mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
133 lines
4.4 KiB
Fortran
133 lines
4.4 KiB
Fortran
program test_new_new
|
|
implicit none
|
|
read_wf = .True.
|
|
touch read_wf
|
|
call test
|
|
end
|
|
|
|
|
|
subroutine test
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
call diagonalize_CI
|
|
call set_generators_to_psi_det
|
|
print*,'Initial coefficients'
|
|
do i = 1, N_det
|
|
print*,''
|
|
call debug_det(psi_det(1,1,i),N_int)
|
|
print*,'psi_coef = ',psi_coef(i,1)
|
|
print*,''
|
|
enddo
|
|
double precision, allocatable :: dressing_matrix(:,:)
|
|
double precision :: hij
|
|
double precision :: phase
|
|
integer :: n_h,n_p,number_of_holes,number_of_particles
|
|
integer :: exc(0:2,2,2)
|
|
integer :: degree
|
|
integer :: h1,h2,p1,p2,s1,s2
|
|
allocate(dressing_matrix(N_det_generators,N_det_generators))
|
|
do i = 1, N_det_generators
|
|
do j = 1, N_det_generators
|
|
call i_h_j(psi_det_generators(1,1,i),psi_det_generators(1,1,j),N_int,hij)
|
|
dressing_matrix(i,j) = hij
|
|
enddo
|
|
enddo
|
|
href = dressing_matrix(1,1)
|
|
print*,'Diagonal part of the dressing'
|
|
do i = 1, N_det_generators
|
|
print*,'delta e = ',dressing_matrix(i,i) - href
|
|
enddo
|
|
call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
|
|
double precision :: href
|
|
print*,''
|
|
! One considers that the following excitation classes are not repeatable on the 1h and 1p determinants :
|
|
! + 1h1p spin flip
|
|
! + 2h1p
|
|
! + 1h2p
|
|
! But the 2h2p are correctly taken into account
|
|
!dressing_matrix(1,1) += total_corr_e_1h2p + total_corr_e_2h1p + total_corr_e_1h1p_spin_flip
|
|
!do i = 1, N_det_generators
|
|
! dressing_matrix(i,i) += total_corr_e_2h2p
|
|
! n_h = number_of_holes(psi_det(1,1,i))
|
|
! n_p = number_of_particles(psi_det(1,1,i))
|
|
! if(n_h == 1 .and. n_p ==0)then
|
|
!
|
|
! call get_excitation(ref_bitmask,psi_det_generators(1,1,i),exc,degree,phase,N_int)
|
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
! print*,''
|
|
! print*,' 1h det '
|
|
! print*,''
|
|
! call debug_det(psi_det_generators(1,1,i),N_int)
|
|
! print*,'h1,p1 = ',h1,p1
|
|
! print*,'total_corr_e_2h2p ',total_corr_e_2h2p
|
|
! print*,'corr_energy_2h2p_per_orb_ab(h1)',corr_energy_2h2p_per_orb_ab(h1)
|
|
! print*,'corr_energy_2h2p_per_orb_bb(h1)',corr_energy_2h2p_per_orb_bb(h1)
|
|
! dressing_matrix(i,i) += -corr_energy_2h2p_per_orb_ab(h1) - corr_energy_2h2p_per_orb_bb(h1)
|
|
! dressing_matrix(1,1) += -corr_energy_2h1p_per_orb_aa(h1) - corr_energy_2h1p_per_orb_ab(h1) -corr_energy_2h1p_per_orb_bb(h1) &
|
|
! -corr_energy_1h1p_spin_flip_per_orb(h1)
|
|
! endif
|
|
! if(n_h == 0 .and. n_p ==1)then
|
|
! call get_excitation(ref_bitmask,psi_det_generators(1,1,i),exc,degree,phase,N_int)
|
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
! print*,''
|
|
! print*,' 1p det '
|
|
! print*,''
|
|
! call debug_det(psi_det_generators(1,1,i),N_int)
|
|
! print*,'h1,p1 = ',h1,p1
|
|
! print*,'total_corr_e_2h2p ',total_corr_e_2h2p
|
|
! print*,'corr_energy_2h2p_per_orb_ab(p1)',corr_energy_2h2p_per_orb_ab(p1)
|
|
! print*,'corr_energy_2h2p_per_orb_aa(p1)',corr_energy_2h2p_per_orb_aa(p1)
|
|
! dressing_matrix(i,i) += -corr_energy_2h2p_per_orb_ab(p1) - corr_energy_2h2p_per_orb_aa(p1)
|
|
! dressing_matrix(1,1) += -corr_energy_1h2p_per_orb_aa(p1) - corr_energy_1h2p_per_orb_ab(p1) -corr_energy_1h2p_per_orb_bb(p1)
|
|
! endif
|
|
!enddo
|
|
!href = dressing_matrix(1,1)
|
|
!print*,'Diagonal part of the dressing'
|
|
!do i = 1, N_det_generators
|
|
! print*,'delta e = ',dressing_matrix(i,i) - href
|
|
!enddo
|
|
call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
|
|
print*,'After dressing matrix'
|
|
print*,''
|
|
print*,''
|
|
do i = 1, N_det
|
|
print*,'psi_coef = ',psi_coef(i,1)
|
|
enddo
|
|
!print*,''
|
|
!print*,''
|
|
!print*,'Canceling the dressing part of the interaction between 1h and 1p'
|
|
!do i = 2, N_det_generators
|
|
! do j = i+1, N_det_generators
|
|
! call i_h_j(psi_det_generators(1,1,i),psi_det_generators(1,1,j),N_int,hij)
|
|
! dressing_matrix(i,j) = hij
|
|
! dressing_matrix(j,i) = hij
|
|
! enddo
|
|
!enddo
|
|
!call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
|
|
!print*,''
|
|
!print*,''
|
|
!do i = 1, N_det
|
|
! print*,'psi_coef = ',psi_coef(i,1)
|
|
!enddo
|
|
!print*,''
|
|
!print*,''
|
|
!print*,'Canceling the interaction between 1h and 1p'
|
|
|
|
!print*,''
|
|
!print*,''
|
|
!do i = 2, N_det_generators
|
|
! do j = i+1, N_det_generators
|
|
! dressing_matrix(i,j) = 0.d0
|
|
! dressing_matrix(j,i) = 0.d0
|
|
! enddo
|
|
!enddo
|
|
!call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
|
|
!do i = 1, N_det
|
|
! print*,'psi_coef = ',psi_coef(i,1)
|
|
!enddo
|
|
call save_natural_mos
|
|
deallocate(dressing_matrix)
|
|
|
|
|
|
end
|