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https://github.com/QuantumPackage/qp2.git
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253 lines
7.7 KiB
Fortran
253 lines
7.7 KiB
Fortran
program tc_bi_ortho
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BEGIN_DOC
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!
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! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
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! with the energy. Saves the left-right wave functions at the end.
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!
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END_DOC
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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read_wf = .True.
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touch read_wf
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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print*, ' nb of states = ', N_states
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print*, ' nb of det = ', N_det
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! call routine_i_h_psi
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! call routine_grad
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call routine_grad_num_dm_one_body
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end
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subroutine routine_i_h_psi
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implicit none
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integer :: i,j
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double precision :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states)
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double precision :: hmono, htwoe, hthree, htot
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double precision :: accu_l_hmono, accu_l_htwoe, accu_l_hthree, accu_l_htot
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double precision :: accu_r_hmono, accu_r_htwoe, accu_r_hthree, accu_r_htot
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double precision :: test_l_hmono, test_l_htwoe, test_l_hthree, test_l_htot
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double precision :: test_r_hmono, test_r_htwoe, test_r_hthree, test_r_htot
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test_l_hmono = 0.d0
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test_l_htwoe = 0.d0
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test_l_hthree= 0.d0
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test_l_htot = 0.d0
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test_r_hmono = 0.d0
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test_r_htwoe = 0.d0
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test_r_hthree= 0.d0
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test_r_htot = 0.d0
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do i = 1, N_det
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call i_H_tc_psi_phi(psi_det(1,1,i),psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,&
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N_int,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array)
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accu_l_hmono = 0.d0
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accu_l_htwoe = 0.d0
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accu_l_hthree= 0.d0
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accu_l_htot = 0.d0
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accu_r_hmono = 0.d0
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accu_r_htwoe = 0.d0
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accu_r_hthree= 0.d0
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accu_r_htot = 0.d0
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do j = 1, N_det
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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accu_l_hmono += psi_l_coef_bi_ortho(j,1) * hmono
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accu_l_htwoe += psi_l_coef_bi_ortho(j,1) * htwoe
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accu_l_hthree += psi_l_coef_bi_ortho(j,1) * hthree
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accu_l_htot += psi_l_coef_bi_ortho(j,1) * htot
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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accu_r_hmono += psi_r_coef_bi_ortho(j,1) * hmono
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accu_r_htwoe += psi_r_coef_bi_ortho(j,1) * htwoe
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accu_r_hthree += psi_r_coef_bi_ortho(j,1) * hthree
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accu_r_htot += psi_r_coef_bi_ortho(j,1) * htot
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enddo
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test_l_htot += dabs(i_H_chi_array(0,1)-accu_l_htot)
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test_l_hmono += dabs(i_H_chi_array(1,1)-accu_l_hmono)
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test_l_htwoe += dabs(i_H_chi_array(2,1)-accu_l_htwoe)
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test_l_hthree += dabs(i_H_chi_array(3,1)-accu_l_hthree)
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test_r_htot += dabs(i_H_phi_array(0,1)-accu_r_htot)
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test_r_hmono += dabs(i_H_phi_array(1,1)-accu_r_hmono)
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test_r_htwoe += dabs(i_H_phi_array(2,1)-accu_r_htwoe)
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test_r_hthree += dabs(i_H_phi_array(3,1)-accu_r_hthree)
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enddo
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test_l_htot *= 1.D0/dble(N_det)
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test_l_hmono *= 1.D0/dble(N_det)
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test_l_htwoe *= 1.D0/dble(N_det)
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test_l_hthree *= 1.D0/dble(N_det)
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test_r_htot *= 1.D0/dble(N_det)
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test_r_hmono *= 1.D0/dble(N_det)
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test_r_htwoe *= 1.D0/dble(N_det)
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test_r_hthree *= 1.D0/dble(N_det)
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print*,'**************************'
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print*,'test_l_htot = ',test_l_htot
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print*,'test_l_hmono = ',test_l_hmono
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print*,'test_l_htwoe = ',test_l_htwoe
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print*,'test_l_hthree = ',test_l_hthree
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print*,'**************************'
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print*,'test_r_htot = ',test_r_htot
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print*,'test_r_hmono = ',test_r_hmono
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print*,'test_r_htwoe = ',test_r_htwoe
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print*,'test_r_hthree = ',test_r_hthree
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end
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subroutine routine_grad_num
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implicit none
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integer :: indx,ihole,ipart
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integer :: p,q
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double precision :: accu_l, accu_r
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double precision :: contrib_l, contrib_r
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accu_l = 0.d0
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accu_r = 0.d0
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do indx=1,nMonoEx
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q = excit(1,indx)
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p = excit(2,indx)
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contrib_l = dabs(dabs(gradvec_detail_left_old(0,indx)) - 2.D0 * dabs( Fock_matrix_tc_mo_tot(q,p)))
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contrib_r = dabs(dabs(gradvec_detail_right_old(0,indx)) -2.D0 * dabs( Fock_matrix_tc_mo_tot(p,q)))
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if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
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print*,indx,q,p
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print*,gradvec_detail_left_old(0,indx),gradvec_detail_right_old(0,indx)
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print*,2.D0* Fock_matrix_tc_mo_tot(q,p), 2.d0* Fock_matrix_tc_mo_tot(p,q)
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endif
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accu_l += contrib_l
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accu_r += contrib_r
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enddo
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print*,'accu_l,accu_r'
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print*,accu_l,accu_r
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! do i = 1, nMonoEx
