2016-02-17 17:15:54 +01:00
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2016-11-02 16:01:01 +01:00
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subroutine FOBOCI_lmct_mlct_old_thr(iter)
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2016-02-17 17:15:54 +01:00
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use bitmasks
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implicit none
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2016-11-02 16:01:01 +01:00
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integer, intent(in) :: iter
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2016-02-17 17:15:54 +01:00
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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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2016-11-02 16:01:01 +01:00
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logical :: verbose,is_ok,is_ok_perturbative
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2016-02-17 17:15:54 +01:00
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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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2016-03-14 16:01:55 +01:00
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print*,'Threshold_lmct = ',threshold_lmct
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2016-03-11 23:27:39 +01:00
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integer(bit_kind) , allocatable :: zero_bitmask(:,:)
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integer(bit_kind) , allocatable :: psi_singles(:,:,:)
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2016-03-14 16:01:55 +01:00
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logical :: lmct
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2016-03-11 23:27:39 +01:00
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double precision, allocatable :: psi_singles_coef(:,:)
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2016-10-11 19:03:23 +02:00
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logical :: exit_loop
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2016-03-11 23:27:39 +01:00
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allocate( zero_bitmask(N_int,2) )
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2016-02-17 17:15:54 +01:00
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do i = 1, n_inact_orb
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2016-03-14 16:01:55 +01:00
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lmct = .True.
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2016-02-17 17:15:54 +01:00
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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 check_symetry(i_hole_osoci,thr,test_sym)
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if(.not.test_sym)cycle
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2016-11-02 16:01:01 +01:00
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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2016-02-17 17:15:54 +01:00
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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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2017-04-20 08:45:56 +02:00
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print*,'Passed set generators'
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2016-02-17 17:15:54 +01:00
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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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2016-11-02 16:01:01 +01:00
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double precision :: e_pt2
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call is_a_good_candidate(threshold_lmct,is_ok,e_pt2,verbose,exit_loop,is_ok_perturbative)
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2016-02-17 17:15:54 +01:00
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print*,'is_ok = ',is_ok
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2016-11-02 16:01:01 +01:00
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if(is_ok)then
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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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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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2016-02-17 17:15:54 +01:00
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enddo
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2016-11-02 16:01:01 +01:00
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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(e_pt2)
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2017-04-20 08:45:56 +02:00
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call make_s2_eigenfunction_first_order
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threshold_davidson = 1.d-6
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_ci
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2016-02-17 17:15:54 +01:00
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double precision :: hkl
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2016-03-11 23:27:39 +01:00
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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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2016-11-02 16:01:01 +01:00
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deallocate(dressing_matrix)
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else
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if(.not.do_it_perturbative)cycle
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if(.not. is_ok_perturbative)cycle
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2016-02-17 17:15:54 +01:00
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endif
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call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci)
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2016-03-11 23:27:39 +01:00
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2016-02-17 17:15:54 +01:00
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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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enddo
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2017-10-27 12:20:00 +02:00
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if(.False.)then
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2016-02-17 17:15:54 +01:00
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print*,''
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print*,'DOING THEN THE MLCT !!'
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2016-03-14 16:01:55 +01:00
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print*,'Threshold_mlct = ',threshold_mlct
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lmct = .False.
