mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
219 lines
5.5 KiB
Fortran
219 lines
5.5 KiB
Fortran
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subroutine create_restart_and_1h(i_hole)
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implicit none
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use bitmasks
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integer, intent(in) :: i_hole
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,i_part_act,ispin,k,l,i_ok
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integer :: n_new_det
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integer(bit_kind), allocatable :: new_det(:,:,:)
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integer(bit_kind), allocatable :: old_psi_det(:,:,:)
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allocate (old_psi_det(N_int,2,n_det))
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do i = 1, N_det
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do j = 1, N_int
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old_psi_det(j,1,i) = psi_det(j,1,i)
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old_psi_det(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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n_new_det = 0
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do j = 1, n_act_orb
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i_part_act = list_act(j) ! index of the particle in the active space
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do i = 1, N_det
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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enddo
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enddo
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enddo
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integer :: N_det_old
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N_det_old = N_det
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N_det += n_new_det
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allocate (new_det(N_int,2,n_new_det))
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if (psi_det_size < N_det) then
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psi_det_size = N_det
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TOUCH psi_det_size
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endif
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do i = 1, N_det_old
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do k = 1, N_int
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psi_det(k,1,i) = old_psi_det(k,1,i)
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psi_det(k,2,i) = old_psi_det(k,2,i)
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enddo
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enddo
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n_new_det = 0
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do j = 1, n_act_orb
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i_part_act = list_act(j) ! index of the particle in the active space
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do i = 1, N_det_old
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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do k = 1, N_int
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psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1)
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psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2)
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enddo
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psi_coef(n_det_old+n_new_det,:) = 0.d0
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enddo
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enddo
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enddo
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SOFT_TOUCH N_det psi_det psi_coef
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logical :: found_duplicates
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call remove_duplicates_in_psi_det(found_duplicates)
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end
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subroutine create_restart_and_1p(i_particle)
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implicit none
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integer, intent(in) :: i_particle
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use bitmasks
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,i_hole_act,ispin,k,l,i_ok
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integer :: n_new_det
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integer(bit_kind), allocatable :: new_det(:,:,:)
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integer(bit_kind), allocatable :: old_psi_det(:,:,:)
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allocate (old_psi_det(N_int,2,n_det))
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do i = 1, N_det
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do j = 1, N_int
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old_psi_det(j,1,i) = psi_det(j,1,i)
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old_psi_det(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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n_new_det = 0
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do j = 1, n_act_orb
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i_hole_act = list_act(j) ! index of the particle in the active space
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do i = 1, N_det
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole_act,i_particle,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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enddo
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enddo
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enddo
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integer :: N_det_old
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N_det_old = N_det
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N_det += n_new_det
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allocate (new_det(N_int,2,n_new_det))
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if (psi_det_size < N_det) then
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psi_det_size = N_det
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TOUCH psi_det_size
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endif
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do i = 1, N_det_old
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do k = 1, N_int
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psi_det(k,1,i) = old_psi_det(k,1,i)
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psi_det(k,2,i) = old_psi_det(k,2,i)
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enddo
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enddo
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n_new_det = 0
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do j = 1, n_act_orb
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i_hole_act = list_act(j) ! index of the particle in the active space
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do i = 1, N_det_old
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole_act,i_particle,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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do k = 1, N_int
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psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1)
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psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2)
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enddo
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psi_coef(n_det_old+n_new_det,:) = 0.d0
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enddo
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enddo
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enddo
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SOFT_TOUCH N_det psi_det psi_coef
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logical :: found_duplicates
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call remove_duplicates_in_psi_det(found_duplicates)
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end
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subroutine create_restart_1h_1p(i_hole,i_part)
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implicit none
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use bitmasks
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integer, intent(in) :: i_hole
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integer, intent(in) :: i_part
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integer :: i,j,i_part_act,ispin,k,l,i_ok
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: n_new_det
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integer(bit_kind), allocatable :: new_det(:,:,:)
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integer(bit_kind), allocatable :: old_psi_det(:,:,:)
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allocate (old_psi_det(N_int,2,n_det))
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do i = 1, N_det
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do j = 1, N_int
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old_psi_det(j,1,i) = psi_det(j,1,i)
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old_psi_det(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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n_new_det = 0
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i_part_act = i_part ! index of the particle in the active space
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do i = 1, N_det
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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enddo
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enddo
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integer :: N_det_old
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N_det_old = N_det
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N_det += n_new_det
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allocate (new_det(N_int,2,n_new_det))
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if (psi_det_size < N_det) then
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psi_det_size = N_det
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TOUCH psi_det_size
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endif
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do i = 1, N_det_old
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do k = 1, N_int
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psi_det(k,1,i) = old_psi_det(k,1,i)
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psi_det(k,2,i) = old_psi_det(k,2,i)
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enddo
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enddo
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n_new_det = 0
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i_part_act = i_part ! index of the particle in the active space
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do i = 1, N_det_old
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do ispin = 1,2
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do k = 1, N_int
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key_tmp(k,1) = psi_det(k,1,i)
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key_tmp(k,2) = psi_det(k,2,i)
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enddo
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call do_mono_excitation(key_tmp,i_hole,i_part_act,ispin,i_ok)
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if(i_ok .ne. 1)cycle
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n_new_det +=1
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do k = 1, N_int
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psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1)
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psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2)
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enddo
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psi_coef(n_det_old+n_new_det,:) = 0.d0
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enddo
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enddo
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SOFT_TOUCH N_det psi_det psi_coef
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logical :: found_duplicates
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call remove_duplicates_in_psi_det(found_duplicates)
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end
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