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https://github.com/LCPQ/quantum_package
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368 lines
12 KiB
Fortran
368 lines
12 KiB
Fortran
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subroutine FOBOCI_lmct_mlct_old_thr
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use bitmasks
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implicit none
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integer :: i,j,k,l
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integer(bit_kind),allocatable :: unpaired_bitmask(:,:)
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integer, allocatable :: occ(:,:)
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integer :: n_occ_alpha, n_occ_beta
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double precision :: norm_tmp(N_states),norm_total(N_states)
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logical :: test_sym
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double precision :: thr,hij
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double precision, allocatable :: dressing_matrix(:,:)
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logical :: verbose,is_ok
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verbose = .True.
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thr = 1.d-12
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allocate(unpaired_bitmask(N_int,2))
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allocate (occ(N_int*bit_kind_size,2))
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do i = 1, N_int
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unpaired_bitmask(i,1) = unpaired_alpha_electrons(i)
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unpaired_bitmask(i,2) = unpaired_alpha_electrons(i)
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enddo
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norm_total = 0.d0
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call initialize_density_matrix_osoci
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call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int)
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print*,''
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print*,''
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print*,'mulliken spin population analysis'
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accu =0.d0
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do i = 1, nucl_num
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accu += mulliken_spin_densities(i)
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print*,i,nucl_charge(i),mulliken_spin_densities(i)
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enddo
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print*,''
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print*,''
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print*,'DOING FIRST LMCT !!'
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print*,'Threshold_lmct = ',threshold_lmct
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integer(bit_kind) , allocatable :: zero_bitmask(:,:)
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integer(bit_kind) , allocatable :: psi_singles(:,:,:)
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logical :: lmct
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double precision, allocatable :: psi_singles_coef(:,:)
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allocate( zero_bitmask(N_int,2) )
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do i = 1, n_inact_orb
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lmct = .True.
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integer :: i_hole_osoci
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i_hole_osoci = list_inact(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call check_symetry(i_hole_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_hole_osoci = ',i_hole_osoci
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call create_restart_and_1h(i_hole_osoci)
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call set_generators_to_psi_det
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print*,'Passed set generators'
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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call is_a_good_candidate(threshold_lmct,is_ok,verbose)
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print*,'is_ok = ',is_ok
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if(.not.is_ok)cycle
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allocate(dressing_matrix(N_det_generators,N_det_generators))
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dressing_matrix = 0.d0
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if(.not.do_it_perturbative)then
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do k = 1, N_det_generators
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do l = 1, N_det_generators
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call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl)
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dressing_matrix(k,l) = hkl
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enddo
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enddo
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hkl = dressing_matrix(1,1)
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do k = 1, N_det_generators
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dressing_matrix(k,k) = dressing_matrix(k,k) - hkl
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enddo
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print*,'Naked matrix'
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do k = 1, N_det_generators
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write(*,'(100(F12.5,X))')dressing_matrix(k,:)
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enddo
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! Do all the single excitations on top of the CAS and 1h determinants
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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call all_single
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! if(dressing_2h2p)then
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! call diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole_osoci,lmct)
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! endif
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! ! Change the mask of the holes and particles to perform all the
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! ! double excitations that starts from the active space in order
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! ! to introduce the Coulomb hole in the active space
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! ! These are the 1h2p excitations that have the i_hole_osoci hole in common
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! ! and the 2p if there is more than one electron in the active space
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! do k = 1, N_int
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! zero_bitmask(k,1) = 0_bit_kind
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! zero_bitmask(k,2) = 0_bit_kind
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! enddo
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! ! hole is possible only in the orbital i_hole_osoci
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! call set_bit_to_integer(i_hole_osoci,zero_bitmask(1,1),N_int)
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! call set_bit_to_integer(i_hole_osoci,zero_bitmask(1,2),N_int)
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! ! and in the active space
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! do k = 1, n_act_orb
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! call set_bit_to_integer(list_act(k),zero_bitmask(1,1),N_int)
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! call set_bit_to_integer(list_act(k),zero_bitmask(1,2),N_int)
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! enddo
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! call set_bitmask_hole_as_input(zero_bitmask)
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! call set_bitmask_particl_as_input(reunion_of_bitmask)
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! call all_1h2p
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! call diagonalize_CI_SC2
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! call provide_matrix_dressing(dressing_matrix,n_det_generators,psi_det_generators)
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! ! Change the mask of the holes and particles to perform all the
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! ! double excitations that from the orbital i_hole_osoci