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2016-02-17 17:15:54 +01:00
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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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2016-03-14 16:01:55 +01:00
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2016-02-17 17:15:54 +01:00
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print*,'--------------------------'
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! First set the current generators to the one of restart
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2016-10-11 19:03:23 +02:00
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call check_symetry(i_particl_osoci,thr,test_sym)
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2016-11-02 16:01:01 +01:00
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if(.not.test_sym)cycle
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2016-02-17 17:15:54 +01:00
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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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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2016-11-02 16:01:01 +01:00
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call is_a_good_candidate(threshold_mlct,is_ok,e_pt2,verbose,exit_loop,is_ok_perturbative)
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2016-02-17 17:15:54 +01:00
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print*,'is_ok = ',is_ok
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2016-11-02 16:01:01 +01:00
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if(is_ok)then
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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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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(e_pt2)
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2017-04-20 08:45:56 +02:00
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call make_s2_eigenfunction_first_order
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threshold_davidson = 1.d-6
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_ci
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2016-11-02 16:01:01 +01:00
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deallocate(dressing_matrix)
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else
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2016-10-11 19:03:23 +02:00
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if(exit_loop)then
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2016-11-02 16:01:01 +01:00
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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2016-10-11 19:03:23 +02:00
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exit
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else
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2016-11-02 16:01:01 +01:00
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if(.not.do_it_perturbative)cycle
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if(.not. is_ok_perturbative)cycle
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2016-10-11 19:03:23 +02:00
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endif
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2016-02-17 17:15:54 +01:00
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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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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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2016-10-11 19:03:23 +02:00
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logical :: verbose,is_ok,exit_loop
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2016-02-17 17:15:54 +01:00
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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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2016-10-11 19:03:23 +02:00
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call is_a_good_candidate(threshold_mlct,is_ok,verbose,exit_loop)
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2016-02-17 17:15:54 +01:00
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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
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,j,k,l
|
|
|
|
|
integer(bit_kind),allocatable :: unpaired_bitmask(:,:)
|
|
|
|
|
integer, allocatable :: occ(:,:)
|
|
|
|
|
integer :: n_occ_alpha, n_occ_beta
|
|
|
|
|
double precision :: norm_tmp,norm_total
|
|
|
|
|
logical :: test_sym
|
|
|
|
|
double precision :: thr
|
