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https://github.com/LCPQ/quantum_package
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617 lines
17 KiB
Fortran
617 lines
17 KiB
Fortran
subroutine set_intermediate_normalization_lmct_old(norm,i_hole)
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implicit none
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integer, intent(in) :: i_hole
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double precision, intent(out) :: norm(N_states)
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integer :: i,j,degree,index_ref_generators_restart,k
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integer:: number_of_holes,n_h, number_of_particles,n_p
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integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:)
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integer, allocatable :: index_one_p(:)
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integer :: n_one_hole,n_one_hole_one_p,n_two_hole_one_p,n_two_hole,n_one_p
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logical :: is_the_hole_in_det
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double precision :: inv_coef_ref_generators_restart(N_states),hij,hii,accu
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integer :: index_good_hole(1000)
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integer :: n_good_hole
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logical,allocatable :: is_a_ref_det(:)
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allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det))
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n_one_hole = 0
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n_one_hole_one_p = 0
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n_two_hole_one_p = 0
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n_two_hole = 0
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n_one_p = 0
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n_good_hole = 0
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! Find the one holes and one hole one particle
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is_a_ref_det = .False.
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do i = 1, N_det
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! Find the reference determinant for intermediate normalization
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call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int)
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if(degree == 0)then
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index_ref_generators_restart = i
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do k = 1, N_states
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inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k)
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enddo
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! cycle
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endif
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! Find all the determinants present in the reference wave function
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do j = 1, N_det_generators_restart
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call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int)
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if(degree == 0)then
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is_a_ref_det(i) = .True.
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exit
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endif
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enddo
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if(is_a_ref_det(i))cycle
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if(n_h == 1 .and. n_p == 0)then
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if(is_the_hole_in_det(psi_det(1,1,i),1,i_hole).or.is_the_hole_in_det(psi_det(1,1,i),2,i_hole))then
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n_good_hole +=1
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index_good_hole(n_good_hole) = i
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else
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do k = 1, N_states
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psi_coef(i,k) = 0.d0
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enddo
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endif
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else
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do k = 1, N_states
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psi_coef(i,k) = 0.d0
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enddo
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endif
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enddo
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!do k = 1, N_det
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! call debug_det(psi_det(1,1,k),N_int)
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! print*,'k,coef = ',k,psi_coef(k,1)/psi_coef(index_ref_generators_restart,1)
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!enddo
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print*,''
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print*,'n_good_hole = ',n_good_hole
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do k = 1,N_states
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print*,'state ',k
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do i = 1, n_good_hole
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print*,'psi_coef(index_good_hole) = ',psi_coef(index_good_hole(i),k)/psi_coef(index_ref_generators_restart,k)
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enddo
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print*,''
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enddo
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norm = 0.d0
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! Set the wave function to the intermediate normalization
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do k = 1, N_states
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do i = 1, N_det
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psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k)
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enddo
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enddo
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do k = 1,N_states
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print*,'state ',k
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do i = 1, N_det
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!! print*,'psi_coef(i_ref) = ',psi_coef(i,1)
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if (is_a_ref_det(i))then
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print*,'i,psi_coef_ref = ',psi_coef(i,k)
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cycle
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endif
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norm(k) += psi_coef(i,k) * psi_coef(i,k)
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enddo
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print*,'norm = ',norm(k)
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enddo
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deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det)
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soft_touch psi_coef
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end
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subroutine set_intermediate_normalization_mlct_old(norm,i_particl)
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implicit none
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integer, intent(in) :: i_particl
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double precision, intent(out) :: norm(N_states)
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integer :: i,j,degree,index_ref_generators_restart,k
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integer:: number_of_holes,n_h, number_of_particles,n_p
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integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:)
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integer, allocatable :: index_one_p(:),index_one_hole_two_p(:)
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integer :: n_one_hole,n_one_hole_one_p,n_two_hole_one_p,n_two_hole,n_one_p,n_one_hole_two_p
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logical :: is_the_particl_in_det
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double precision :: inv_coef_ref_generators_restart(N_states)
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integer :: exc(0:2,2,2)
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double precision :: phase,hij,hii,accu
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integer :: h1,p1,h2,p2,s1,s2
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integer :: index_good_particl(1000)
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integer :: n_good_particl
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logical,allocatable :: is_a_ref_det(:)
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integer :: i_count
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allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det))
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allocate(index_one_hole_two_p(n_det))
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n_one_hole = 0
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n_one_hole_one_p = 0
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n_two_hole_one_p = 0
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n_two_hole = 0
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n_one_p = 0
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n_one_hole_two_p = 0
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n_good_particl = 0
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! Find the one holes and one hole one particle
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i_count = 0
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is_a_ref_det = .False.
