diff --git a/src/casscf_tc_bi/NEED b/src/casscf_tc_bi/NEED new file mode 100644 index 00000000..b4c958e6 --- /dev/null +++ b/src/casscf_tc_bi/NEED @@ -0,0 +1,3 @@ +determinants +tc_bi_ortho +fci_tc_bi diff --git a/src/casscf_tc_bi/det_manip.irp.f b/src/casscf_tc_bi/det_manip.irp.f new file mode 100644 index 00000000..d8c309a4 --- /dev/null +++ b/src/casscf_tc_bi/det_manip.irp.f @@ -0,0 +1,125 @@ +use bitmasks + +subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, & + ispin,phase,ierr) + BEGIN_DOC + ! we create the mono-excitation, and determine, if possible, + ! the phase and the number in the list of determinants + END_DOC + implicit none + integer(bit_kind) :: key1(N_int,2),key2(N_int,2) + integer(bit_kind), allocatable :: keytmp(:,:) + integer :: exc(0:2,2,2),ihole,ipart,ierr,nu,ispin + real*8 :: phase + logical :: found + allocate(keytmp(N_int,2)) + + nu=-1 + phase=1.D0 + ierr=0 + call det_copy(key1,key2,N_int) + ! write(6,*) ' key2 before excitation ',ihole,' -> ',ipart,' spin = ',ispin + ! call print_det(key2,N_int) + call do_single_excitation(key2,ihole,ipart,ispin,ierr) + ! write(6,*) ' key2 after ',ihole,' -> ',ipart,' spin = ',ispin + ! call print_det(key2,N_int) + ! write(6,*) ' excitation ',ihole,' -> ',ipart,' gives ierr = ',ierr + if (ierr.eq.1) then + ! excitation is possible + ! get the phase + call get_single_excitation(key1,key2,exc,phase,N_int) + ! get the number in the list + found=.false. + nu=0 + + !TODO BOTTLENECK + do while (.not.found) + nu+=1 + if (nu.gt.N_det) then + ! the determinant is possible, but not in the list + found=.true. + nu=-1 + else + call det_extract(keytmp,nu,N_int) + integer :: i,ii + found=.true. + do ii=1,2 + do i=1,N_int + if (keytmp(i,ii).ne.key2(i,ii)) then + found=.false. + end if + end do + end do + end if + end do + end if + ! + ! we found the new string, the phase, and possibly the number in the list + ! +end subroutine do_signed_mono_excitation + +subroutine det_extract(key,nu,Nint) + BEGIN_DOC + ! extract a determinant from the list of determinants + END_DOC + implicit none + integer :: ispin,i,nu,Nint + integer(bit_kind) :: key(Nint,2) + do ispin=1,2 + do i=1,Nint + key(i,ispin)=psi_det(i,ispin,nu) + end do + end do +end subroutine det_extract + +subroutine det_copy(key1,key2,Nint) + use bitmasks ! you need to include the bitmasks_module.f90 features + BEGIN_DOC + ! copy a determinant from key1 to key2 + END_DOC + implicit none + integer :: ispin,i,Nint + integer(bit_kind) :: key1(Nint,2),key2(Nint,2) + do ispin=1,2 + do i=1,Nint + key2(i,ispin)=key1(i,ispin) + end do + end do +end subroutine det_copy + +subroutine do_spinfree_mono_excitation(key_in,key_out1,key_out2 & + ,nu1,nu2,ihole,ipart,phase1,phase2,ierr,jerr) + BEGIN_DOC + ! we create the spin-free mono-excitation E_pq=(a^+_p a_q + a^+_P a_Q) + ! we may create two determinants as result + ! + END_DOC + implicit none + integer(bit_kind) :: key_in(N_int,2),key_out1(N_int,2) + integer(bit_kind) :: key_out2(N_int,2) + integer :: ihole,ipart,ierr,jerr,nu1,nu2 + integer :: ispin + real*8 :: phase1,phase2 + + ! write(6,*) ' applying E_',ipart,ihole,' on determinant ' + ! call print_det(key_in,N_int) + + ! spin alpha + ispin=1 + call do_signed_mono_excitation(key_in,key_out1,nu1,ihole & + ,ipart,ispin,phase1,ierr) + ! if (ierr.eq.1) then + ! write(6,*) ' 1 result is ',nu1,phase1 + ! call print_det(key_out1,N_int) + ! end if + ! spin beta + ispin=2 + call do_signed_mono_excitation(key_in,key_out2,nu2,ihole & + ,ipart,ispin,phase2,jerr) + ! if (jerr.eq.1) then + ! write(6,*) ' 2 result is ',nu2,phase2 + ! call print_det(key_out2,N_int) + ! end if + +end subroutine do_spinfree_mono_excitation + diff --git a/src/casscf_tc_bi/grad_dm.irp.f b/src/casscf_tc_bi/grad_dm.irp.f index be19e6f0..047b5718 100644 --- a/src/casscf_tc_bi/grad_dm.irp.f +++ b/src/casscf_tc_bi/grad_dm.irp.f @@ -193,7 +193,7 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r) r = list_act(rr) res_r_inact_test += -tc_transition_matrix_mo(r,t,1,1) * & (2.d0 * mo_bi_ortho_tc_two_e(r,j,a,j) - mo_bi_ortho_tc_two_e(r,j,j,a)) - res_l_inact_test += -tc_transition_matrix_mo(t,r,1,1) * & + res_l_inact_test -= -tc_transition_matrix_mo(t,r,1,1) * & (2.d0 * mo_bi_ortho_tc_two_e(a,j,r,j) - mo_bi_ortho_tc_two_e(j,a,r,j)) enddo enddo @@ -207,7 +207,7 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r) u = list_act(uu) res_r_act_test += - (mo_bi_ortho_tc_two_e(v,r,u,a) * tc_two_rdm(r,v,t,u) & +mo_bi_ortho_tc_two_e(v,r,a,u) * tc_two_rdm(r,v,u,t)) - res_l_act_test += - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) & + res_l_act_test -= - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) & +mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v)) enddo enddo diff --git a/src/casscf_tc_bi/test_tc_casscf.irp.f b/src/casscf_tc_bi/test_tc_casscf.irp.f new file mode 100644 index 00000000..baa50c0f --- /dev/null +++ b/src/casscf_tc_bi/test_tc_casscf.irp.f @@ -0,0 +1,252 @@ +program tc_bi_ortho + + BEGIN_DOC + ! + ! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together + ! with the energy. Saves the left-right wave functions at the end. + ! + END_DOC + + my_grid_becke = .True. + my_n_pt_r_grid = 30 + my_n_pt_a_grid = 50 + read_wf = .True. + touch read_wf + touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + + print*, ' nb of states = ', N_states + print*, ' nb of det = ', N_det + +! call routine_i_h_psi +! call routine_grad + call routine_grad_num_dm_one_body +end + +subroutine routine_i_h_psi + implicit none + integer :: i,j + double precision :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states) + double precision :: hmono, htwoe, hthree, htot + double precision :: accu_l_hmono, accu_l_htwoe, accu_l_hthree, accu_l_htot + double precision :: accu_r_hmono, accu_r_htwoe, accu_r_hthree, accu_r_htot + double precision :: test_l_hmono, test_l_htwoe, test_l_hthree, test_l_htot + double precision :: test_r_hmono, test_r_htwoe, test_r_hthree, test_r_htot + + test_l_hmono = 0.d0 + test_l_htwoe = 0.d0 + test_l_hthree= 0.d0 + test_l_htot = 0.d0 + test_r_hmono = 0.d0 + test_r_htwoe = 0.d0 + test_r_hthree= 0.d0 + test_r_htot = 0.d0 + + do i = 1, N_det + call i_H_tc_psi_phi(psi_det(1,1,i),psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,& + N_int,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array) + accu_l_hmono = 0.d0 + accu_l_htwoe = 0.d0 + accu_l_hthree= 0.d0 + accu_l_htot = 0.d0 + accu_r_hmono = 0.d0 + accu_r_htwoe = 0.d0 + accu_r_hthree= 0.d0 + accu_r_htot = 0.d0 + do j = 1, N_det + call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot) + accu_l_hmono += psi_l_coef_bi_ortho(j,1) * hmono + accu_l_htwoe += psi_l_coef_bi_ortho(j,1) * htwoe + accu_l_hthree += psi_l_coef_bi_ortho(j,1) * hthree + accu_l_htot += psi_l_coef_bi_ortho(j,1) * htot + call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot) + accu_r_hmono += psi_r_coef_bi_ortho(j,1) * hmono + accu_r_htwoe += psi_r_coef_bi_ortho(j,1) * htwoe + accu_r_hthree += psi_r_coef_bi_ortho(j,1) * hthree + accu_r_htot += psi_r_coef_bi_ortho(j,1) * htot + enddo + test_l_htot += dabs(i_H_chi_array(0,1)-accu_l_htot) + test_l_hmono += dabs(i_H_chi_array(1,1)-accu_l_hmono) + test_l_htwoe += dabs(i_H_chi_array(2,1)-accu_l_htwoe) + test_l_hthree += dabs(i_H_chi_array(3,1)-accu_l_hthree) + + test_r_htot += dabs(i_H_phi_array(0,1)-accu_r_htot) + test_r_hmono += dabs(i_H_phi_array(1,1)-accu_r_hmono) + test_r_htwoe += dabs(i_H_phi_array(2,1)-accu_r_htwoe) + test_r_hthree += dabs(i_H_phi_array(3,1)-accu_r_hthree) + + enddo + + test_l_htot *= 1.D0/dble(N_det) + test_l_hmono *= 1.D0/dble(N_det) + test_l_htwoe *= 1.D0/dble(N_det) + test_l_hthree *= 1.D0/dble(N_det) + + test_r_htot *= 1.D0/dble(N_det) + test_r_hmono *= 1.D0/dble(N_det) + test_r_htwoe *= 1.D0/dble(N_det) + test_r_hthree *= 1.D0/dble(N_det) + + print*,'**************************' + print*,'test_l_htot = ',test_l_htot + print*,'test_l_hmono = ',test_l_hmono + print*,'test_l_htwoe = ',test_l_htwoe + print*,'test_l_hthree = ',test_l_hthree + print*,'**************************' + print*,'test_r_htot = ',test_r_htot + print*,'test_r_hmono = ',test_r_hmono + print*,'test_r_htwoe = ',test_r_htwoe + print*,'test_r_hthree = ',test_r_hthree + +end + +subroutine routine_grad_num + implicit none + integer :: indx,ihole,ipart + integer :: p,q + double precision :: accu_l, accu_r + double precision :: contrib_l, contrib_r + + accu_l = 0.d0 + accu_r = 0.d0 + do indx=1,nMonoEx + q = excit(1,indx) + p = excit(2,indx) + contrib_l = dabs(dabs(gradvec_detail_left_old(0,indx)) - 2.D0 * dabs( Fock_matrix_tc_mo_tot(q,p))) + contrib_r = dabs(dabs(gradvec_detail_right_old(0,indx)) -2.D0 * dabs( Fock_matrix_tc_mo_tot(p,q))) + if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then + print*,indx,q,p + print*,gradvec_detail_left_old(0,indx),gradvec_detail_right_old(0,indx) + print*,2.D0* Fock_matrix_tc_mo_tot(q,p), 2.d0* Fock_matrix_tc_mo_tot(p,q) + endif + accu_l += contrib_l + accu_r += contrib_r + enddo + print*,'accu_l,accu_r' + print*,accu_l,accu_r + +! do i = 1, nMonoEx +! print*,i,gradvec_old(i) +! enddo + +end + +subroutine routine_grad_num_dm_one_body + implicit none + integer :: indx,ii,i,a,aa,tt,t,ibody + double precision :: accu_l, accu_r,ref_r, new_r, ref_l, new_l + double precision :: contrib_l, contrib_r + double precision :: res_l(0:3),res_r(0:3) + + ibody = 2 ! check only the two-body