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https://github.com/QuantumPackage/qp2.git
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added tc_progs
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eginer
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366afb2933
commit
17ae4d8fe2
@ -892,8 +892,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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psi_h_alpha = 0.d0
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alpha_h_psi = 0.d0
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do iii = 1, N_det_selectors
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call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
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call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
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call htilde_mu_mat_opt_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
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call htilde_mu_mat_opt_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
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call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
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if(degree == 0)then
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print*,'problem !!!'
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@ -1,64 +0,0 @@
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! ---
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program test_natorb
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BEGIN_DOC
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! 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.
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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call routine()
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! call test()
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end
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! ---
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subroutine routine()
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implicit none
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double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
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allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
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double precision, allocatable :: eigval_ref(:),leigvec_ref(:,:),reigvec_ref(:,:)
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allocate(eigval_ref(mo_num),leigvec_ref(mo_num,mo_num),reigvec_ref(mo_num,mo_num))
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double precision :: thr_deg
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integer :: i,n_real,j
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print*,'fock_matrix'
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do i = 1, mo_num
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fock_diag(i) = Fock_matrix_mo(i,i)
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print*,i,fock_diag(i)
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enddo
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thr_deg = 1.d-6
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mat_ref = -one_e_dm_mo
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print*,'diagonalization by block'
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call diag_mat_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval)
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call non_hrmt_bieig( mo_num, mat_ref&
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, leigvec_ref, reigvec_ref&
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, n_real, eigval_ref)
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print*,'TEST ***********************************'
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double precision :: accu_l, accu_r
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do i = 1, mo_num
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accu_l = 0.d0
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accu_r = 0.d0
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do j = 1, mo_num
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accu_r += reigvec_ref(j,i) * reigvec(j,i)
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accu_l += leigvec_ref(j,i) * leigvec(j,i)
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enddo
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print*,i
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write(*,'(I3,X,100(F16.10,X))')i,eigval(i),eigval_ref(i),accu_l,accu_r
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enddo
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end
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@ -1,173 +0,0 @@
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! ---
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program test_normal_order
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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call provide_all_three_ints_bi_ortho()
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call test()
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end
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! ---
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subroutine test
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implicit none
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use bitmasks ! you need to include the bitmasks_module.f90 features
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integer :: h1,h2,p1,p2,s1,s2,i_ok,degree,Ne(2)
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integer :: exc(0:2,2,2)
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integer(bit_kind), allocatable :: det_i(:,:)
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double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal,hthree_tmp
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integer, allocatable :: occ(:,:)
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allocate( occ(N_int*bit_kind_size,2) )
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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allocate(det_i(N_int,2))
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s1 = 1
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s2 = 2
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accu = 0.d0
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do h1 = 1, elec_beta_num
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do p1 = elec_alpha_num+1, mo_num
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do h2 = 1, elec_beta_num
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do p2 = elec_beta_num+1, mo_num
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hthree = 0.d0
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det_i = ref_bitmask
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s1 = 1
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s2 = 2
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call do_single_excitation(det_i,h1,p1,s1,i_ok)
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_opt_bi_ortho(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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hthree_tmp *= phase
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hthree += 0.5d0 * hthree_tmp
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det_i = ref_bitmask
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s1 = 2
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s2 = 1
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call do_single_excitation(det_i,h1,p1,s1,i_ok)
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_opt_bi_ortho(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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hthree_tmp *= phase
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hthree += 0.5d0 * hthree_tmp
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! normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
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call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, normal)
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if(dabs(hthree).lt.1.d-10)cycle
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if(dabs(hthree-normal).gt.1.d-10)then
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! print*,pp2,pp1,hh2,hh1
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print*,p2,p1,h2,h1
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print*,hthree,normal,dabs(hthree-normal)
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stop
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endif
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! call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
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! normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
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accu += dabs(hthree-normal)
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enddo
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enddo
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enddo
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enddo
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print*,'accu opposite spin = ',accu
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stop
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! p2=6
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! p1=5
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! h2=2
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! h1=1
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s1 = 1
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s2 = 1
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accu = 0.d0
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do h1 = 1, elec_alpha_num
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do p1 = elec_alpha_num+1, mo_num
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do p2 = p1+1, mo_num
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do h2 = h1+1, elec_alpha_num
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det_i = ref_bitmask
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call do_single_excitation(det_i,h1,p1,s1,i_ok)
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_opt_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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integer :: hh1, pp1, hh2, pp2, ss1, ss2
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call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
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hthree *= phase
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normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
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! normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
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if(dabs(hthree).lt.1.d-10)cycle
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if(dabs(hthree-normal).gt.1.d-10)then
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print*,pp2,pp1,hh2,hh1
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print*,p2,p1,h2,h1
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print*,hthree,normal,dabs(hthree-normal)
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stop
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endif
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! print*,hthree,normal,dabs(hthree-normal)
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accu += dabs(hthree-normal)
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enddo
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enddo
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enddo
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enddo
