diff --git a/src/cipsi_tc_bi_ortho/get_d0_good.irp.f b/src/cipsi_tc_bi_ortho/get_d0_good.irp.f index 59068e46..47c288bc 100644 --- a/src/cipsi_tc_bi_ortho/get_d0_good.irp.f +++ b/src/cipsi_tc_bi_ortho/get_d0_good.irp.f @@ -40,13 +40,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, if(bannedOrb(p2,2)) cycle if(banned(p1, p2, bant)) cycle ! rentable? if(p1 == h1 .or. p2 == h2) then -! print*,'in hij 1' call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) ! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this ! call i_h_j_complex(det, gen, N_int, hij) call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij) else -! print*,'in chelou 1 !!!!!!!!!!!!!!!!!!!!!!!' phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) hij = hij_cache1(p2) * phase end if @@ -61,13 +59,11 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, if(bannedOrb(p2,2)) cycle if(banned(p1, p2, bant)) cycle ! rentable? if(p1 == h1 .or. p2 == h2) then -! print*,'in hji 1' call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) ! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this ! call i_h_j_complex(det, gen, N_int, hij) call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji) else -! print*,'in chelou 1 ji !!!!!!!!!!!!!!!!!!!!!!!' phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) hji = hji_cache1(p2) * phase end if @@ -97,18 +93,16 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, if(bannedOrb(putj, sp)) cycle if(banned(puti, putj, bant)) cycle ! rentable? if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then -! print*,'in hij 2' call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) !call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this ! call i_h_j_complex(det, gen, N_int, hij) call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij) - if (hij == (0.d0,0.d0)) cycle + if (hij == 0.d0) cycle else -! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' ! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj)) ! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj)) hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1)) - if (hij == (0.d0,0.d0)) cycle + if (hij == 0.d0) cycle hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) end if !DIR$ LOOP COUNT AVG(4) @@ -122,14 +116,12 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, if(bannedOrb(putj, sp)) cycle if(banned(puti, putj, bant)) cycle ! rentable? if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then -! print*,'in hji 2' -! call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji) - if (hji == (0.d0,0.d0)) cycle + if (hji == 0.d0) cycle else -! print*,'in chelou 2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj)) - if (hji == (0.d0,0.d0)) cycle + if (hji == 0.d0) cycle hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) end if !DIR$ LOOP COUNT AVG(4) diff --git a/src/cipsi_tc_bi_ortho/get_d2_good.irp.f b/src/cipsi_tc_bi_ortho/get_d2_good.irp.f index 0e17e306..1fa4424e 100644 --- a/src/cipsi_tc_bi_ortho/get_d2_good.irp.f +++ b/src/cipsi_tc_bi_ortho/get_d2_good.irp.f @@ -94,26 +94,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, i2 = turn3(2,i) p1 = p(i1, ma) p2 = p(i2, ma) - - ! |G> = |psi_{gen,i}> - ! |G'> = a_{x1} a_{x2} |G> - ! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'> - ! |alpha> = t_{x1,x2}^{puti,putj} |G> - ! hji = - ! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}> - !todo: = ( - ) * phase - ! += dconjg(c_i) * - ! = ( - ) * phase - ! += * c_i -! hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2, p1, h1, h2) - -!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! - ! take the transpose of what's written above because later use the complex conjugate hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2, p1, h1, h2) if (hji == 0.d0) cycle - - ! take conjugate to get contribution to instead of -! hji = dconjg(hji) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha @@ -138,10 +120,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p2 = p(turn2(j), 2) do i = 1,2 puti = p(i, 1) - if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle p1 = p(turn2(i), 1) - ! hij = ! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) !!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! @@ -302,7 +282,7 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, !!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! ! take the transpose of what's written above because later use the complex conjugate hij = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1)) - if (hij /= (0.d0,0.d0)) then + if (hij /= 0.d0) then ! take conjugate to get contribution to instead of ! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) @@ -312,10 +292,8 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, enddo end if !! - hji = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1)) - if (hji /= (0.d0,0.d0)) then - ! take conjugate to get contribution to instead of -! hji = dconjg(hji) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2,p1, h1, h2)) + if (hji /= 0.d0) then hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) !DIR$ LOOP COUNT AVG(4) do k=1,N_states