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minor modifs in test_tc_bi_ortho.irp.f
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@ -11,7 +11,7 @@ program tc_bi_ortho
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touch read_wf
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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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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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! call test_slater_tc_opt
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call test_slater_tc_opt
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call timing_hij
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call timing_hij
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end
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end
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@ -25,44 +25,15 @@ subroutine test_slater_tc_opt
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accu_d = 0.d0
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accu_d = 0.d0
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i_count = 0.d0
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i_count = 0.d0
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do i = 1, N_det
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do i = 1, N_det
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! do i = 1,1
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call diag_htilde_mu_mat_bi_ortho(N_int, psi_det(1,1,i), hmono, htwoe, htot)
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call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call diag_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot)
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! print*,hthree,hnewthree
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! print*,htot,hnewtot,dabs(hnewtot-htot)
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accu_d += dabs(htot-hnewtot)
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if(dabs(htot-hnewtot).gt.1.d-8)then
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print*,i
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print*,htot,hnewtot,dabs(htot-hnewtot)
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endif
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! do j = 319,319
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do j = 1,N_det
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do j = 1,N_det
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if(i==j)cycle
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integer :: degree
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call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
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! if(degree .ne. 1)cycle
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call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
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! if(dabs(hthree).gt.1.d-15)then
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if(dabs(htot).gt.1.d-15)then
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if(dabs(htot).gt.1.d-15)then
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! if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
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i_count += 1.D0
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i_count += 1.D0
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accu += dabs(htot-hnewtot)
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accu += dabs(htot-hnewtot)
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! if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then
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if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
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print*,j,i,degree
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call debug_det(psi_det(1,1,i),N_int)
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call debug_det(psi_det(1,1,j),N_int)
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print*,htot,hnewtot,dabs(htot-hnewtot)
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! print*,hthree,hnewthree,dabs(hthree-hnewthree)
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stop
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endif
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! print*,htot,hnewtot,dabs(htot-hnewtot)
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endif
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endif
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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_d = ',accu_d/N_det
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print*,'accu = ',accu/i_count
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print*,'accu = ',accu/i_count
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end
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end
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