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do i = 1, N_det
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call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int)
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if(degree == 0)then
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index_ref_generators_restart = i
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do k = 1, N_states
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inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k)
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enddo
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! cycle
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endif
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! Find all the determinants present in the reference wave function
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do j = 1, N_det_generators_restart
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call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int)
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if(degree == 0)then
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is_a_ref_det(i) = .True.
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exit
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endif
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enddo
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if(is_a_ref_det(i))cycle
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n_h = number_of_holes(psi_det(1,1,i))
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n_p = number_of_particles(psi_det(1,1,i))
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if(n_h == 0 .and. n_p == 1)then ! 1p
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if(is_the_particl_in_det(psi_det(1,1,i),1,i_particl).or.is_the_particl_in_det(psi_det(1,1,i),2,i_particl))then
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n_good_particl += 1
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index_good_particl(n_good_particl) = i
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else
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do k = 1, N_states
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psi_coef(i,k) = 0.d0
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enddo
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endif
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else
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do k = 1, N_states
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psi_coef(i,k) = 0.d0
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enddo
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endif
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enddo
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norm = 0.d0
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print*,''
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print*,'n_good_particl = ',n_good_particl
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do k = 1, N_states
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print*,'state ',k
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do i = 1, n_good_particl
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print*,'psi_coef(index_good_particl,1) = ',psi_coef(index_good_particl(i),k)/psi_coef(index_ref_generators_restart,k)
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enddo
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print*,''
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enddo
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! Set the wave function to the intermediate normalization
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do k = 1, N_states
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do i = 1, N_det
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psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k)
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enddo
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enddo
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do k = 1, N_states
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print*,'state ',k
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do i = 1, N_det
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!! print*,'i = ',i, psi_coef(i,1)
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if (is_a_ref_det(i))then
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print*,'i,psi_coef_ref = ',psi_coef(i,k)
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cycle
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endif
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norm(k) += psi_coef(i,k) * psi_coef(i,k)
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enddo
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print*,'norm = ',norm
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enddo
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soft_touch psi_coef
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deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det)
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end
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subroutine update_density_matrix_osoci
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implicit none
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BEGIN_DOC
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! one_body_dm_mo_alpha_osoci += Delta rho alpha
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! one_body_dm_mo_beta_osoci += Delta rho beta
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END_DOC
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integer :: i,j
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integer :: iorb,jorb
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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one_body_dm_mo_alpha_osoci(i,j) = one_body_dm_mo_alpha_osoci(i,j) + (one_body_dm_mo_alpha(i,j) - one_body_dm_mo_alpha_generators_restart(i,j))
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one_body_dm_mo_beta_osoci(i,j) = one_body_dm_mo_beta_osoci(i,j) + (one_body_dm_mo_beta(i,j) - one_body_dm_mo_beta_generators_restart(i,j))
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enddo
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enddo
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end
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subroutine initialize_density_matrix_osoci
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implicit none
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one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart
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one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart
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end
