.d0 + do putj=1, hfix-1 + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + hij = hij * phase + hji = hji * phase + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2) + tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1) + enddo + endif + end do + do putj=hfix+1, mo_num + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + hij = hij * phase + hji = hji * phase + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2) + tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1) + enddo + endif + end do + + if(ma == 1) then + mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num) + mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l) + mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l) + enddo + enddo + end if + + end if + + !MOVE MI + pfix = p(1,mi) + tmp_rowij = 0.d0 + tmp_rowij2 = 0.d0 + tmp_rowji = 0.d0 + tmp_rowji2 = 0.d0 +! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2) + enddo + putj = p1 + !! + do puti=1,mo_num !HOT + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,2) + hji = hji_cache(puti,2) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + hij = hij * phase + hji = hji * phase + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2) + tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1) + enddo + endif + end if +! + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,1) + hji = hji_cache(puti,1) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + hij = hij * phase + hji = hji * phase + do k=1,N_states + tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2) + tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1) + enddo + endif + end if + end do + + if(mi == 1) then + mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:) + mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:) + mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:) + mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l) + mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l) + mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l) + mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l) + enddo + enddo + end if + + else ! sp /= 3 + + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) +! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1) + enddo + !! + tmp_rowij = 0.d0 + tmp_rowji = 0.d0 + do putj=1,hfix-1 + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + hij = hij * phase + hji = hji * phase + tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2) + tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1) + endif + end do + do putj=hfix+1,mo_num + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + hij = hij * phase + hji = hji * phase + tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2) + tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1) + endif + end do + + mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1) + mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1) + do l=puti,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l) + mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l) + enddo + enddo + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_rowij = 0.d0 + tmp_rowij2 = 0.d0 + tmp_rowji = 0.d0 + tmp_rowji2 = 0.d0 +! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix) + enddo + putj = p2 + !! + do puti=1,mo_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,1) + hji = hji_cache(puti,1) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + hij = hij * phase + hji = hji * phase + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2) + tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1) + enddo + endif + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,2) + hji = hji_cache(puti,2) + if (hij /= 0.d0.and.hji/=0.d0) then + phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + hij = hij * phase + hji = hji * phase + do k=1,N_states + tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2) + tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1) + enddo + endif + end if + end do + mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1) + mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1) + do l=p2,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l) + mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l) + enddo + enddo + mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1) + mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1) + do l=p1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l) + mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l) + enddo + enddo + end if + end if + deallocate(lbanned,hij_cache, hji_cache) + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + ! gen is a selector; mask is ionized generator; det is alpha + ! hij is contribution to +! call i_h_j_complex(gen, det, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(det, gen, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + ! take conjugate to get contribution to instead of +! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij) + mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij + mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji + enddo + end do + end do +end + diff --git a/plugins/local/cipsi_tc_bi_ortho/selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f index 0f785ba2..17d34f43 100644 --- a/plugins/local/cipsi_tc_bi_ortho/selection.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f @@ -694,7 +694,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) endif elseif(nt == 3) then - call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) + if(transpose_two_e_int)then + call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) + else + call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) + endif else if(transpose_two_e_int)then call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))