program print_wf implicit none BEGIN_DOC ! Print the ground state wave function stored in the |EZFIO| directory ! in the intermediate normalization. ! ! It also prints a lot of information regarding the excitation ! operators from the reference determinant ! and a first-order ! perturbative analysis of the wave function. ! ! If the wave function strongly deviates from the first-order analysis, ! something funny is going on :) END_DOC ! this has to be done in order to be sure that N_det, psi_det and ! psi_coef_sorted are the wave function stored in the |EZFIO| directory. read_wf = .True. touch read_wf call routine end subroutine routine implicit none integer :: i integer :: degree double precision :: hij,hii,coef_1,h00 integer :: exc(0:2,2,2) double precision :: phase integer :: h1,p1,h2,p2,s1,s2 double precision :: get_two_e_integral double precision :: norm_mono_a,norm_mono_b double precision :: norm_mono_a_2,norm_mono_b_2 double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2 double precision :: norm_mono_a_pert,norm_mono_b_pert,norm_double_1 double precision :: delta_e,coef_2_2 norm_mono_a = 0.d0 norm_mono_b = 0.d0 norm_mono_a_2 = 0.d0 norm_mono_b_2 = 0.d0 norm_mono_a_pert = 0.d0 norm_mono_b_pert = 0.d0 norm_mono_a_pert_2 = 0.d0 norm_mono_b_pert_2 = 0.d0 norm_double_1 = 0.d0 do i = 1, min(N_det_print_wf,N_det) print*,'' print*,'i = ',i print *,psi_det_sorted(1,1,i) call debug_det(psi_det_sorted(1,1,i),N_int) call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int) print*,'degree = ',degree if(degree == 0)then print*,'Reference determinant ' call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,h00) else if(degree .le. 2)then call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,hii) call i_H_j(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij) delta_e = hii - h00 coef_1 = hij/(h00-hii) if(hij.ne.0.d0)then if (delta_e > 0.d0) then coef_2_2 = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij * hij ))/ hij else coef_2_2 = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * hij * hij )) /hij endif else coef_2_2 = 0.d0 endif call get_excitation(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),exc,degree,phase,N_int) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) print*,'phase = ',phase if(degree == 1)then print*,'s1',s1 print*,'h1,p1 = ',h1,p1 if(s1 == 1)then norm_mono_a += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) norm_mono_a_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2 norm_mono_a_pert += dabs(coef_1) norm_mono_a_pert_2 += dabs(coef_1)**2 else norm_mono_b += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) norm_mono_b_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2 norm_mono_b_pert += dabs(coef_1) norm_mono_b_pert_2 += dabs(coef_1)**2 endif double precision :: hmono,hdouble call i_H_j_verbose(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij,hmono,hdouble,phase) print*,'hmono = ',hmono print*,'hdouble = ',hdouble print*,'hmono+hdouble = ',hmono+hdouble print*,'hij = ',hij else if(degree ==2)then print*,'s1',s1 print*,'h1,p1 = ',h1,p1 print*,'s2',s2 print*,'h2,p2 = ',h2,p2 norm_double_1 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) endif print*,' = ',hij print*,'Delta E = ',h00-hii print*,'coef pert (1) = ',coef_1 print*,'coef 2x2 = ',coef_2_2 print*,'Delta E_corr = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1) * hij endif print*,'amplitude = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1) enddo print*,'' print*,'L1 norm of mono alpha = ',norm_mono_a print*,'L1 norm of mono beta = ',norm_mono_b print*,'L1 norm of double exc = ',norm_double_1 print*, '---' print*,'L2 norm of mono alpha = ',norm_mono_a_2 print*,'L2 norm of mono beta = ',norm_mono_b_2 print*, '-- perturbative mono' print*,'' print*,'L1 norm of pert alpha = ',norm_mono_a_pert print*,'L1 norm of pert beta = ',norm_mono_b_pert print*,'L2 norm of pert alpha = ',norm_mono_a_pert_2 print*,'L2 norm of pert beta = ',norm_mono_b_pert_2 end