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subroutine rescale_density_matrix_osoci(norm)
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implicit none
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double precision, intent(in) :: norm(N_states)
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integer :: i,j
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double precision :: norm_tmp
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norm_tmp = 0.d0
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do i = 1, N_states
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norm_tmp += norm(i)
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enddo
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print*,'norm = ',norm_tmp
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do i = 1, mo_tot_num
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do j = 1,mo_tot_num
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one_body_dm_mo_alpha_osoci(i,j) = one_body_dm_mo_alpha_osoci(i,j) * norm_tmp
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one_body_dm_mo_beta_osoci(j,i) = one_body_dm_mo_beta_osoci(j,i) * norm_tmp
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enddo
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enddo
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end
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subroutine save_osoci_natural_mos
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implicit none
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BEGIN_DOC
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! Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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END_DOC
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character*(64) :: label
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double precision, allocatable :: tmp(:,:),tmp_bis(:,:)
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integer, allocatable :: occ(:,:)
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integer :: n_occ_alpha,i,i_core,j_core,iorb,jorb,j,i_inact,j_inact,i_virt,j_virt
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allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
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allocate(tmp_bis(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
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allocate (occ(N_int*bit_kind_size,2))
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! Negation to have the occupied MOs first after the diagonalization
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tmp_bis = -one_body_dm_mo_alpha_osoci - one_body_dm_mo_beta_osoci
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! Set to Zero the core-inact-act-virt part
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do i = 1, n_core_orb
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i_core = list_core(i)
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tmp_bis(i_core,i_core) = -10.d0
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do j = i+1, n_core_orb
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j_core = list_core(j)
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tmp_bis(i_core,j_core) = 0.d0
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tmp_bis(j_core,i_core) = 0.d0
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enddo
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do j = 1, n_inact_orb
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iorb = list_inact(j)
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tmp_bis(i_core,iorb) = 0.d0
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tmp_bis(iorb,i_core) = 0.d0
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enddo
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do j = 1, n_act_orb
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iorb = list_act(j)
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tmp_bis(i_core,iorb) = 0.d0
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tmp_bis(iorb,i_core) = 0.d0
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enddo
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do j = 1, n_virt_orb
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iorb = list_virt(j)
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tmp_bis(i_core,iorb) = 0.d0
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tmp_bis(iorb,i_core) = 0.d0
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enddo
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enddo
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do i = 1, n_core_orb
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print*,'dm core = ',list_core(i),tmp_bis(list_core(i),list_core(i))
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enddo
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! Set to Zero the inact-inact part to avoid arbitrary rotations
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do i = 1, n_inact_orb
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i_inact = list_inact(i)
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do j = i+1, n_inact_orb
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j_inact = list_inact(j)
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tmp_bis(i_inact,j_inact) = 0.d0
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tmp_bis(j_inact,i_inact) = 0.d0
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enddo
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enddo
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! Set to Zero the inact-virt part to avoid arbitrary rotations
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do i = 1, n_inact_orb
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i_inact = list_inact(i)
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do j = 1, n_virt_orb
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j_virt = list_virt(j)
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tmp_bis(i_inact,j_virt) = 0.d0
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tmp_bis(j_virt,i_inact) = 0.d0
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enddo
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enddo
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! Set to Zero the virt-virt part to avoid arbitrary rotations
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do i = 1, n_virt_orb
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i_virt = list_virt(i)
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do j = i+1, n_virt_orb
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j_virt = list_virt(j)
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tmp_bis(i_virt,j_virt) = 0.d0
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tmp_bis(j_virt,i_virt) = 0.d0
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enddo