term + provide gradvec_detail_left_old gradvec_tc_l + if(.True.)then + print*,'**************************' + print*,'**************************' + print*,'testing inactive-->virtual' + accu_l = 0.d0 + accu_r = 0.d0 + do ii = 1, n_core_inact_orb + do aa = 1, n_virt_orb + indx = mat_idx_c_v(ii,aa) + ref_l = gradvec_detail_left_old(ibody,indx) + new_l = gradvec_tc_l(ibody,indx) + contrib_l = dabs(dabs(ref_l) - dabs(new_l)) + ref_r = gradvec_detail_right_old(ibody,indx) + new_r = gradvec_tc_r(ibody,indx) + contrib_r = dabs(dabs(ref_r) - dabs(new_r)) + i = list_core_inact(ii) + a = list_virt(aa) +! if(i==1.and.a==9)then +! print*,i,a,ref_r, new_r +! stop +! endif + if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then + print*,'---------' + print*,'warning !' + print*,indx,i,a,ii,aa + print*,ref_l, new_l, contrib_l + print*,ref_r, new_r, contrib_r + print*,gradvec_detail_left_old(0,indx),gradvec_tc_l(0,indx) + print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx) + print*,'---------' + endif + accu_l += contrib_l + accu_r += contrib_r + enddo + enddo + print*,'accu_l,accu_r' + print*,accu_l,accu_r + print*,'**************************' + print*,'**************************' + endif + + ibody = 2 ! check only the two-body term + if(.True.)then + print*,'**************************' + print*,'**************************' + print*,'testing inactive-->active' + accu_l = 0.d0 + accu_r = 0.d0 + do ii = 1, n_core_inact_orb + do tt = 1, n_act_orb + indx = mat_idx_c_a(ii,tt) + ref_l = gradvec_detail_left_old(ibody,indx) + new_l = gradvec_tc_l(ibody,indx) + contrib_l = dabs(dabs(ref_l) - dabs(new_l)) + ref_r = gradvec_detail_right_old(ibody,indx) + new_r = gradvec_tc_r(ibody,indx) + contrib_r = dabs(dabs(ref_r) - dabs(new_r)) + if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then + print*,'---------' + print*,'warning !' + i = list_core_inact(ii) + t = list_act(tt) + print*,indx,i,t + print*,ref_l, new_l, contrib_l + print*,ref_r, new_r, contrib_r + print*,'---------' + endif + accu_l += contrib_l + accu_r += contrib_r + enddo + enddo + print*,'accu_l,accu_r' + print*,accu_l,accu_r + endif + + if(.True.)then + print*,'**************************' + print*,'**************************' + print*,'testing active-->virtual ' + accu_l = 0.d0 + accu_r = 0.d0 + do tt = 1, n_act_orb + do aa = 1, n_virt_orb + indx = mat_idx_a_v(tt,aa) + ref_l = gradvec_detail_left_old(ibody,indx) + new_l = gradvec_tc_l(ibody,indx) + contrib_l = dabs(dabs(ref_l) - dabs(new_l)) + ref_r = gradvec_detail_right_old(ibody,indx) + new_r = gradvec_tc_r(ibody,indx) + contrib_r = dabs(dabs(ref_r) - dabs(new_r)) + if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then + print*,'---------' + print*,'warning !' + a = list_virt(aa) + t = list_act(tt) + print*,indx,t,a + print*,ref_l, new_l, contrib_l + print*,ref_r, new_r, contrib_r +! print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx) + print*,'---------' + endif + accu_l += contrib_l + accu_r += contrib_r + enddo + enddo + print*,'accu_l,accu_r' + print*,accu_l,accu_r + endif + + +end diff --git a/src/cisd/lccsd_prov.irp.f b/src/cisd/lccsd_prov.irp.f index 38149ac9..8338cf81 100644 --- a/src/cisd/lccsd_prov.irp.f +++ b/src/cisd/lccsd_prov.irp.f @@ -3,7 +3,7 @@ implicit none double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:) double precision :: ebefore, eafter, ecorr, thresh - integer :: i,it + integer :: i,it,degree logical :: converged external H_u_0_nstates_openmp allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag)) @@ -31,7 +31,11 @@ print*,'ecorr = ',ecorr Dress_jj(1) = 0.d0 do i = 2, N_det - if(ecorr + H_jj(i) .gt. H_jj(1))then + if(ecorr + H_jj(i) .lt. H_jj(1))then + print*,'Warning, some dets are not dressed: ' + call get_excitation_degree(ref_bitmask,psi_det(1,1,i),degree,N_int) + print*,'degree, Delta E, coef', degree, H_jj(i)-H_jj(1), u_in(i,1)/u_in(1,1) + else Dress_jj(i) = ecorr endif enddo diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/src/tc_bi_ortho/h_mat_triple.irp.f new file mode 100644 index 00000000..4c8c107a --- /dev/null +++ b/src/tc_bi_ortho/h_mat_triple.irp.f @@ -0,0 +1,391 @@ +subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase) + use bitmasks + BEGIN_DOC +! returns the array, for each spin, of holes/particles between key_i and key_j +! +! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j> + END_DOC + include 'utils/constants.include.F' + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2) + integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2) + double precision, intent(out) :: phase + integer :: ispin,k,i,pos + integer(bit_kind) :: key_hole, key_particle + integer(bit_kind) :: xorvec(N_int_max,2) + holes_array = -1 + particles_array = -1 + degree_array = 0 + do i = 1, N_int + xorvec(i,1) = xor( key_i(i,1), key_j(i,1)) + xorvec(i,2) = xor( key_i(i,2), key_j(i,2)) + degree_array(1) += popcnt(xorvec(i,1)) + degree_array(2) += popcnt(xorvec(i,2)) + enddo + degree_array(1) = shiftr(degree_array(1),1) + degree_array(2) = shiftr(degree_array(2),1) + + do ispin = 1, 2 + k = 1 + !!! GETTING THE HOLES + do i = 1, N_int + key_hole = iand(xorvec(i,ispin),key_i(i,ispin)) + do while(key_hole .ne.0_bit_kind) + pos = trailz(key_hole) + holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos + key_hole = ibclr(key_hole,pos) + k += 1 + if(k .gt.100)then + print*,'WARNING in get_excitation_general' + print*,'More than a 100-th excitation for spin ',ispin + print*,'stoping ...' + stop + endif + enddo + enddo + enddo + do ispin = 1, 2 + k = 1 + !!! GETTING THE PARTICLES + do i = 1, N_int + key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin)) + do while(key_particle .ne.0_bit_kind) + pos = trailz(key_particle) + particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos + key_particle = ibclr(key_particle,pos) + k += 1 + if(k .gt.100)then + print*,'WARNING in get_excitation_general ' + print*,'More than a 100-th excitation for spin ',ispin + print*,'stoping ...' + stop + endif + enddo + enddo + enddo + integer :: h,p, i_ok + integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:) + integer :: exc(0:2,2,2) + double precision :: phase_tmp + allocate(det_i(Nint,2),det_ip(N_int,2)) + det_i = key_i + phase = 1.d0 + do ispin = 1, 2 + do i = 1, degree_array(ispin) + h = holes_array(i,ispin) + p = particles_array(i,ispin) + det_ip = det_i + call do_single_excitation(det_ip,h,p,ispin,i_ok) + if(i_ok == -1)then + print*,'excitation was not possible ' + stop + endif + call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint) + phase *= phase_tmp + det_i = det_ip + enddo + enddo + +end + +subroutine get_holes_general(key_i, key_j,Nint, holes_array) + use bitmasks + BEGIN_DOC +! returns the array, per spin, of holes between key_i and key_j +! +! with the following convention: a_{hole}|key_i> --> |key_j> + END_DOC + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2) + integer, intent(out) :: holes_array(100,2) + integer(bit_kind) :: key_hole + integer :: ispin,k,i,pos + holes_array = -1 + do ispin = 1, 2 + k = 1 + do i = 1, N_int + key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin)) + do while(key_hole .ne.0_bit_kind) + pos = trailz(key_hole) + holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos + key_hole = ibclr(key_hole,pos) + k += 1 + if(k .gt.100)then + print*,'WARNING in get_holes_general' + print*,'More than a 100-th excitation for spin ',ispin + print*,'stoping ...' + stop + endif + enddo + enddo + enddo +end + +subroutine get_particles_general(key_i, key_j,Nint,particles_array) + use bitmasks + BEGIN_DOC +! returns the array, per spin, of particles between key_i and key_j +! +! with the following convention: a^dagger_{particle}|key_i> --> |key_j> + END_DOC + implicit none + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2) + integer, intent(out) :: particles_array(100,2) + integer(bit_kind) :: key_particle + integer :: ispin,k,i,pos + particles_array = -1 + do ispin = 1, 2 + k = 1 + do i = 1, N_int + key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin)) + do while(key_particle .ne.0_bit_kind) + pos = trailz(key_particle) + particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos + key_particle = ibclr(key_particle,pos) + k += 1 + if(k .gt.100)then + print*,'WARNING in get_holes_general' + print*,'More than a 100-th excitation for spin ',ispin + print*,'Those are the two determinants' + call debug_det(key_i, N_int) + call debug_det(key_j, N_int) + print*,'stoping ...' + stop + endif + enddo + enddo + enddo +end + +subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase) + implicit none + integer, intent(in) :: degree(2), Nint + integer(bit_kind), intent(in) :: key_i(Nint,2) + integer, intent(in) :: holes_array(100,2),particles_array(100,2) + double precision, intent(out) :: phase + integer :: i,ispin,h,p, i_ok + integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:) + integer :: exc(0:2,2,2) + double precision :: phase_tmp + allocate(det_i(Nint,2),det_ip(N_int,2)) + det_i = key_i + phase = 1.d0 + do ispin = 1, 2 + do i = 1, degree(ispin) + h = holes_array(i,ispin) + p = particles_array(i,ispin) + det_ip = det_i + call do_single_excitation(det_ip,h,p,ispin,i_ok) + if(i_ok == -1)then + print*,'excitation was not possible ' + stop + endif + call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint) + phase *= phase_tmp + det_i = det_ip + enddo + enddo + +end + +subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze) + BEGIN_DOC + ! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: N_st,sze + double precision, intent(in) :: u_0(sze,N_st) + double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) + call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze) + integer :: i,j,degree,ist + double precision :: hmono, htwoe, hthree, htot + do i = 1, N_det + do j = 1, N_det + call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int) + if(degree .ne. 3)cycle + call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot) + do ist = 1, N_st + v_0(i,ist) += htot * u_0(j,ist) + enddo + enddo + enddo +end + +subroutine H_tc_s2_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze) + BEGIN_DOC + ! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: N_st,sze + double precision, intent(in) :: u_0(sze,N_st) + double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) + call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze) + integer :: i,j,degree,ist + double precision :: hmono, htwoe, hthree, htot + !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) & + !$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) & + !$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot) + do i = 1, N_det + do j = 1, N_det + call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int) + if(degree .ne. 3)cycle + call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot) + do ist = 1, N_st + v_0(i,ist) += htot * u_0(j,ist) + enddo + enddo + enddo + !$OMP END PARALLEL DO +end + +! --- + +subroutine H_tc_s2_dagger_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze) + BEGIN_DOC + ! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: N_st,sze + double precision, intent(in) :: u_0(sze,N_st) + double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) + call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze) + integer :: i,j,degree,ist + double precision :: hmono, htwoe, hthree, htot + do i = 1, N_det + do j = 1, N_det + call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int) + if(degree .ne. 3)cycle + call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot) + do ist = 1, N_st + v_0(i,ist) += htot * u_0(j,ist) + enddo + enddo + enddo +end + +subroutine H_tc_s2_dagger_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze) + BEGIN_DOC + ! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS + ! + ! Assumes that the determinants are in psi_det + ! + ! istart, iend, ishift, istep are used in ZMQ parallelization. + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: N_st,sze + double precision, intent(in) :: u_0(sze,N_st) + double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) + call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze) + integer :: i,j,degree,ist + double precision :: hmono, htwoe, hthree, htot + !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) & + !$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) & + !$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot) + do i = 1, N_det + do j = 1, N_det + call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int) + if(degree .ne. 3)cycle + call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot) + do ist = 1, N_st + v_0(i,ist) += htot * u_0(j,ist) + enddo + enddo + enddo + !$OMP END PARALLEL DO +end + +! --- +subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) + use bitmasks + BEGIN_DOC +! for triple excitation +!! +!! WARNING !! +! +! Genuine triple excitations of the same spin are not yet implemented + END_DOC + implicit none + integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2) + integer, intent(in) :: Nint + double precision, intent(out) :: hmono, htwoe, hthree, htot + integer :: degree + integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3 + integer :: holes_array(100,2),particles_array(100,2),degree_array(2) + double precision :: phase,sym_3_e_int_from_6_idx_tensor + + hmono = 0.d0 + htwoe = 0.d0 + hthree = 0.d0 + htot = 0.d0 + call get_excitation_general(key_j, key_i, Nint,degree_array,holes_array, particles_array,phase) + degree = degree_array(1) + degree_array(2) + if(degree .ne. 3)return + if(degree_array(1)==3.or.degree_array(2)==3)then + if(degree_array(1) == 3)then + h1 = holes_array(1,1) + h2 = holes_array(2,1) + h3 = holes_array(3,1) + p1 = particles_array(1,1) + p2 = particles_array(2,1) + p3 = particles_array(3,1) + else + h1 = holes_array(1,2) + h2 = holes_array(2,2) + h3 = holes_array(3,2) + p1 = particles_array(1,2) + p2 = particles_array(2,2) + p3 = particles_array(3,2) + endif + hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1) + else + if(degree_array(1) == 