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quantum_package/plugins/FOBOCI/new_new_approach.irp.f

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4.4 KiB
Fortran
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2016-03-11 23:27:39 +01:00
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