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https://github.com/LCPQ/quantum_package
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removed ungodly hack
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@ -26,6 +26,7 @@ END_PROVIDER
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end do
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end if
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end if
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print *, pt2_N_teeth
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END_PROVIDER
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END_PROVIDER
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@ -38,12 +38,12 @@ subroutine run_dressing(N_st,energy)
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print *, ''
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print *, ''
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E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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!print *, "DELTA IJ", delta_ij(1,1,1)
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!print *, "DELTA IJ", delta_ij(1,1,1)
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if(.true.) dummy = delta_ij_tmp(1,1,1)
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!if(.true.) provide delta_ij_tmp
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if(.true.) call delta_ij_done()
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if(.true.) call delta_ij_done()
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do i=1,N_st
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do i=1,N_st
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if(.true.) call write_double(6,ci_energy_dressed(i),"Energy")
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if(.true.) call write_double(6,ci_energy_dressed(i),"Energy")
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enddo
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enddo
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if(.true.) call diagonalize_ci_dressed
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call diagonalize_ci_dressed
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E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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delta_E = (E_new - E_old)/dble(N_states)
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delta_E = (E_new - E_old)/dble(N_states)
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@ -89,8 +89,8 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
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!if(N_det_delta_ij /= N_det) return
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!if(N_det_delta_ij /= N_det) return
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cnt += 1
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!cnt += 1
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if(mod(cnt,2) == 0) return
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!if(mod(cnt,2) == 0) return
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if(.true.) then
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if(.true.) then
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allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij))
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allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij))
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@ -98,13 +98,6 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
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delta_ij_tmp = 0d0
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delta_ij_tmp = 0d0
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E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
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E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
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!threshold_selectors = 1.d0
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!:threshold_generators = 1d0
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! if(errr /= 0d0) then
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! errr = errr / 2d0
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! else
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! errr = 1d-4
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! end if
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relative_error = 1.d-5
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relative_error = 1.d-5
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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