2.and.degree_array(2) == 1)then ! double alpha + single beta + h1 = holes_array(1,1) + h2 = holes_array(2,1) + h3 = holes_array(1,2) + p1 = particles_array(1,1) + p2 = particles_array(2,1) + p3 = particles_array(1,2) + else if(degree_array(2) == 2 .and. degree_array(1) == 1)then ! double beta + single alpha + h1 = holes_array(1,2) + h2 = holes_array(2,2) + h3 = holes_array(1,1) + p1 = particles_array(1,2) + p2 = particles_array(2,2) + p3 = particles_array(1,1) + else + print*,'PB !!' + stop + endif + hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2) + endif + hthree *= phase + htot = hthree + end + diff --git a/src/tc_bi_ortho/slater_tc_opt.irp.f b/src/tc_bi_ortho/slater_tc_opt.irp.f index 72f55aca..ab21d3e8 100644 --- a/src/tc_bi_ortho/slater_tc_opt.irp.f +++ b/src/tc_bi_ortho/slater_tc_opt.irp.f @@ -19,6 +19,9 @@ subroutine provide_all_three_ints_bi_ortho() if(three_e_4_idx_term) then PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort endif + if(pure_three_body_h_tc)then + provide three_body_ints_bi_ort + endif if(.not. double_normal_ord .and. three_e_5_idx_term) then PROVIDE three_e_5_idx_direct_bi_ort @@ -85,14 +88,26 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, hthree = 0.D0 call get_excitation_degree(key_i, key_j, degree, Nint) - if(degree.gt.2) return - - if(degree == 0) then - call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot) - else if (degree == 1) then - call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot) - else if(degree == 2) then - call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) + if(.not.pure_three_body_h_tc)then + if(degree.gt.2) return + if(degree == 0) then + call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot) + else if (degree == 1) then + call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot) + else if(degree == 2) then + call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) + endif + else + if(degree.gt.3) return + if(degree == 0) then + call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot) + else if (degree == 1) then + call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot) + else if(degree == 2) then + call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) + else + call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) + endif endif if(degree==0) then diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/src/tc_bi_ortho/tc_h_eigvectors.irp.f index 48257943..a9e22e03 100644 --- a/src/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/src/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -225,6 +225,8 @@ end external H_tc_dagger_u_0_opt external H_tc_s2_dagger_u_0_opt external H_tc_s2_u_0_opt + external H_tc_s2_dagger_u_0_with_pure_three_omp + external H_tc_s2_u_0_with_pure_three_omp allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag)) @@ -250,7 +252,11 @@ end converged = .False. i_it = 0 do while (.not.converged) - call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt) + if(.not.pure_three_body_h_tc)then + call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt) + else + call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_with_pure_three_omp) + endif i_it += 1 if(i_it .gt. 5) exit enddo @@ -275,7 +281,11 @@ end converged = .False. i_it = 0 do while (.not. converged) - call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt) + if(.not.pure_three_body_h_tc)then + call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt) + else + call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_with_pure_three_omp) + endif i_it += 1 if(i_it .gt. 5) exit enddo diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/src/tc_bi_ortho/tc_natorb.irp.f index 1b5a66f3..a72d356a 100644 --- a/src/tc_bi_ortho/tc_natorb.irp.f +++ b/src/tc_bi_ortho/tc_natorb.irp.f @@ -32,19 +32,17 @@ thr_d = 1.d-6 thr_nd = 1.d-6 thr_deg = 1.d-3 - if(n_core_orb.ne.0)then -! print*,'core orbitals' -! pause - call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg & - , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) - else - call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg & - , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) - endif -! call non_hrmt_bieig( mo_num, dm_tmp& -! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo& -! , mo_num, natorb_tc_eigval ) +! if(n_core_orb.ne.0)then +! call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg & +! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) +! else +! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg & +! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) +! endif + call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag & + , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo & + , mo_num, natorb_tc_eigval ) accu = 0.d0 do i = 1, mo_num print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i) diff --git a/src/tc_bi_ortho/test_s2_tc.irp.f b/src/tc_bi_ortho/test_s2_tc.irp.f index b398507a..7c70b119 100644 --- a/src/tc_bi_ortho/test_s2_tc.irp.f +++ b/src/tc_bi_ortho/test_s2_tc.irp.f @@ -14,12 +14,14 @@ program test_tc read_wf = .True. touch read_wf - call routine_test_s2 - call routine_test_s2_davidson + call provide_all_three_ints_bi_ortho() + call routine_h_triple_left + call routine_h_triple_right +! call routine_test_s2_davidson end -subroutine routine_test_s2 +subroutine routine_h_triple_right implicit none logical :: do_right integer :: sze ,i, N_st, j @@ -29,67 +31,65 @@ subroutine routine_test_s2 sze = N_det N_st = 1 allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1)) - print*,'Checking first the Left ' - do_right = .False. - do i = 1, sze - u_0(i,1) = psi_l_coef_bi_ortho(i,1) - enddo - call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right) - s_0_ref = 0.d0 - do i = 1, sze - do j = 1, sze - call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij) - s_0_ref(i,1) += u_0(j,1) * sij - enddo - enddo - call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right) - accu_e = 0.d0 - accu_s = 0.d0 - accu_e_0 = 0.d0 - accu_s_0 = 0.d0 - do i = 1, sze - accu_e_0 += v_0_ref(i,1) * psi_r_coef_bi_ortho(i,1) - accu_s_0 += s_0_ref(i,1) * psi_r_coef_bi_ortho(i,1) - accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1)) - accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1)) - enddo - print*,'accu_e = ',accu_e - print*,'accu_s = ',accu_s - print*,'accu_e_0 = ',accu_e_0 - print*,'accu_s_0 = ',accu_s_0 - - print*,'Checking then the right ' - do_right = .True. + print*,'Checking first the Right ' do i = 1, sze u_0(i,1) = psi_r_coef_bi_ortho(i,1) enddo - call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right) - s_0_ref = 0.d0 - do i = 1, sze - do j = 1, sze - call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij) - s_0_ref(i,1) += u_0(j,1) * sij - enddo - enddo - call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right) + double precision :: wall0,wall1 + call wall_time(wall0) + call H_tc_s2_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze) + call wall_time(wall1) + print*,'time for omp',wall1 - wall0 + call wall_time(wall0) + call H_tc_s2_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze) + call wall_time(wall1) + print*,'time serial ',wall1 - wall0 accu_e = 0.d0 accu_s = 0.d0 - accu_e_0 = 0.d0 - accu_s_0 = 0.d0 do i = 1, sze - accu_e_0 += v_0_ref(i,1) * psi_l_coef_bi_ortho(i,1) - accu_s_0 += s_0_ref(i,1) * psi_l_coef_bi_ortho(i,1) accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1)) accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1)) enddo print*,'accu_e = ',accu_e print*,'accu_s = ',accu_s - print*,'accu_e_0 = ',accu_e_0 - print*,'accu_s_0 = ',accu_s_0 - end +subroutine routine_h_triple_left + implicit none + logical :: do_right + integer :: sze ,i, N_st, j + double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0 + double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:) + double precision, allocatable :: v_0_new(:,:),s_0_new(:,:) + sze = N_det + N_st = 1 + allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1)) + print*,'Checking the Left ' + do i = 1, sze + u_0(i,1) = psi_l_coef_bi_ortho(i,1) + enddo + double precision :: wall0,wall1 + call wall_time(wall0) + call H_tc_s2_dagger_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze) + call wall_time(wall1) + print*,'time for omp',wall1 - wall0 + call wall_time(wall0) + call H_tc_s2_dagger_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze) + call wall_time(wall1) + print*,'time serial ',wall1 - wall0 + accu_e = 0.d0 + accu_s = 0.d0 + do i = 1, sze + accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1)) + accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1)) + enddo + print*,'accu_e = ',accu_e + print*,'accu_s = ',accu_s + +end + + subroutine routine_test_s2_davidson implicit none double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:) diff --git a/src/tc_bi_ortho/test_tc_two_rdm.irp.f b/src/tc_bi_ortho/test_tc_two_rdm.irp.f index 3e556312..68b96f37 100644 --- a/src/tc_bi_ortho/test_tc_two_rdm.irp.f +++ b/src/tc_bi_ortho/test_tc_two_rdm.irp.f @@ -25,49 +25,43 @@ end subroutine test implicit none - integer :: h1,p1,h2,p2,i,j,istate - double precision :: rdm, integral, accu,ref + integer :: h1,p1,h2,p2,i,j,istate,s1,s2 + double precision :: rdm, integral, accu,ref, accu_new ,rdm_new double precision :: hmono, htwoe, hthree, htot accu = 0.d0 + accu_new = 0.d0 do h1 = 1, mo_num do p1 = 1, mo_num