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enddo
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double precision :: accu
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! Set to Zero the act-act part to avoid arbitrary rotations
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do i = 1,n_act_orb
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iorb = list_act(i)
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do j = i+1,n_act_orb
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jorb = list_act(j)
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tmp_bis(iorb,jorb) = 0.d0
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tmp_bis(jorb,iorb) = 0.d0
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enddo
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enddo
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tmp = tmp_bis
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!! Symetrization act-virt
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do j = 1, n_virt_orb
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j_virt= list_virt(j)
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accu = 0.d0
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do i = 1, n_act_orb
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jorb = list_act(i)
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accu += dabs(tmp_bis(j_virt,jorb))
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enddo
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do i = 1, n_act_orb
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iorb = list_act(i)
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tmp(j_virt,iorb) = dsign(accu/dble(n_act_orb),tmp_bis(j_virt,iorb))
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tmp(iorb,j_virt) = dsign(accu/dble(n_act_orb),tmp_bis(j_virt,iorb))
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enddo
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enddo
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!! Symetrization act-inact
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!do j = 1, n_inact_orb
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! j_inact = list_inact(j)
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! accu = 0.d0
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! do i = 1, n_act_orb
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! jorb = list_act(i)
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! accu += dabs(tmp_bis(j_inact,jorb))
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! enddo
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! do i = 1, n_act_orb
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! iorb = list_act(i)
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! tmp(j_inact,iorb) = dsign(accu/dble(n_act_orb),tmp_bis(j_inact,iorb))
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! tmp(iorb,j_inact) = dsign(accu/dble(n_act_orb),tmp_bis(j_inact,iorb))
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! enddo
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!enddo
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!!! Symetrization act-act
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!!accu = 0.d0
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!!do i = 1, n_act_orb
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!! iorb = list_act(i)
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!! accu += tmp_bis(iorb,iorb)
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!!enddo
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!!do i = 1, n_act_orb
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!! iorb = list_act(i)
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!! tmp(iorb,iorb) = accu/dble(n_act_orb)
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!!enddo
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call bitstring_to_list(reunion_of_bitmask(1,1), occ(1,1), n_occ_alpha, N_int)
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double precision :: maxvaldm,imax,jmax
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maxvaldm = 0.d0
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imax = 1
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jmax = 1
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print*,''
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print*,'Inactive-active Part of the One body DM'
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print*,''
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do i = 1,n_act_orb
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iorb = list_act(i)
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print*,''
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print*,'ACTIVE ORBITAL ',iorb
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
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print*,'INACTIVE '
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print*,'DM ',iorb,jorb,dabs(tmp(iorb,jorb))
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endif
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
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print*,'VIRT '
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print*,'DM ',iorb,jorb,dabs(tmp(iorb,jorb))
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endif
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enddo
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enddo
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do i = 1, mo_tot_num
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do j = i+1, mo_tot_num
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if(dabs(tmp(i,j)).le.threshold_fobo_dm)then
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tmp(i,j) = 0.d0
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tmp(j,i) = 0.d0
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endif
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enddo
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enddo
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label = "Natural"
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call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
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soft_touch mo_coef
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deallocate(tmp,occ)
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end
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subroutine set_osoci_natural_mos
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implicit none
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BEGIN_DOC
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! Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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END_DOC