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! do k = 1, N_int
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! zero_bitmask(k,1) = 0_bit_kind
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! zero_bitmask(k,2) = 0_bit_kind
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! enddo
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! ! hole is possible only in the orbital i_hole_osoci
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! call set_bit_to_integer(i_hole_osoci,zero_bitmask(1,1),N_int)
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! call set_bit_to_integer(i_hole_osoci,zero_bitmask(1,2),N_int)
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! call set_bitmask_hole_as_input(zero_bitmask)
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! call set_bitmask_particl_as_input(reunion_of_bitmask)
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! call set_psi_det_to_generators
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! call all_2h2p
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! call diagonalize_CI_SC2
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double precision :: hkl
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call provide_matrix_dressing(dressing_matrix,n_det_generators,psi_det_generators)
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hkl = dressing_matrix(1,1)
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do k = 1, N_det_generators
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dressing_matrix(k,k) = dressing_matrix(k,k) - hkl
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enddo
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print*,'Dressed matrix'
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do k = 1, N_det_generators
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write(*,'(100(F12.5,X))')dressing_matrix(k,:)
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enddo
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! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
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endif
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call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci)
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do k = 1, N_states
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print*,'norm_tmp = ',norm_tmp(k)
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norm_total(k) += norm_tmp(k)
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enddo
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call update_density_matrix_osoci
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deallocate(dressing_matrix)
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enddo
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if(.True.)then
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print*,''
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print*,'DOING THEN THE MLCT !!'
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print*,'Threshold_mlct = ',threshold_mlct
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lmct = .False.
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do i = 1, n_virt_orb
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integer :: i_particl_osoci
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i_particl_osoci = list_virt(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call check_symetry(i_particl_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_particl_osoci= ',i_particl_osoci
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! Initialize the bitmask to the restart ones
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call initialize_bitmask_to_restart_ones
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! Impose that only the hole i_hole_osoci can be done
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call modify_bitmasks_for_particl(i_particl_osoci)
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call print_generators_bitmasks_holes
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! Impose that only the active part can be reached
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call set_bitmask_hole_as_input(unpaired_bitmask)
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!! call all_single_h_core
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call create_restart_and_1p(i_particl_osoci)
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!! ! Update the generators
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call set_generators_to_psi_det
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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!! ! so all the mono excitation on the new generators
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call is_a_good_candidate(threshold_mlct,is_ok,verbose)
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print*,'is_ok = ',is_ok
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if(.not.is_ok)cycle
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allocate(dressing_matrix(N_det_generators,N_det_generators))
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if(.not.do_it_perturbative)then
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dressing_matrix = 0.d0
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do k = 1, N_det_generators
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do l = 1, N_det_generators
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call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl)
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dressing_matrix(k,l) = hkl
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enddo
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enddo
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! call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
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! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
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call all_single
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! if(dressing_2h2p)then
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! call diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_particl_osoci,lmct)
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! endif
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endif
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call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci)
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do k = 1, N_states
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print*,'norm_tmp = ',norm_tmp(k)
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norm_total(k) += norm_tmp(k)
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enddo
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call update_density_matrix_osoci
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deallocate(dressing_matrix)
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enddo
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endif
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print*,'norm_total = ',norm_total
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norm_total = norm_generators_restart
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norm_total = 1.d0/norm_total
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! call rescale_density_matrix_osoci(norm_total)
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double precision :: accu
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accu = 0.d0
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do i = 1, mo_tot_num
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accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i)
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enddo
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print*,'accu = ',accu
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end
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subroutine FOBOCI_mlct_old
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use bitmasks
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implicit none
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integer :: i,j,k,l
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integer(bit_kind),allocatable :: unpaired_bitmask(:,:)
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integer, allocatable :: occ(:,:)
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integer :: n_occ_alpha, n_occ_beta
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double precision :: norm_tmp,norm_total
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logical :: test_sym
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double precision :: thr
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logical :: verbose,is_ok
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verbose = .False.