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print*,'accu same spin alpha = ',accu
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s1 = 2
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s2 = 2
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accu = 0.d0
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do h1 = 1, elec_beta_num
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do p1 = elec_beta_num+1, mo_num
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do p2 = p1+1, mo_num
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do h2 = h1+1, elec_beta_num
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det_i = ref_bitmask
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call do_single_excitation(det_i,h1,p1,s1,i_ok)
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if(i_ok.ne.1)cycle
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call do_single_excitation(det_i,h2,p2,s2,i_ok)
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if(i_ok.ne.1)cycle
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call htilde_mu_mat_opt_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
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call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
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call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
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hthree *= phase
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! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
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normal = eff_2_e_from_3_e_bb(p2,p1,h2,h1)
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if(dabs(hthree).lt.1.d-10)cycle
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if(dabs(hthree-normal).gt.1.d-10)then
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print*,pp2,pp1,hh2,hh1
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print*,p2,p1,h2,h1
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print*,hthree,normal,dabs(hthree-normal)
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stop
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endif
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! print*,hthree,normal,dabs(hthree-normal)
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accu += dabs(hthree-normal)
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enddo
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enddo
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enddo
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enddo
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print*,'accu same spin beta = ',accu
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end
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@ -1,171 +0,0 @@
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! ---
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program test_tc_fock
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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!call routine_1
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!call routine_2
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! call routine_3()
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call routine_tot
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end
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! ---
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subroutine routine_3()
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i, a, i_ok, s1
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double precision :: hmono, htwoe, hthree, htilde_ij
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double precision :: err_ai, err_tot, ref, new
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integer(bit_kind), allocatable :: det_i(:,:)
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allocate(det_i(N_int,2))
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err_tot = 0.d0
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do s1 = 1, 2
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det_i = ref_bitmask
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call debug_det(det_i, N_int)
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print*, ' HF det'
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call debug_det(det_i, N_int)
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do i = 1, elec_num_tab(s1)
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do a = elec_num_tab(s1)+1, mo_num ! virtual
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det_i = ref_bitmask
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call do_single_excitation(det_i, i, a, s1, i_ok)
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if(i_ok == -1) then
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print*, 'PB !!'
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print*, i, a
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stop
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endif
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print*, ' excited det'
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call debug_det(det_i, N_int)
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call htilde_mu_mat_opt_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
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if(dabs(hthree).lt.1.d-10)cycle
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ref = hthree
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if(s1 == 1)then
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new = fock_a_tot_3e_bi_orth(a,i)
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else if(s1 == 2)then
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new = fock_b_tot_3e_bi_orth(a,i)
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endif
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err_ai = dabs(dabs(ref) - dabs(new))
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if(err_ai .gt. 1d-7) then
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print*,'s1 = ',s1
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print*, ' warning on', i, a
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print*, ref,new,err_ai
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endif
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print*, ref,new,err_ai
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err_tot += err_ai
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write(22, *) htilde_ij
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enddo
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enddo
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enddo
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print *, ' err_tot = ', err_tot
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deallocate(det_i)
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end subroutine routine_3
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! ---
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subroutine routine_tot()
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i, a, i_ok, s1,other_spin(2)
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double precision :: hmono, htwoe, hthree, htilde_ij
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double precision :: err_ai, err_tot, ref, new
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integer(bit_kind), allocatable :: det_i(:,:)
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allocate(det_i(N_int,2))
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other_spin(1) = 2
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other_spin(2) = 1
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err_tot = 0.d0
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! do s1 = 1, 2
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s1 = 2
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det_i = ref_bitmask
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call debug_det(det_i, N_int)
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print*, ' HF det'
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call debug_det(det_i, N_int)
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! do i = 1, elec_num_tab(s1)
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! do a = elec_num_tab(s1)+1, mo_num ! virtual
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do i = 1, elec_beta_num
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do a = elec_beta_num+1, mo_num! virtual
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print*,i,a
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det_i = ref_bitmask
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call do_single_excitation(det_i, i, a, s1, i_ok)
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if(i_ok == -1) then
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print*, 'PB !!'
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print*, i, a
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stop
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endif
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call htilde_mu_mat_opt_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
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print*,htilde_ij
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! if(dabs(htilde_ij).lt.1.d-10)cycle
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print*, ' excited det'
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call debug_det(det_i, N_int)
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if(s1 == 1)then
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new = Fock_matrix_tc_mo_alpha(a,i)
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else
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new = Fock_matrix_tc_mo_beta(a,i)
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endif
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ref = htilde_ij
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! if(s1 == 1)then
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! new = fock_a_tot_3e_bi_orth(a,i)
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! else if(s1 == 2)then
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! new = fock_b_tot_3e_bi_orth(a,i)
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! endif
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err_ai = dabs(dabs(ref) - dabs(new))
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if(err_ai .gt. 1d-7) then
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print*,'---------'
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print*,'s1 = ',s1
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print*, ' warning on', i, a
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print*, ref,new,err_ai
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print*,hmono, htwoe, hthree
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print*,'---------'
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endif
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print*, ref,new,err_ai
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err_tot += err_ai
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write(22, *) htilde_ij
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enddo
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enddo
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! enddo
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print *, ' err_tot = ', err_tot
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deallocate(det_i)
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end subroutine routine_3
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1
plugins/local/tc_progs/NEED
Normal file
1
plugins/local/tc_progs/NEED
Normal file
@ -0,0 +1 @@
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tc_bi_ortho
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