2016-10-11 19:03:23 +02:00
|
|
|
logical :: verbose,is_ok,exit_loop
|
2016-02-17 17:15:54 +01:00
|
|
|
verbose = .False.
|
|
|
|
|
thr = 1.d-12
|
|
|
|
|
allocate(unpaired_bitmask(N_int,2))
|
|
|
|
|
allocate (occ(N_int*bit_kind_size,2))
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
unpaired_bitmask(i,1) = unpaired_alpha_electrons(i)
|
|
|
|
|
unpaired_bitmask(i,2) = unpaired_alpha_electrons(i)
|
|
|
|
|
enddo
|
|
|
|
|
norm_total = 0.d0
|
|
|
|
|
call initialize_density_matrix_osoci
|
|
|
|
|
call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int)
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
print*,'DOING FIRST LMCT !!'
|
|
|
|
|
do i = 1, n_inact_orb
|
|
|
|
|
integer :: i_hole_osoci
|
|
|
|
|
i_hole_osoci = list_inact(i)
|
|
|
|
|
print*,'--------------------------'
|
|
|
|
|
! First set the current generators to the one of restart
|
|
|
|
|
call set_generators_to_generators_restart
|
|
|
|
|
call set_psi_det_to_generators
|
|
|
|
|
call check_symetry(i_hole_osoci,thr,test_sym)
|
|
|
|
|
if(.not.test_sym)cycle
|
|
|
|
|
print*,'i_hole_osoci = ',i_hole_osoci
|
|
|
|
|
! Initialize the bitmask to the restart ones
|
|
|
|
|
call initialize_bitmask_to_restart_ones
|
|
|
|
|
! Impose that only the hole i_hole_osoci can be done
|
|
|
|
|
call modify_bitmasks_for_hole(i_hole_osoci)
|
|
|
|
|
call print_generators_bitmasks_holes
|
|
|
|
|
! Impose that only the active part can be reached
|
|
|
|
|
call set_bitmask_particl_as_input(unpaired_bitmask)
|
|
|
|
|
! call all_single_h_core
|
|
|
|
|
call create_restart_and_1h(i_hole_osoci)
|
|
|
|
|
! ! Update the generators
|
|
|
|
|
call set_generators_to_psi_det
|
|
|
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
|
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
2016-10-11 19:03:23 +02:00
|
|
|
call is_a_good_candidate(threshold_lmct,is_ok,verbose,exit_loop)
|
2016-02-17 17:15:54 +01:00
|
|
|
print*,'is_ok = ',is_ok
|
|
|
|
|
if(.not.is_ok)cycle
|
|
|
|
|
! ! so all the mono excitation on the new generators
|
|
|
|
|
call all_single
|
|
|
|
|
! call set_intermediate_normalization_lmct_bis(norm_tmp,i_hole_osoci)
|
|
|
|
|
call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci)
|
|
|
|
|
print*,'norm_tmp = ',norm_tmp
|
|
|
|
|
norm_total += norm_tmp
|
|
|
|
|
call update_density_matrix_osoci
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
print*,'norm_total = ',norm_total
|
|
|
|
|
norm_total += 1.d0
|
|
|
|
|
norm_total = 1.d0/norm_total
|
|
|
|
|
call rescale_density_matrix_osoci(norm_total)
|
|
|
|
|
double precision :: accu
|
|
|
|
|
accu = 0.d0
|
|
|
|
|
do i = 1, mo_tot_num
|
|
|
|
|
accu += one_body_dm_mo_alpha_osoci(i,i) + one_body_dm_mo_beta_osoci(i,i)
|
|
|
|
|
enddo
|
|
|
|
|
print*,'accu = ',accu
|
|
|
|
|
end
|
2016-11-02 16:01:01 +01:00
|
|
|
|
|
|
|
|
subroutine FOBOCI_lmct_mlct_old_thr_restart(iter)
|
|
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
integer, intent(in) :: iter
|
|
|
|
|
integer :: i,j,k,l
|
|
|
|
|
integer(bit_kind),allocatable :: unpaired_bitmask(:,:)
|
|
|
|
|
integer, allocatable :: occ(:,:)
|
|
|
|
|
integer :: n_occ_alpha, n_occ_beta
|
|
|
|
|
double precision :: norm_tmp(N_states),norm_total(N_states)
|
|
|
|
|
logical :: test_sym
|
|
|
|
|
double precision :: thr,hij
|
|
|
|
|
double precision, allocatable :: dressing_matrix(:,:)
|
|
|
|
|
logical :: verbose,is_ok,is_ok_perturbative
|
|
|
|
|
verbose = .True.
|
|
|
|
|
thr = 1.d-12
|
|
|
|
|
allocate(unpaired_bitmask(N_int,2))
|
|
|
|
|
allocate (occ(N_int*bit_kind_size,2))
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
unpaired_bitmask(i,1) = unpaired_alpha_electrons(i)
|
|
|
|
|
unpaired_bitmask(i,2) = unpaired_alpha_electrons(i)
|
|
|
|
|
enddo
|
|
|
|
|
norm_total = 0.d0
|
|
|
|
|
call initialize_density_matrix_osoci
|
|
|
|
|
call bitstring_to_list(inact_bitmask(1,1), occ(1,1), n_occ_beta, N_int)
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
print*,'mulliken spin population analysis'
|
|
|
|
|
accu =0.d0
|
|
|
|
|
do i = 1, nucl_num
|
|
|
|
|
accu += mulliken_spin_densities(i)
|
|
|
|
|
print*,i,nucl_charge(i),mulliken_spin_densities(i)
|
|
|
|
|
enddo
|
|
|
|
|
print*,''
|
|
|
|
|
print*,''
|
|
|
|
|
print*,'DOING FIRST LMCT !!'
|
|
|
|
|
print*,'Threshold_lmct = ',threshold_lmct
|
|
|
|
|
integer(bit_kind) , allocatable :: zero_bitmask(:,:)
|
|
|
|
|
integer(bit_kind) , allocatable :: psi_singles(:,:,:)
|
|
|
|
|
logical :: lmct
|
|
|
|
|
double precision, allocatable :: psi_singles_coef(:,:)
|
|
|
|
|
logical :: exit_loop
|
|
|
|
|
allocate( zero_bitmask(N_int,2) )
|
|
|
|
|
if(iter.ne.1)then
|
|
|
|
|
do i = 1, n_inact_orb
|
|
|
|
|
lmct = .True.
