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minor modifs

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This commit is contained in:
Emmanuel Giner LCT 2019-10-21 17:32:38 +02:00
parent bfe52ed56f
commit 68fa6c332e
2 changed files with 15 additions and 15 deletions
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2
src/determinants/example.irp.f
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@ -151,7 +151,7 @@ subroutine routine_example_psi_det
print*,'Determinant connected' print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int) call debug_det(psi_det(1,1,idx(i)),N_int)
print*,'excitation degree = ',degree_list(i) print*,'excitation degree = ',degree_list(i)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int) call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),N_int,hij)
do j = 1, N_states do j = 1, N_states
i_H_psi(j) += hij * psi_coef(idx(i),j) i_H_psi(j) += hij * psi_coef(idx(i),j)
enddo enddo

28
src/tools/print_wf.irp.f
View File

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