From 8a94e0e9721af070f77c4809e549540ab3b77913 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 15 Sep 2016 18:34:07 +0200 Subject: [PATCH] working on second order corrections with multi parentage --- .../new_way_second_order_coef.irp.f | 710 ++++++++++++++++++ plugins/MRPT_Utils/print_1h2p.irp.f | 31 + src/Determinants/create_excitations.irp.f | 2 + src/Determinants/slater_rules.irp.f | 156 ++++ 4 files changed, 899 insertions(+) create mode 100644 plugins/MRPT_Utils/new_way_second_order_coef.irp.f create mode 100644 plugins/MRPT_Utils/print_1h2p.irp.f diff --git a/plugins/MRPT_Utils/new_way_second_order_coef.irp.f b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f new file mode 100644 index 00000000..d9772675 --- /dev/null +++ b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f @@ -0,0 +1,710 @@ +subroutine give_2h1p_contrib_sec_order(matrix_2h1p) + use bitmasks + implicit none + double precision , intent(inout) :: matrix_2h1p(N_det,N_det,*) + integer :: i,j,r,a,b + integer :: iorb, jorb, rorb, aorb, borb + integer :: ispin,jspin + integer :: idet,jdet + integer(bit_kind) :: perturb_dets(N_int,2,n_act_orb,2,2) + double precision :: perturb_dets_phase(n_act_orb,2,2) + double precision :: perturb_dets_hij(n_act_orb,2,2) + double precision :: coef_perturb_from_idet(n_act_orb,2,2,N_states,3) + integer :: inint + integer :: elec_num_tab_local(2),acu_elec + integer(bit_kind) :: det_tmp(N_int,2) + integer(bit_kind) :: det_tmp_j(N_int,2) + integer :: exc(0:2,2,2) + integer :: accu_elec + double precision :: get_mo_bielec_integral_schwartz + double precision :: active_int(n_act_orb,2) + double precision :: hij,phase +!matrix_2h1p = 0.d0 + + elec_num_tab_local = 0 + do inint = 1, N_int + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + enddo + do i = 1, n_inact_orb ! First inactive + iorb = list_inact(i) + do j = 1, n_inact_orb ! Second inactive + jorb = list_inact(j) + do r = 1, n_virt_orb ! First virtual + rorb = list_virt(r) + ! take all the integral you will need for i,j,r fixed + do a = 1, n_act_orb + aorb = list_act(a) + active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct + active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange + perturb_dets_phase(a,1,1) = -1000.d0 + perturb_dets_phase(a,1,2) = -1000.d0 + perturb_dets_phase(a,2,2) = -1000.d0 + perturb_dets_phase(a,2,1) = -1000.d0 + enddo + + integer :: degree(N_det) + integer :: idx(0:N_det) + double precision :: delta_e(n_act_orb,2,N_states) + integer :: istate + integer :: index_orb_act_mono(N_det,3) + + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements + do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) + do jspin = 1, 2 ! spin of the couple z-a^dagger (j,a) + if(ispin == jspin .and. iorb.le.jorb)cycle ! condition not to double count + do a = 1, n_act_orb ! First active + aorb = list_act(a) + do inint = 1, N_int + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) + enddo + ! Do the excitation inactive -- > virtual + call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin + call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin + + ! Do the excitation inactive -- > active + call clear_bit_to_integer(jorb,det_tmp(1,jspin),N_int) ! hole in "jorb" of spin Jspin + call set_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! particle in "aorb" of spin Jspin + + ! Check if the excitation is possible or not on psi_det(idet) + accu_elec= 0 + do inint = 1, N_int + accu_elec+= popcnt(det_tmp(inint,jspin)) + enddo + if(accu_elec .ne. elec_num_tab_local(jspin))then + perturb_dets_phase(a,jspin,ispin) = -1000.d0 + perturb_dets_hij(a,jspin,ispin) = 0.d0 + do istate = 1, N_states + coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0 + coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 + enddo + cycle + endif + do inint = 1, N_int + perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1) + perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2) + enddo + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + perturb_dets_phase(a,jspin,ispin) = phase + do istate = 1, N_states + delta_e(a,jspin,istate) = one_creat(a,jspin,istate) & + - fock_virt_total_spin_trace(rorb,istate) & + + fock_core_inactive_total_spin_trace(iorb,istate) & + + fock_core_inactive_total_spin_trace(jorb,istate) + enddo + if(ispin == jspin)then + perturb_dets_hij(a,jspin,ispin) = phase * (active_int(a,2) - active_int(a,1) ) + else + perturb_dets_hij(a,jspin,ispin) = phase * active_int(a,1) + endif +!!!!!!!!!!!!!!!!!!!!!1 Computation of the coefficient at first order coming from idet +!!!!!!!!!!!!!!!!!!!!! for the excitation (i,j)(ispin,jspin) ---> (r,a)(ispin,jspin) + do istate = 1, N_states + coef_perturb_from_idet(a,jspin,ispin,istate,1) = perturb_dets_hij(a,jspin,ispin) / delta_e(a,jspin,istate) + enddo + + enddo + enddo + enddo +!!!!!!!!!!!!!!!!!!!!!!!!!!!! Second order coefficient : interactions between the perturbers throw the active space + do a = 1, n_act_orb + do jspin = 1, 2 + do ispin = 1, 2 + if( perturb_dets_phase(a,jspin,ispin) .le. -10.d0)cycle + ! determinant perturber | det_tmp > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{a,jspin} a_{i,ispin} | Idet > + do inint = 1, N_int + det_tmp(inint,1) = iand(perturb_dets(inint,1,a,jspin,ispin),cas_bitmask(inint,1,1)) + det_tmp(inint,2) = iand(perturb_dets(inint,2,a,jspin,ispin),cas_bitmask(inint,1,1)) + enddo + do istate = 1, N_states + coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 + enddo + do b = 1, n_act_orb + do kspin = jspin , jspin + integer :: degree_scalar + if( perturb_dets_phase(b,kspin,ispin) .le. -10.d0)cycle + do inint = 1, N_int + det_tmp_j(inint,1) = iand(perturb_dets(inint,1,b,kspin,ispin),cas_bitmask(inint,1,1)) + det_tmp_j(inint,2) = iand(perturb_dets(inint,2,b,kspin,ispin),cas_bitmask(inint,1,1)) + enddo + call get_excitation_degree(det_tmp,det_tmp_j,degree_scalar,N_int) + if (degree_scalar > 2 .or. degree_scalar == 0)cycle + ! determinant perturber | det_tmp_j > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{b,jspin} a_{i,ispin} | Idet > +! print*, '**********************' +! integer(bit_kind) :: det_bis(N_int,2) +! call debug_det(det_tmp,N_int) +! call debug_det(det_tmp_j,N_int) +! do inint = 1, N_int +! det_bis(inint,1) = perturb_dets(inint,1,b,kspin,ispin) +! det_bis(inint,2) = perturb_dets(inint,2,b,kspin,ispin) +! enddo +! call debug_det(det_bis,N_int) + call i_H_j_dyall(det_tmp,det_tmp_j,N_int,hij) + do istate = 1, N_states + coef_perturb_from_idet(a,jspin,ispin,istate,2) += coef_perturb_from_idet(b,kspin,ispin,istate,1) & + * hij / delta_e(a,jspin,istate) + if(dabs(hij).gt.0.01d0)then + print*,degree_scalar, hij + print*, coef_perturb_from_idet(b,kspin,ispin,istate,1)* hij / delta_e(a,jspin,istate),coef_perturb_from_idet(a,jspin,ispin,istate,1) + + endif + enddo + enddo + enddo + enddo + enddo + enddo + do a = 1, n_act_orb + do jspin = 1, 2 + do ispin = 1, 2 + if( perturb_dets_phase(a,jspin,ispin) .le. -10.d0)cycle + do istate = 1, N_states +! print*, coef_perturb_from_idet(a,jspin,ispin,istate,1),coef_perturb_from_idet(a,jspin,ispin,istate,2) + coef_perturb_from_idet(a,jspin,ispin,istate,2) += coef_perturb_from_idet(a,jspin,ispin,istate,1) + enddo + enddo + enddo + enddo +! stop +!!!!!!!!!!!!!!!!!!!!!!!!!!! determination of the connections between I and the other J determinants mono excited in the CAS +!!!!!!!!!!!!!!!!!!!!!!!!!!!! the determinants I and J must be connected by the following operator +!!!!!!!!!!!!!!!!!!!!!!!!!!!! + do jdet = 1, idx(0) + if(idx(jdet).ne.idet)then + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + if (exc(0,1,1) == 1) then + ! Mono alpha + index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_a + index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,1,1)) !!! a_{b} + index_orb_act_mono(idx(jdet),3) = 1 + else + ! Mono beta + index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_a + index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,1,2)) !!! a_{b} + index_orb_act_mono(idx(jdet),3) = 2 + endif + else + index_orb_act_mono(idx(jdet),1) = -1 + endif + enddo + + integer :: kspin + do jdet = 1, idx(0) + if(idx(jdet).ne.idet)then + ! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator + ! are connected by the presence of the perturbers determinants |det_tmp> + aorb = index_orb_act_mono(idx(jdet),1) ! a^{\dagger}_{aorb} + borb = index_orb_act_mono(idx(jdet),2) ! a_{borb} + kspin = index_orb_act_mono(idx(jdet),3) ! spin of the excitation + ! the determinants Idet and Jdet interact throw the following operator + ! | Jdet > = a_{borb,kspin} a^{\dagger}_{aorb, kspin} | Idet > + + do ispin = 1, 2 ! you loop on all possible spin for the excitation + ! a^{\dagger}_r a_{i} (ispin) + if(ispin == kspin .and. iorb.le.jorb)cycle ! condition not to double count + + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet > + do inint = 1, N_int + det_tmp(inint,1) = perturb_dets(inint,1,aorb,kspin,ispin) + det_tmp(inint,2) = perturb_dets(inint,2,aorb,kspin,ispin) + enddo + double precision :: hja + ! you determine the interaction between the excited determinant and the other parent | Jdet > + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{borb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Jdet > + ! hja = < det_tmp | H | Jdet > + call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + if(kspin == ispin)then + hja = phase * (active_int(borb,2) - active_int(borb,1) ) + else + hja = phase * active_int(borb,1) + endif + + do istate = 1, N_states + matrix_2h1p(idx(jdet),idet,istate) += hja * coef_perturb_from_idet(aorb,kspin,ispin,istate,2) + enddo + enddo ! ispin + + else + ! diagonal part of the dressing : interaction of | Idet > with all the perturbers generated by the excitations + ! + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{aorb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Idet > + do ispin = 1, 2 + do kspin = 1, 2 + if(ispin == kspin .and. iorb.le.jorb)cycle ! condition not to double count + do a = 1, n_act_orb ! First active + do istate = 1, N_states + matrix_2h1p(idet,idet,istate) += coef_perturb_from_idet(a,kspin,ispin,istate,2) * perturb_dets_hij(a,kspin,ispin) + enddo + enddo + enddo + enddo + + endif + + enddo + enddo + enddo + enddo + enddo + + + + + +end + + +subroutine give_1h2p_contrib_sec_order(matrix_1h2p) + use bitmasks + implicit none + double precision , intent(inout) :: matrix_1h2p(N_det,N_det,*) + integer :: i,v,r,a,b + integer :: iorb, vorb, rorb, aorb, borb + integer :: ispin,jspin + integer :: idet,jdet + integer(bit_kind) :: perturb_dets(N_int,2,n_act_orb,2,2) + double precision :: perturb_dets_phase(n_act_orb,2,2) + double precision :: perturb_dets_hij(n_act_orb,2,2) + double precision :: perturb_dets_hpsi0(n_act_orb,2,2,N_states) + double precision :: coef_perturb_from_idet(n_act_orb,2,2,N_states,2) + logical :: already_generated(n_act_orb,2,2) + integer :: inint + integer :: elec_num_tab_local(2),acu_elec + integer(bit_kind) :: det_tmp(N_int,2) + integer(bit_kind) :: det_tmp_j(N_int,2) + integer :: exc(0:2,2,2) + integer :: accu_elec + double precision :: get_mo_bielec_integral_schwartz + double precision :: active_int(n_act_orb,2) + double precision :: hij,phase + double precision :: accu_contrib + integer :: degree(N_det) + integer :: idx(0:N_det) + double precision :: delta_e(n_act_orb,2,N_states) + integer :: istate + integer :: index_orb_act_mono(N_det,6) + double precision :: delta_e_inactive_virt(N_states) + integer :: kspin + double precision :: delta_e_ja(N_states) + double precision :: hja + double precision :: contrib_hij + accu_contrib = 0.d0 +!matrix_1h2p = 0.d0 + + elec_num_tab_local = 0 + do inint = 1, N_int + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + enddo + do i = 1, n_inact_orb ! First inactive + iorb = list_inact(i) + do v = 1, n_virt_orb ! First virtual + vorb = list_virt(v) + do r = 1, n_virt_orb ! Second virtual + rorb = list_virt(r) + ! take all the integral you will need for i,j,r fixed + do a = 1, n_act_orb + aorb = list_act(a) + active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct + active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange + perturb_dets_phase(a,1,1) = -1000.d0 + perturb_dets_phase(a,1,2) = -1000.d0 + perturb_dets_phase(a,2,2) = -1000.d0 + perturb_dets_phase(a,2,1) = -1000.d0 + already_generated(a,1,1) = .False. + already_generated(a,1,2) = .False. + already_generated(a,2,2) = .False. + already_generated(a,2,1) = .False. + enddo + + + do istate = 1, N_states + delta_e_inactive_virt(istate) = & + - fock_virt_total_spin_trace(rorb,istate) & + - fock_virt_total_spin_trace(vorb,istate) & + + fock_core_inactive_total_spin_trace(iorb,istate) + enddo + do idet = 1, N_det + call get_excitation_degree_vector_mono_or_exchange(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements + do ispin = 1, 2 ! spin of the couple a-a^dagger (iorb,rorb) + do jspin = 1, 2 ! spin of the couple a-a^dagger (aorb,vorb) + do a = 1, n_act_orb ! First active + aorb = list_act(a) + do istate = 1, N_states + perturb_dets_hpsi0(a,jspin,ispin,istate) = 0.d0 + coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0 + coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 + enddo + if(ispin == jspin .and. vorb.le.rorb)cycle ! condition not to double count + do inint = 1, N_int + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) + enddo + ! Do the excitation inactive -- > virtual + call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin + call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin + + ! Do the excitation active -- > virtual + call clear_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! hole in "aorb" of spin Jspin + call set_bit_to_integer(vorb,det_tmp(1,jspin),N_int) ! particle in "vorb" of spin Jspin + + ! Check if the excitation is possible or not on psi_det(idet) + accu_elec= 0 + do inint = 1, N_int + accu_elec+= popcnt(det_tmp(inint,jspin)) + enddo + if(accu_elec .ne. elec_num_tab_local(jspin))then + perturb_dets_phase(a,jspin,ispin) = -1000.0d0 + perturb_dets_hij(a,jspin,ispin) = 0.d0 + do istate = 1, N_states + coef_perturb_from_idet(a,jspin,ispin,istate,1) = 0.d0 + coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 + enddo + cycle + endif + do inint = 1, N_int + perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1) + perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2) + enddo + do inint = 1, N_int + det_tmp(inint,1) = perturb_dets(inint,1,a,jspin,ispin) + det_tmp(inint,2) = perturb_dets(inint,2,a,jspin,ispin) + enddo + + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + perturb_dets_phase(a,jspin,ispin) = phase + + do istate = 1, N_states + delta_e(a,jspin,istate) = one_anhil(a,jspin,istate) + delta_e_inactive_virt(istate) + enddo + if(ispin == jspin)then + perturb_dets_hij(a,jspin,ispin) = phase * (active_int(a,1) - active_int(a,2) ) + else + perturb_dets_hij(a,jspin,ispin) = phase * active_int(a,1) + endif + enddo + enddo + enddo + +!!!!!!!!!!!!!!!!!!!!!!!!!!! determination of the connections between I and the other J determinants mono excited in the CAS +!!!!!!!!!!!!!!!!!!!!!!!!!!!! the determinants I and J must be connected by the following operator +!!!!!!!!!!!!!!!!!!!!!!!!!!!! + do jdet = 1, idx(0) + if(idx(jdet).ne.idet)then +! print*, degree(jdet) + if(degree(jdet)==1)then + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + if (exc(0,1,1) == 1) then + ! Mono alpha + index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a + index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b} + index_orb_act_mono(idx(jdet),3) = 1 + else + ! Mono beta + index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,2)) !!! a_a + index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b} + index_orb_act_mono(idx(jdet),3) = 2 + endif + else if(degree(jdet)==2)then + call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + ! Mono alpha + index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a + index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b} + index_orb_act_mono(idx(jdet),3) = 1 + ! Mono beta + index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(1,1,2)) !!! a_a + index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b} + index_orb_act_mono(idx(jdet),6) = 2 + ! print*, '******************' + ! call debug_det(psi_det(1,1,idet),N_int) + ! call debug_det(psi_det(1,1,idx(jdet)),N_int) + ! print*, 'h1,p1,s1 = ',index_orb_act_mono(idx(jdet),1),index_orb_act_mono(idx(jdet),2), index_orb_act_mono(idx(jdet),3) + ! print*, 'h2,p2,s2 = ',index_orb_act_mono(idx(jdet),4),index_orb_act_mono(idx(jdet),5), index_orb_act_mono(idx(jdet),6) + ! print*, '******************' + ! pause + endif + else + index_orb_act_mono(idx(jdet),1) = -1 + endif + enddo + + + + do jdet = 1, idx(0) + if(idx(jdet).ne.idet)then + if(degree(jdet) == 1)then + ! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator + ! are connected by the presence of the perturbers determinants |det_tmp> + aorb = index_orb_act_mono(idx(jdet),1) ! a_{aorb} + borb = index_orb_act_mono(idx(jdet),2) ! a^{\dagger}_{borb} + kspin = index_orb_act_mono(idx(jdet),3) ! spin of the excitation + ! the determinants Idet and Jdet interact throw the following operator + ! | Jdet > = a^{\dagger}_{borb,kspin} a_{aorb, kspin} | Idet > + + do ispin = 1, 2 ! you loop on all possible spin for the excitation + ! a^{\dagger}_r a_{i} (ispin) + integer ::corb,dorb,i_ok + integer(bit_kind) :: det_tmp_bis(N_int,2) + double precision :: hib , hab + double precision :: delta_e_ab(N_states) + double precision :: hib_test,hja_test,hab_test + if(ispin == kspin .and. vorb.le.rorb)cycle ! condition not to double count + do jspin = 1, 2 + if (jspin .ne. kspin)then + do corb = 1, n_act_orb + if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{corb,kspin} a_{iorb,ispin} | Idet > + do inint = 1, N_int + det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin) + det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin) + det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin) + det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin) + enddo + ! < idet | H | det_tmp > = phase * (ir|cv) +! call i_H_j(det_tmp,psi_det(1,1,idet),N_int,hib) + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + if(ispin == jspin)then + hib= phase * (active_int(corb,1) - active_int(corb,2)) + else + hib= phase * active_int(corb,1) + endif +! if(hib_test .ne. hib)then +! print*, 'hib_test .ne. hib' +! print*, hib, hib_test +! stop +! endif + + ! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp > + call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok) + if(i_ok .ne. 1)cycle + + ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} + call i_H_j(det_tmp_bis,det_tmp,N_int,hab) + ! < jdet | H | det_tmp_bis > = phase * (ir|cv) +! call i_H_j(det_tmp_bis,psi_det(1,1,idx(jdet)),N_int,hja) + call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int) + if(ispin == jspin)then + hja= phase * (active_int(corb,1) - active_int(corb,2)) + else + hja= phase * (active_int(corb,1)) + endif +! if(hja_test .ne. hja)then +! print*, 'hja_test .ne. hja' +! print*, hja, hja_test +! stop +! endif + do istate = 1, N_states + delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate) + matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + & + hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja + ! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp ) + ! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis) + ! < det_tmp_bis | H | Jdet > + enddo + enddo ! corb + else + do corb = 1, n_act_orb + if(corb == aorb .or. corb == borb) cycle + if(perturb_dets_phase(corb,jspin,ispin).le.-100d0)cycle + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{corb,kspin} a_{iorb,ispin} | Idet > + do inint = 1, N_int + det_tmp(inint,1) = perturb_dets(inint,1,corb,jspin,ispin) + det_tmp(inint,2) = perturb_dets(inint,2,corb,jspin,ispin) + det_tmp_bis(inint,1) = perturb_dets(inint,1,corb,jspin,ispin) + det_tmp_bis(inint,2) = perturb_dets(inint,2,corb,jspin,ispin) + enddo + ! < idet | H | det_tmp > = phase * ( (ir|cv) - (iv|cr) ) +! call i_H_j(det_tmp,psi_det(1,1,idet),N_int,hib) + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + if(ispin == jspin)then + hib= phase * (active_int(corb,1) - active_int(corb,2)) + else + hib= phase * active_int(corb,1) + endif +! if(hib_test .ne. hib)then +! print*, 'hib_test .ne. hib jspin == kspin' +! print*, hib, hib_test +! stop +! endif + ! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp > + call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok) + if(i_ok .ne. 1)cycle +! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} + call i_H_j(det_tmp_bis,det_tmp,N_int,hab) + ! < jdet | H | det_tmp_bis > = phase * ( (ir|cv) - (iv|cr) ) +! call i_H_j(det_tmp_bis,psi_det(1,1,idx(jdet)),N_int,hja) + call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int) + if(ispin == jspin)then + hja= phase * (active_int(corb,1) - active_int(corb,2)) + else + hja= phase * (active_int(corb,1)) + endif +! if(hja_test .ne. hja)then +! print*, 'hja_test .ne. hja' +! print*, hja, hja_test +! stop +! endif + do istate = 1, N_states + delta_e_ab(istate) = delta_e(corb,jspin,istate) + one_anhil_one_creat(borb,aorb,kspin,kspin,istate) + matrix_1h2p(idx(jdet),idet,istate) = matrix_1h2p(idx(jdet),idet,istate) + & + hib / delta_e(corb,jspin,istate) * hab / delta_e_ab(istate) * hja + ! < det_tmp | H | Idet > / delta_E (Idet --> det_tmp ) + ! < det_tmp | H | det_tmp_bis > / delta_E (Idet --> det_tmp --> det_tmp_bis) + ! < det_tmp_bis | H | Jdet > + enddo + enddo ! corb + + endif + enddo ! jspin + enddo ! ispin + else +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of double excitations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! call debug_det(psi_det(1,1,idet),N_int) +! call debug_det(psi_det(1,1,idx(jdet)),N_int) +! pause + + + endif + + else + ! diagonal part of the dressing : interaction of | Idet > with all the perturbers generated by the excitations + ! + ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{aorb,kspin} a_{iorb,ispin} | Idet > + do ispin = 1, 2 + do kspin = 1, 2 + do a = 1, n_act_orb ! First active + if( perturb_dets_phase(a,kspin,ispin) .le. -10.d0)cycle + if(ispin == kspin .and. vorb.le.rorb)cycle ! condition not to double count + contrib_hij = perturb_dets_hij(a,kspin,ispin) * perturb_dets_hij(a,kspin,ispin) + do istate = 1, N_states +! matrix_1h2p(idet,idet,istate) += contrib_hij * delta_e(a,kspin,istate) +! perturb_dets_hpsi0(a,kspin,ispin,istate) += psi_coef(idet,istate) * perturb_dets_hij(a,kspin,ispin) +! coef_perturb_from_idet(a,kspin,ispin,istate,1) += psi_coef(idet,istate) & +! * perturb_dets_hij(a,kspin,ispin) * delta_e(a,kspin,istate) + enddo + enddo + enddo + enddo + + endif + + enddo + + + enddo + enddo + enddo + enddo + print* , 'accu_contrib = ',accu_contrib + + + + + +end + + + + + + + +! do a = 1, n_act_orb +! do jspin = 1, 2 +! do ispin = 1, 2 +! if( perturb_dets_phase(a,jspin,ispin) .le. -10.d0)cycle +! ! determinant perturber | det_tmp > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{a,jspin} a_{i,ispin} | Idet > +! do inint = 1, N_int +! det_tmp(inint,1) = perturb_dets(inint,1,a,jspin,ispin) +! det_tmp(inint,2) = perturb_dets(inint,2,a,jspin,ispin) +! enddo +! do istate = 1, N_states +! coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 +! enddo +! do b = 1, n_act_orb +! do kspin = jspin , jspin +! integer :: degree_scalar +! if( perturb_dets_phase(b,kspin,ispin) .le. -10.d0)cycle +! do inint = 1, N_int +! det_tmp_j(inint,1) = perturb_dets(inint,1,b,kspin,ispin) +! det_tmp_j(inint,2) = perturb_dets(inint,2,b,kspin,ispin) +! enddo +! call get_excitation_degree(det_tmp,det_tmp_j,degree_scalar,N_int) +! if (degree_scalar > 2 .or. degree_scalar == 0)cycle +! ! determinant perturber | det_tmp_j > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{b,jspin} a_{i,ispin} | Idet > +! call i_H_j(det_tmp,det_tmp_j,N_int,hij) +! do istate = 1, N_states +! coef_perturb_from_idet(a,jspin,ispin,istate,2) += coef_perturb_from_idet(b,kspin,ispin,istate,1) & +! * hij / delta_e(a,jspin,istate) +! endif +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo + + + +! do a = 1, n_act_orb +! do jspin = 1, 2 +! do ispin = 1, 2 +! if( perturb_dets_phase(a,jspin,ispin) .le. -10.d0)cycle +! ! determinant perturber | det_tmp > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{a,jspin} a_{i,ispin} | Idet > +! do inint = 1, N_int +! det_tmp(inint,1) = iand(perturb_dets(inint,1,a,jspin,ispin),cas_bitmask(inint,1,1)) +! det_tmp(inint,2) = iand(perturb_dets(inint,2,a,jspin,ispin),cas_bitmask(inint,1,1)) +! enddo +! do istate = 1, N_states +! coef_perturb_from_idet(a,jspin,ispin,istate,2) = 0.d0 +! enddo +! do b = 1, n_act_orb +! do kspin = jspin , jspin +! integer :: degree_scalar +! if( perturb_dets_phase(b,kspin,ispin) .le. -10.d0)cycle +! do inint = 1, N_int +! det_tmp_j(inint,1) = iand(perturb_dets(inint,1,b,kspin,ispin),cas_bitmask(inint,1,1)) +! det_tmp_j(inint,2) = iand(perturb_dets(inint,2,b,kspin,ispin),cas_bitmask(inint,1,1)) +! enddo +! call get_excitation_degree(det_tmp,det_tmp_j,degree_scalar,N_int) +! if (degree_scalar > 2 .or. degree_scalar == 0)cycle +! ! determinant perturber | det_tmp_j > = a^{\dagger}_{r,ispin} a^{\dagger}_{v,jspin} a_{b,jspin} a_{i,ispin} | Idet > +!! print*, '**********************' +!! integer(bit_kind) :: det_bis(N_int,2) +!! call debug_det(det_tmp,N_int) +!! call debug_det(det_tmp_j,N_int) +!! do inint = 1, N_int +!! det_bis(inint,1) = perturb_dets(inint,1,b,kspin,ispin) +!! det_bis(inint,2) = perturb_dets(inint,2,b,kspin,ispin) +!! enddo +!! call debug_det(det_bis,N_int) +! call i_H_j_dyall(det_tmp,det_tmp_j,N_int,hij) +! do istate = 1, N_states +! coef_perturb_from_idet(a,jspin,ispin,istate,2) += coef_perturb_from_idet(b,kspin,ispin,istate,1) & +! * hij / delta_e(a,jspin,istate) +! if(dabs(hij).gt.0.01d0)then +! print*,degree_scalar, hij +! print*, coef_perturb_from_idet(b,kspin,ispin,istate,1)* hij / delta_e(a,jspin,istate),coef_perturb_from_idet(a,jspin,ispin,istate,1) +! +! endif +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo + +! do a = 1, n_act_orb +! do jspin = 1, 2 +! do ispin = 1, 2 +! if( perturb_dets_phase(a,jspin,ispin) .le. -10.d0)cycle +! do istate = 1, N_states +! coef_perturb_from_idet(a,jspin,ispin,istate,2) += coef_perturb_from_idet(a,jspin,ispin,istate,1) +! enddo +! enddo +! enddo +! enddo diff --git a/plugins/MRPT_Utils/print_1h2p.irp.f b/plugins/MRPT_Utils/print_1h2p.irp.f new file mode 100644 index 00000000..7d2d6c23 --- /dev/null +++ b/plugins/MRPT_Utils/print_1h2p.irp.f @@ -0,0 +1,31 @@ +program print_1h2p + implicit none + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + double precision,allocatable :: matrix_1h2p(:,:,:) + allocate (matrix_1h2p(N_det,N_det,N_states)) + integer :: i,j,istate + do i = 1, N_det + do j = 1, N_det + do istate = 1, N_states + matrix_1h2p(i,j,istate) = 0.d0 + enddo + enddo + enddo + call give_1h2p_contrib_sec_order(matrix_1h2p) + double precision :: accu + accu = 0.d0 + do i = 1, N_det + do j = 1, N_det + accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1) + enddo + enddo + print*, 'accu', accu + + deallocate (matrix_1h2p) +end diff --git a/src/Determinants/create_excitations.irp.f b/src/Determinants/create_excitations.irp.f index a487cc23..b2a78216 100644 --- a/src/Determinants/create_excitations.irp.f +++ b/src/Determinants/create_excitations.irp.f @@ -31,6 +31,8 @@ subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2)) enddo if(n_elec_tmp .ne. elec_num)then + print*, n_elec_tmp,elec_num + call debug_det(key_in,N_int) i_ok = -1 endif end diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index cb4e12b4..01ac8e8d 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1341,6 +1341,162 @@ subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) idx(0) = l-1 end +subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Applies get_excitation_degree to an array of determinants and return only the mono excitations + ! and the connections through exchange integrals + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: degree(sze) + integer, intent(out) :: idx(0:sze) + + integer :: i,l,d,m + integer :: exchange_1,exchange_2 + + ASSERT (Nint > 0) + ASSERT (sze > 0) + + l=1 + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + exchange_1 = popcnt(xor(iand(key1(1,1,i),key1(1,2,i)),iand(key2(1,1),key2(1,2)))) + exchange_2 = popcnt(iand(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + endif + enddo + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + exchange_1 = popcnt(xor(iand(key1(1,1,i),key1(1,2,i)),iand(key2(1,2),key2(1,2)))) + & + popcnt(xor(iand(key1(2,1,i),key1(2,2,i)),iand(key2(2,2),key2(2,2)))) + exchange_2 = popcnt(iand(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + & + popcnt(iand(xor(key1(2,1,i),key2(2,1)),xor(key1(2,2,i),key2(2,2)))) + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + exchange_1 = popcnt(xor(iand(key1(1,1,i),key1(1,2,i)),iand(key2(1,1),key2(1,2)))) + & + popcnt(xor(iand(key1(2,1,i),key1(2,2,i)),iand(key2(2,1),key2(2,2)))) + & + popcnt(xor(iand(key1(3,1,i),key1(3,2,i)),iand(key2(3,1),key2(3,2)))) + exchange_2 = popcnt(iand(xor(key1(1,1,i),key2(1,1)),xor(key1(1,2,i),key2(1,2)))) + & + popcnt(iand(xor(key1(2,1,i),key2(2,1)),xor(key1(2,2,i),key2(2,2)))) + & + popcnt(iand(xor(key1(3,1,i),key2(3,1)),xor(key1(3,2,i),key2(3,2)))) + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + d = 0 + exchange_1 = 0 + !DIR$ LOOP COUNT MIN(4) + do m=1,Nint + d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + + popcnt(xor( key1(m,2,i), key2(m,2))) + exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) + exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) + enddo + if (d > 4)cycle + if (d ==4)then + if(exchange_1 .eq. 0 ) then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else if (exchange_1 .eq. 2 .and. exchange_2.eq.2)then + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + else + cycle + endif +! pause + else + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 + endif + enddo + + endif + idx(0) = l-1 +end + subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx) use bitmasks