mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
62 lines
1.8 KiB
Fortran
62 lines
1.8 KiB
Fortran
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program full_ci
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use bitmasks
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implicit none
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integer :: i,k
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integer :: tab(0:100)
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integer :: tab_ab(2,0:100)
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integer :: degree, degree_max, degree_max_ab
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double precision :: av_deg, av_deg_ab, norm(0:2,0:100)
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if (N_int > 1) then
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stop 'Works only for N_int=1'
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endif
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tab = 0
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tab_ab = 0
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degree_max = -1
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degree_max_ab = -1
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av_deg = 0.d0
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av_deg_ab = 0.d0
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norm = 0.d0
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do i=1,N_det
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call get_excitation_degree(psi_det_sorted(1,1,1), psi_det_sorted(1,1,i), degree, N_int)
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tab(degree) += 1
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degree_max = max(degree_max,degree)
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av_deg += dble(degree)
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norm(0,degree) += psi_coef_sorted(i,1)*psi_coef_sorted(i,1)
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enddo
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av_deg = av_deg/dble(N_det)
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do i=1,n_det_alpha_unique
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degree = popcnt(xor( psi_det_sorted(1,1,1), psi_det_alpha_unique(1,i)) )/2
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degree_max_ab = max(degree_max_ab,degree)
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av_deg_ab += dble(degree)
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tab_ab(1,degree) += 1
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norm(1,degree) += det_alpha_norm(i)
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enddo
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do i=1,n_det_beta_unique
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degree = popcnt(xor( psi_det_sorted(1,2,1), psi_det_beta_unique(1,i)) )/2
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degree_max_ab = max(degree_max_ab,degree)
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av_deg_ab += dble(degree)
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tab_ab(2,degree) += 1
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norm(2,degree) += det_beta_norm(i)
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enddo
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av_deg_ab = av_deg_ab/dble(n_det_alpha_unique+n_det_beta_unique)
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print *, ''
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print *, 'Exc Det_a x Det_b Norm'
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do i=0,degree_max
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print '(I2,2X,I5,2X,G16.8)', i, tab(i), norm(0,i)
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enddo
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print *, ''
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print *, 'Exc Det_a Norm Det_b Norm'
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do i=0,degree_max_ab
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print '(I2,2(2X,I5,2X,G16.8))', i, tab_ab(1,i), norm(1,i), tab_ab(2,i), norm(2,i)
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enddo
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print *, ''
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print *, 'Average excitation degree :', av_deg
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print *, 'Average excitation degree (spin) :', av_deg_ab
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end
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