mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:43:49 +01:00
127 lines
4.2 KiB
Fortran
127 lines
4.2 KiB
Fortran
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
|
|
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*,'<Ref| H |D_I> = ',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
|