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thr = 1.d-12
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allocate(unpaired_bitmask(N_int,2))
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allocate (occ(N_int*bit_kind_size,2))
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do i = 1, N_int
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unpaired_bitmask(i,1) = unpaired_alpha_electrons(i)
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unpaired_bitmask(i,2) = unpaired_alpha_electrons(i)
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enddo
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norm_total = 0.d0
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call initialize_density_matrix_osoci
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call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int)
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print*,''
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print*,''
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print*,''
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print*,'DOING FIRST MLCT !!'
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do i = 1, n_virt_orb
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integer :: i_particl_osoci
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i_particl_osoci = list_virt(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call check_symetry(i_particl_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_particl_osoci= ',i_particl_osoci
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! Initialize the bitmask to the restart ones
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call initialize_bitmask_to_restart_ones
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! Impose that only the hole i_hole_osoci can be done
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call modify_bitmasks_for_particl(i_particl_osoci)
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call print_generators_bitmasks_holes
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! Impose that only the active part can be reached
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call set_bitmask_hole_as_input(unpaired_bitmask)
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! call all_single_h_core
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call create_restart_and_1p(i_particl_osoci)
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! ! Update the generators
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call set_generators_to_psi_det
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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! ! so all the mono excitation on the new generators
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call is_a_good_candidate(threshold_mlct,is_ok,verbose)
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print*,'is_ok = ',is_ok
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is_ok =.True.
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if(.not.is_ok)cycle
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call all_single
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call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci)
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print*,'norm_tmp = ',norm_tmp
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norm_total += norm_tmp
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call update_density_matrix_osoci
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enddo
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print*,'norm_total = ',norm_total
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norm_total += 1.d0
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norm_total = 1.d0/norm_total
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call rescale_density_matrix_osoci(norm_total)
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double precision :: accu
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accu = 0.d0
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do i = 1, mo_tot_num
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accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i)
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enddo
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print*,'accu = ',accu
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end
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subroutine FOBOCI_lmct_old
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use bitmasks
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implicit none
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integer :: i,j,k,l
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integer(bit_kind),allocatable :: unpaired_bitmask(:,:)
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integer, allocatable :: occ(:,:)
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integer :: n_occ_alpha, n_occ_beta
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double precision :: norm_tmp,norm_total
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logical :: test_sym
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double precision :: thr
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logical :: verbose,is_ok
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verbose = .False.
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thr = 1.d-12
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allocate(unpaired_bitmask(N_int,2))
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allocate (occ(N_int*bit_kind_size,2))
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do i = 1, N_int
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unpaired_bitmask(i,1) = unpaired_alpha_electrons(i)
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unpaired_bitmask(i,2) = unpaired_alpha_electrons(i)
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enddo
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norm_total = 0.d0
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call initialize_density_matrix_osoci
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call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int)
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print*,''
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print*,''
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print*,'DOING FIRST LMCT !!'
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do i = 1, n_inact_orb
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integer :: i_hole_osoci
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i_hole_osoci = list_inact(i)
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print*,'--------------------------'
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! First set the current generators to the one of restart
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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call check_symetry(i_hole_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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print*,'i_hole_osoci = ',i_hole_osoci
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! Initialize the bitmask to the restart ones
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call initialize_bitmask_to_restart_ones
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! Impose that only the hole i_hole_osoci can be done
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call modify_bitmasks_for_hole(i_hole_osoci)
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call print_generators_bitmasks_holes
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! Impose that only the active part can be reached
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call set_bitmask_particl_as_input(unpaired_bitmask)
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! call all_single_h_core
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call create_restart_and_1h(i_hole_osoci)
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! ! Update the generators
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call set_generators_to_psi_det
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_bitmask_hole_as_input(reunion_of_bitmask)
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call is_a_good_candidate(threshold_lmct,is_ok,verbose)
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print*,'is_ok = ',is_ok
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if(.not.is_ok)cycle
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! ! so all the mono excitation on the new generators
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call all_single
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! call set_intermediate_normalization_lmct_bis(norm_tmp,i_hole_osoci)
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call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci)
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print*,'norm_tmp = ',norm_tmp
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norm_total += norm_tmp
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call update_density_matrix_osoci
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enddo
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print*,'norm_total = ',norm_total
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norm_total += 1.d0
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norm_total = 1.d0/norm_total
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call rescale_density_matrix_osoci(norm_total)
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double precision :: accu
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accu = 0.d0
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do i = 1, mo_tot_num
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accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i)
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enddo
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print*,'accu = ',accu
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end
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