mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
127 lines
3.9 KiB
Fortran
127 lines
3.9 KiB
Fortran
program printwf
|
||
implicit none
|
||
read_wf = .True.
|
||
touch read_wf
|
||
print*,'ref_bitmask_energy = ',ref_bitmask_energy
|
||
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_mo_bielec_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
|
||
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
|
||
integer :: number_of_holes,nh
|
||
integer :: number_of_particles,np
|
||
double precision :: accu_e_corr(0:2,0:2)
|
||
accu_e_corr = 0.d0
|
||
do i = 1, min(10000,N_det)
|
||
print*,''
|
||
print*,'i = ',i
|
||
call debug_det(psi_det(1,1,i),N_int)
|
||
nh = number_of_holes(psi_det(1,1,i))
|
||
np = number_of_particles(psi_det(1,1,i))
|
||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int)
|
||
print*,'degree = ',degree
|
||
if(degree == 0)then
|
||
print*,'Reference determinant '
|
||
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
|
||
else
|
||
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
|
||
call i_H_j(psi_det(1,1,1),psi_det(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
|
||
endif
|
||
call get_excitation(psi_det(1,1,1),psi_det(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(i,1)/psi_coef(1,1))
|
||
norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(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(i,1)/psi_coef(1,1))
|
||
norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
|
||
norm_mono_b_pert += dabs(coef_1)
|
||
norm_mono_b_pert_2 += dabs(coef_1)**2
|
||
endif
|
||
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
|
||
double precision :: hmono,hdouble
|
||
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
|
||
print*,'hmono = ',hmono
|
||
print*,'hdouble = ',hdouble
|
||
print*,'hmono+hdouble = ',hmono+hdouble
|
||
print*,'hij = ',hij
|
||
else
|
||
print*,'s1',s1
|
||
print*,'h1,p1 = ',h1,p1
|
||
print*,'s2',s2
|
||
print*,'h2,p2 = ',h2,p2
|
||
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||
endif
|
||
print*,'nh,np = ',nh,np
|
||
|
||
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(i,1)/psi_coef(1,1) * hij
|
||
if(nh<3.and.np<3)then
|
||
accu_e_corr(nh,np) += psi_coef(i,1)/psi_coef(1,1) * hij
|
||
endif
|
||
endif
|
||
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
|
||
|
||
enddo
|
||
|
||
|
||
print*,''
|
||
print*,''
|
||
do nh = 0, 2
|
||
do np = 0,2
|
||
print*, 'e_corr = ',nh,np,accu_e_corr(nh,np)
|
||
enddo
|
||
enddo
|
||
print*,''
|
||
print*,'L1 norm of mono alpha = ',norm_mono_a
|
||
print*,'L1 norm of mono beta = ',norm_mono_b
|
||
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
|