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! print*,i,gradvec_old(i)
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! enddo
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end
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subroutine routine_grad_num_dm_one_body
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implicit none
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integer :: indx,ii,i,a,aa,tt,t,ibody
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double precision :: accu_l, accu_r,ref_r, new_r, ref_l, new_l
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double precision :: contrib_l, contrib_r
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double precision :: res_l(0:3),res_r(0:3)
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ibody = 2 ! check only the two-body term
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provide gradvec_detail_left_old gradvec_tc_l
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if(.True.)then
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print*,'**************************'
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print*,'**************************'
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print*,'testing inactive-->virtual'
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accu_l = 0.d0
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accu_r = 0.d0
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do ii = 1, n_core_inact_orb
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do aa = 1, n_virt_orb
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indx = mat_idx_c_v(ii,aa)
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ref_l = gradvec_detail_left_old(ibody,indx)
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new_l = gradvec_tc_l(ibody,indx)
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contrib_l = dabs(dabs(ref_l) - dabs(new_l))
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ref_r = gradvec_detail_right_old(ibody,indx)
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new_r = gradvec_tc_r(ibody,indx)
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contrib_r = dabs(dabs(ref_r) - dabs(new_r))
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i = list_core_inact(ii)
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a = list_virt(aa)
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! if(i==1.and.a==9)then
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! print*,i,a,ref_r, new_r
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! stop
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! endif
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if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
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print*,'---------'
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print*,'warning !'
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print*,indx,i,a,ii,aa
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print*,ref_l, new_l, contrib_l
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print*,ref_r, new_r, contrib_r
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print*,gradvec_detail_left_old(0,indx),gradvec_tc_l(0,indx)
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print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
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print*,'---------'
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endif
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accu_l += contrib_l
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accu_r += contrib_r
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enddo
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enddo
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print*,'accu_l,accu_r'
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print*,accu_l,accu_r
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print*,'**************************'
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print*,'**************************'
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endif
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ibody = 2 ! check only the two-body term
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if(.True.)then
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print*,'**************************'
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print*,'**************************'
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print*,'testing inactive-->active'
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accu_l = 0.d0
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accu_r = 0.d0
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do ii = 1, n_core_inact_orb
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do tt = 1, n_act_orb
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indx = mat_idx_c_a(ii,tt)
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ref_l = gradvec_detail_left_old(ibody,indx)
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new_l = gradvec_tc_l(ibody,indx)
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contrib_l = dabs(dabs(ref_l) - dabs(new_l))
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ref_r = gradvec_detail_right_old(ibody,indx)
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new_r = gradvec_tc_r(ibody,indx)
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contrib_r = dabs(dabs(ref_r) - dabs(new_r))
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if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
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print*,'---------'
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print*,'warning !'
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i = list_core_inact(ii)
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t = list_act(tt)
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print*,indx,i,t
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print*,ref_l, new_l, contrib_l
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print*,ref_r, new_r, contrib_r
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print*,'---------'
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endif
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accu_l += contrib_l
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accu_r += contrib_r
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enddo
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enddo
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print*,'accu_l,accu_r'
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print*,accu_l,accu_r
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endif
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if(.True.)then
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print*,'**************************'
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print*,'**************************'
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print*,'testing active-->virtual '
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accu_l = 0.d0
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accu_r = 0.d0
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do tt = 1, n_act_orb
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do aa = 1, n_virt_orb
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indx = mat_idx_a_v(tt,aa)
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ref_l = gradvec_detail_left_old(ibody,indx)
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new_l = gradvec_tc_l(ibody,indx)
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contrib_l = dabs(dabs(ref_l) - dabs(new_l))
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ref_r = gradvec_detail_right_old(ibody,indx)
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new_r = gradvec_tc_r(ibody,indx)
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contrib_r = dabs(dabs(ref_r) - dabs(new_r))
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if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
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print*,'---------'
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print*,'warning !'
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a = list_virt(aa)
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t = list_act(tt)
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print*,indx,t,a
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print*,ref_l, new_l, contrib_l
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print*,ref_r, new_r, contrib_r
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! print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
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print*,'---------'
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endif
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accu_l += contrib_l
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accu_r += contrib_r
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enddo
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enddo
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print*,'accu_l,accu_r'
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print*,accu_l,accu_r
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endif
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end
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