do h2 = 1, mo_num do p2 = 1, mo_num integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1) - rdm = tc_two_rdm(p1,h1,p2,h2) -! if(dabs(rdm).gt.1.d-10)then -! print*,h1,p1,h2,p2 -! print*,rdm,integral,rdm*integral -! endif + rdm = tc_two_rdm(p2,p1,h2,h1) accu += integral * rdm + rdm_new = 0.d0 + do s2 = 1, 2 + do s1 = 1, 2 + rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2) + enddo + enddo + accu_new += integral * rdm_new enddo enddo enddo enddo accu *= 0.5d0 - print*,'accu = ',accu -! print*,mo_bi_ortho_tc_two_e(2,15,2,1) -! print*,mo_bi_ortho_tc_two_e(15,2,2,1) -! print*,mo_bi_ortho_tc_two_e(2,1,2,15) -! print*,mo_bi_ortho_tc_two_e(2,1,15,2) + accu_new *= 0.5d0 + print*,'accu = ',accu + print*,'accu_new = ',accu_new ref = 0.d0 do i = 1, N_det do j = 1, N_det -! if(i.eq.j)cycle call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot) do istate = 1,N_states -! print*,'i,j',i,j -! print*,psi_l_coef_bi_ortho(i,istate) , psi_r_coef_bi_ortho(j,istate) , htwoe -! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe -! if(i.ne.j)then -! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) , htwoe -! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe -! endif ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe enddo enddo enddo - print*,' ref = ',ref + print*,' ref = ',ref print*,'delta= ',ref-accu end diff --git a/src/tc_bi_ortho/two_rdm_naive.irp.f b/src/tc_bi_ortho/two_rdm_naive.irp.f index 3963d09e..90163de5 100644 --- a/src/tc_bi_ortho/two_rdm_naive.irp.f +++ b/src/tc_bi_ortho/two_rdm_naive.irp.f @@ -1,4 +1,5 @@ -BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)] + BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist_s1s2, (mo_num, mo_num, mo_num, mo_num, 2,2)] implicit none BEGIN_DOC ! tc_two_rdm_chemist(p,s,q,r) = = CHEMIST NOTATION @@ -14,6 +15,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, other_spin(2) = 1 allocate(occ(N_int*bit_kind_size,2)) tc_two_rdm_chemist = 0.d0 + tc_two_rdm_chemist_s1s2 = 0.d0 do i = 1, N_det ! psi_left do j = 1, N_det ! psi_right @@ -21,14 +23,16 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, if(degree.gt.2)cycle if(degree.gt.0)then ! get excitation operators: from psi_det(j) --> psi_det(i) - call get_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,degree,phase,N_int) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * phase * state_average_weight(1) - do istate = 2, N_states - contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate) - enddo + ! T_{j-->i} = a^p1_s1 a_h1_s1 + call get_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * phase * state_average_weight(1) + do istate = 2, N_states + contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate) + enddo if(degree == 2)then call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) else if(degree==1)then ! occupation of the determinant psi_det(j) call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int) @@ -40,6 +44,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, h2 = m p2 = m call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) enddo ! run over the electrons of same spin than the excitation s2 = s1 @@ -48,6 +53,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, h2 = m p2 = m call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) enddo endif else if(degree == 0)then @@ -69,6 +75,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, h2 = m p2 = m call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) enddo ! run over the couple of alpha-alpha electrons s2 = s1 @@ -78,6 +85,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, p2 = m if(h2.le.h1)cycle call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) enddo enddo s1 = 2 @@ -92,6 +100,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, p2 = m if(h2.le.h1)cycle call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib) + call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib) enddo enddo endif @@ -124,12 +133,13 @@ subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib) end -BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)] + BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, tc_two_rdm_s1s2, (mo_num, mo_num, mo_num, mo_num,2,2)] implicit none BEGIN_DOC ! tc_two_rdm(p,q,s,r) = = PHYSICIST NOTATION END_DOC - integer :: p,q,r,s + integer :: p,q,r,s,s1,s2 do r = 1, mo_num do q = 1, mo_num do s = 1, mo_num @@ -139,5 +149,18 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)] enddo enddo enddo + do s2 = 1, 2 + do s1 = 1, 2 + do r = 1, mo_num + do q = 1, mo_num + do s = 1, mo_num + do p = 1, mo_num + tc_two_rdm_s1s2(p,q,s,r,s1,s2) = tc_two_rdm_chemist_s1s2(p,s,q,r,s1,s2) + enddo + enddo + enddo + enddo + enddo + enddo END_PROVIDER