|
|
|
|
|
integer :: i_hole_osoci
|
|
|
|
|
i_hole_osoci = list_inact(i)
|
|
|
|
|
print*,'--------------------------'
|
|
|
|
|
! First set the current generators to the one of restart
|
|
|
|
|
call check_symetry(i_hole_osoci,thr,test_sym)
|
|
|
|
|
if(.not.test_sym)cycle
|
|
|
|
|
call set_generators_to_generators_restart
|
|
|
|
|
call set_psi_det_to_generators
|
|
|
|
|
print*,'i_hole_osoci = ',i_hole_osoci
|
|
|
|
|
call create_restart_and_1h(i_hole_osoci)
|
|
|
|
|
call set_generators_to_psi_det
|
|
|
|
|
print*,'Passed set generators'
|
|
|
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
|
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
|
|
|
double precision :: e_pt2
|
|
|
|
|
call is_a_good_candidate(threshold_lmct,is_ok,e_pt2,verbose,exit_loop,is_ok_perturbative)
|
|
|
|
|
print*,'is_ok = ',is_ok
|
|
|
|
|
if(is_ok)then
|
|
|
|
|
allocate(dressing_matrix(N_det_generators,N_det_generators))
|
|
|
|
|
dressing_matrix = 0.d0
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
do l = 1, N_det_generators
|
|
|
|
|
call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl)
|
|
|
|
|
dressing_matrix(k,l) = hkl
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
hkl = dressing_matrix(1,1)
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
dressing_matrix(k,k) = dressing_matrix(k,k) - hkl
|
|
|
|
|
enddo
|
|
|
|
|
print*,'Naked matrix'
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
write(*,'(100(F12.5,X))')dressing_matrix(k,:)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! Do all the single excitations on top of the CAS and 1h determinants
|
|
|
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
|
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
|
|
|
call all_single(e_pt2)
|
|
|
|
|
call make_s2_eigenfunction_first_order
|
|
|
|
|
threshold_davidson = 1.d-6
|
|
|
|
|
soft_touch threshold_davidson davidson_criterion
|
|
|
|
|
call diagonalize_ci
|
|
|
|
|
double precision :: hkl
|
|
|
|
|
call provide_matrix_dressing(dressing_matrix,n_det_generators,psi_det_generators)
|
|
|
|
|
hkl = dressing_matrix(1,1)
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
dressing_matrix(k,k) = dressing_matrix(k,k) - hkl
|
|
|
|
|
enddo
|
|
|
|
|
print*,'Dressed matrix'
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
write(*,'(100(F12.5,X))')dressing_matrix(k,:)
|
|
|
|
|
enddo
|
|
|
|
|
deallocate(dressing_matrix)
|
|
|
|
|
else
|
|
|
|
|
if(.not.do_it_perturbative)cycle
|
|
|
|
|
if(.not. is_ok_perturbative)cycle
|
|
|
|
|
endif
|
|
|
|
|
call set_intermediate_normalization_lmct_old(norm_tmp,i_hole_osoci)
|
|
|
|
|
|
|
|
|
|
do k = 1, N_states
|
|
|
|
|
print*,'norm_tmp = ',norm_tmp(k)
|
|
|
|
|
norm_total(k) += norm_tmp(k)
|
|
|
|
|
enddo
|
|
|
|
|
call update_density_matrix_osoci
|
|
|
|
|
enddo
|
|
|
|
|
else
|
|
|
|
|
double precision :: array_dm(mo_tot_num)
|
|
|
|
|
call read_dm_from_lmct(array_dm)
|
|
|
|
|
call update_density_matrix_beta_osoci_read(array_dm)
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
if(iter.ne.1)then
|
|
|
|
|
if(.True.)then
|
|
|
|
|
print*,''
|
|
|
|
|
print*,'DOING THEN THE MLCT !!'
|
|
|
|
|
print*,'Threshold_mlct = ',threshold_mlct
|
|
|
|
|
lmct = .False.
