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minor modifs
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@ -151,7 +151,7 @@ subroutine routine_example_psi_det
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print*,'Determinant connected'
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call debug_det(psi_det(1,1,idx(i)),N_int)
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print*,'excitation degree = ',degree_list(i)
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call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int)
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call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),N_int,hij)
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do j = 1, N_states
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i_H_psi(j) += hij * psi_coef(idx(i),j)
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enddo
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@ -14,7 +14,7 @@ program print_wf
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! this has to be done in order to be sure that N_det, psi_det and
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! psi_coef are the wave function stored in the |EZFIO| directory.
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! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
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read_wf = .True.
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touch read_wf
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call routine
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@ -45,15 +45,15 @@ subroutine routine
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do i = 1, min(N_det_print_wf,N_det)
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print*,''
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print*,'i = ',i
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call debug_det(psi_det(1,1,i),N_int)
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int)
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call debug_det(psi_det_sorted(1,1,i),N_int)
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call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int)
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print*,'degree = ',degree
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if(degree == 0)then
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print*,'Reference determinant '
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
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call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,h00)
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else if(degree .le. 2)then
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
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call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
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call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,hii)
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call i_H_j(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij)
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delta_e = hii - h00
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coef_1 = hij/(h00-hii)
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if(hij.ne.0.d0)then
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@ -65,25 +65,25 @@ subroutine routine
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else
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coef_2_2 = 0.d0
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endif
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call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
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call get_excitation(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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print*,'phase = ',phase
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if(degree == 1)then
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print*,'s1',s1
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print*,'h1,p1 = ',h1,p1
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if(s1 == 1)then
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norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
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norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
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norm_mono_a += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
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norm_mono_a_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
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norm_mono_a_pert += dabs(coef_1)
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norm_mono_a_pert_2 += dabs(coef_1)**2
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else
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norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
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norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
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norm_mono_b += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
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norm_mono_b_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
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norm_mono_b_pert += dabs(coef_1)
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norm_mono_b_pert_2 += dabs(coef_1)**2
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endif
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double precision :: hmono,hdouble
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call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble,phase)
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call i_H_j_verbose(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij,hmono,hdouble,phase)
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print*,'hmono = ',hmono
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print*,'hdouble = ',hdouble
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print*,'hmono+hdouble = ',hmono+hdouble
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@ -99,9 +99,9 @@ subroutine routine
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print*,'Delta E = ',h00-hii
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print*,'coef pert (1) = ',coef_1
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print*,'coef 2x2 = ',coef_2_2
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print*,'Delta E_corr = ',psi_coef(i,1)/psi_coef(1,1) * hij
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print*,'Delta E_corr = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1) * hij
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endif
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print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
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print*,'amplitude = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1)
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enddo
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