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character*(64) :: label
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double precision, allocatable :: tmp(:,:),tmp_bis(:,:)
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integer, allocatable :: occ(:,:)
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integer :: n_occ_alpha,i,i_core,j_core,iorb,jorb,j,i_inact,j_inact,i_virt,j_virt
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allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
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allocate(tmp_bis(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
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allocate (occ(N_int*bit_kind_size,2))
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|
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! Negation to have the occupied MOs first after the diagonalization
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tmp_bis = -one_body_dm_mo_alpha_osoci - one_body_dm_mo_beta_osoci
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! Set to Zero the core-inact-act-virt part
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do i = 1, n_core_orb
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i_core = list_core(i)
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tmp_bis(i_core,i_core) = -10.d0
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do j = i+1, n_core_orb
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j_core = list_core(j)
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tmp_bis(i_core,j_core) = 0.d0
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tmp_bis(j_core,i_core) = 0.d0
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enddo
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do j = 1, n_inact_orb
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iorb = list_inact(j)
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tmp_bis(i_core,iorb) = 0.d0
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tmp_bis(iorb,i_core) = 0.d0
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enddo
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do j = 1, n_act_orb
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iorb = list_act(j)
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tmp_bis(i_core,iorb) = 0.d0
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tmp_bis(iorb,i_core) = 0.d0
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|
enddo
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|
do j = 1, n_virt_orb
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|
iorb = list_virt(j)
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|
tmp_bis(i_core,iorb) = 0.d0
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|
tmp_bis(iorb,i_core) = 0.d0
|
|
enddo
|
|
enddo
|
|
do i = 1, n_core_orb
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|
print*,'dm core = ',list_core(i),tmp_bis(list_core(i),list_core(i))
|
|
enddo
|
|
! Set to Zero the inact-inact part to avoid arbitrary rotations
|
|
do i = 1, n_inact_orb
|
|
i_inact = list_inact(i)
|
|
do j = i+1, n_inact_orb
|
|
j_inact = list_inact(j)
|
|
tmp_bis(i_inact,j_inact) = 0.d0
|
|
tmp_bis(j_inact,i_inact) = 0.d0
|
|
enddo
|
|
enddo
|
|
|
|
! Set to Zero the inact-virt part to avoid arbitrary rotations
|
|
do i = 1, n_inact_orb
|
|
i_inact = list_inact(i)
|
|
do j = 1, n_virt_orb
|
|
j_virt = list_virt(j)
|
|
tmp_bis(i_inact,j_virt) = 0.d0
|
|
tmp_bis(j_virt,i_inact) = 0.d0
|
|
enddo
|
|
enddo
|
|
|
|
! Set to Zero the virt-virt part to avoid arbitrary rotations
|
|
do i = 1, n_virt_orb
|
|
i_virt = list_virt(i)
|
|
do j = i+1, n_virt_orb
|
|
j_virt = list_virt(j)
|
|
tmp_bis(i_virt,j_virt) = 0.d0
|
|
tmp_bis(j_virt,i_virt) = 0.d0
|
|
enddo
|
|
enddo
|
|
|
|
double precision :: accu
|
|
! Set to Zero the act-act part to avoid arbitrary rotations
|
|
do i = 1,n_act_orb
|
|
iorb = list_act(i)
|
|
do j = i+1,n_act_orb
|
|
jorb = list_act(j)
|
|
tmp_bis(iorb,jorb) = 0.d0
|
|
tmp_bis(jorb,iorb) = 0.d0
|
|
enddo
|
|
enddo
|
|
|
|
tmp = tmp_bis
|
|
|
|
call bitstring_to_list(reunion_of_bitmask(1,1), occ(1,1), n_occ_alpha, N_int)
|
|
double precision :: maxvaldm,imax,jmax
|
|
maxvaldm = 0.d0
|
|
imax = 1
|
|
jmax = 1
|
|
print*,''
|
|
print*,'Inactive-active Part of the One body DM'
|
|
print*,''
|
|
do i = 1,n_act_orb
|
|
iorb = list_act(i)
|
|
print*,''
|
|
print*,'ACTIVE ORBITAL ',iorb
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
|
|
print*,'INACTIVE '
|
|
print*,'DM ',iorb,jorb,dabs(tmp(iorb,jorb))
|
|
endif
|
|
enddo
|
|
do j = 1, n_virt_orb
|
|
jorb = list_virt(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.threshold_singles)then
|
|
print*,'VIRT '
|
|
print*,'DM ',iorb,jorb,dabs(tmp(iorb,jorb))
|
|
endif
|
|
enddo
|
|
enddo
|
|
do i = 1, mo_tot_num
|
|
do j = i+1, mo_tot_num
|
|
if(dabs(tmp(i,j)).le.threshold_fobo_dm)then
|
|
tmp(i,j) = 0.d0
|
|
tmp(j,i) = 0.d0
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
label = "Natural"
|
|
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
|
soft_touch mo_coef
|
|
deallocate(tmp,occ)
|
|
|
|
|
|
end
|
|
|
|
subroutine check_symetry(i_hole,thr,test)
|
|
implicit none
|
|
integer, intent(in) :: i_hole
|
|
double precision, intent(in) :: thr
|
|
logical, intent(out) :: test
|
|
integer :: i,j,k,l
|
|
double precision :: accu
|
|
accu = 0.d0
|
|
do i = 1, n_act_orb
|
|
accu += dabs(mo_mono_elec_integral(i_hole,list_act(i)))
|
|
enddo
|
|
if(accu.gt.thr)then
|
|
test = .True.
|
|
else
|
|
test = .false.
|
|
endif
|
|
end
|
|
|
|
subroutine check_symetry_1h1p(i_hole,i_part,thr,test)
|
|
implicit none
|
|
integer, intent(in) :: i_hole,i_part
|
|
double precision, intent(in) :: thr
|
|
logical, intent(out) :: test
|
|
integer :: i,j,k,l
|
|
double precision :: accu
|
|
accu = dabs(mo_mono_elec_integral(i_hole,i_part))
|
|
if(accu.gt.thr)then
|
|
test = .True.
|
|
else
|
|
test = .false.
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine update_one_body_dm_mo
|
|
implicit none
|
|
integer :: i
|
|
double precision :: accu_tot,accu_sd
|
|
print*,'touched the one_body_dm_mo_beta'
|
|
one_body_dm_mo_alpha = one_body_dm_mo_alpha_osoci
|
|
one_body_dm_mo_beta = one_body_dm_mo_beta_osoci
|
|
touch one_body_dm_mo_alpha one_body_dm_mo_beta
|
|
accu_tot = 0.d0
|
|
accu_sd = 0.d0
|
|
do i = 1, mo_tot_num
|
|
accu_tot += one_body_dm_mo_alpha(i,i) + one_body_dm_mo_beta(i,i)
|
|
accu_sd += one_body_dm_mo_alpha(i,i) - one_body_dm_mo_beta(i,i)
|
|
enddo
|
|
print*,'accu_tot = ',accu_tot
|
|
print*,'accu_sdt = ',accu_sd
|
|
end
|
|
|
|
subroutine provide_properties
|
|
implicit none
|
|
integer :: i
|
|
double precision :: accu
|
|
if(.True.)then
|
|
accu= 0.d0
|
|
do i = 1, nucl_num
|
|
accu += mulliken_spin_densities(i)
|
|
print*,i,nucl_charge(i),mulliken_spin_densities(i)
|
|
enddo
|
|
print*,'Sum of Mulliken SD = ',accu
|
|
endif
|
|
end
|
|
|