|
|
|
|
|
do i = 1, n_virt_orb
|
|
|
|
|
integer :: i_particl_osoci
|
|
|
|
|
i_particl_osoci = list_virt(i)
|
|
|
|
|
|
|
|
|
|
print*,'--------------------------'
|
|
|
|
|
! First set the current generators to the one of restart
|
|
|
|
|
call check_symetry(i_particl_osoci,thr,test_sym)
|
|
|
|
|
if(.not.test_sym)cycle
|
|
|
|
|
call set_generators_to_generators_restart
|
|
|
|
|
call set_psi_det_to_generators
|
|
|
|
|
print*,'i_particl_osoci= ',i_particl_osoci
|
|
|
|
|
! Initialize the bitmask to the restart ones
|
|
|
|
|
call initialize_bitmask_to_restart_ones
|
|
|
|
|
! Impose that only the hole i_hole_osoci can be done
|
|
|
|
|
call modify_bitmasks_for_particl(i_particl_osoci)
|
|
|
|
|
call print_generators_bitmasks_holes
|
|
|
|
|
! Impose that only the active part can be reached
|
|
|
|
|
call set_bitmask_hole_as_input(unpaired_bitmask)
|
|
|
|
|
!!! call all_single_h_core
|
|
|
|
|
call create_restart_and_1p(i_particl_osoci)
|
|
|
|
|
!!! ! Update the generators
|
|
|
|
|
call set_generators_to_psi_det
|
|
|
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
|
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
|
|
|
!!! ! so all the mono excitation on the new generators
|
|
|
|
|
call is_a_good_candidate(threshold_mlct,is_ok,e_pt2,verbose,exit_loop,is_ok_perturbative)
|
|
|
|
|
print*,'is_ok = ',is_ok
|
|
|
|
|
if(is_ok)then
|
|
|
|
|
allocate(dressing_matrix(N_det_generators,N_det_generators))
|
|
|
|
|
dressing_matrix = 0.d0
|
|
|
|
|
do k = 1, N_det_generators
|
|
|
|
|
do l = 1, N_det_generators
|
|
|
|
|
call i_h_j(psi_det_generators(1,1,k),psi_det_generators(1,1,l),N_int,hkl)
|
|
|
|
|
dressing_matrix(k,l) = hkl
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
call all_single(e_pt2)
|
|
|
|
|
call make_s2_eigenfunction_first_order
|
|
|
|
|
threshold_davidson = 1.d-6
|
|
|
|
|
soft_touch threshold_davidson davidson_criterion
|
|
|
|
|
|
|
|
|
|
call diagonalize_ci
|
|
|
|
|
deallocate(dressing_matrix)
|
|
|
|
|
else
|
|
|
|
|
if(exit_loop)then
|
|
|
|
|
call set_generators_to_generators_restart
|
|
|
|
|
call set_psi_det_to_generators
|
|
|
|
|
exit
|
|
|
|
|
else
|
|
|
|
|
if(.not.do_it_perturbative)cycle
|
|
|
|
|
if(.not. is_ok_perturbative)cycle
|
|
|
|
|
endif
|
|
|
|
|
endif
|
|
|
|
|
call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_osoci)
|
|
|
|
|
do k = 1, N_states
|
|
|
|
|
print*,'norm_tmp = ',norm_tmp(k)
|
|
|
|
|
norm_total(k) += norm_tmp(k)
|
|
|
|
|
enddo
|
|
|
|
|
call update_density_matrix_osoci
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
integer :: norb
|
|
|
|
|
call read_dm_from_mlct(array_dm,norb)
|
|
|
|
|
call update_density_matrix_alpha_osoci_read(array_dm)
|
|
|
|
|
do i = norb+1, n_virt_orb
|
|
|
|
|
i_particl_osoci = list_virt(i)
|
|
|
|
|
|
|
|
|
|
print*,'--------------------------'
|
|
|
|
|
! First set the current generators to the one of restart
|
|
|
|
|
call check_symetry(i_particl_osoci,thr,test_sym)
|
|
|
|
|
if(.not.test_sym)cycle
|
|
|
|
|
call set_generators_to_generators_restart
|
|
|
|
|
call set_psi_det_to_generators
|
|
|
|
|
print*,'i_particl_osoci= ',i_particl_osoci
|
|
|
|
|
! Initialize the bitmask to the restart ones
|
|
|
|
|
call initialize_bitmask_to_restart_ones
|
|
|
|
|
! Impose that only the hole i_hole_osoci can be done
|
|
|
|
|
call modify_bitmasks_for_particl(i_particl_osoci)
|
|
|
|
|
call print_generators_bitmasks_holes
|
|
|
|
|
! Impose that only the active part can be reached
|
|
|
|
|
call set_bitmask_hole_as_input(unpaired_bitmask)
|
2017-04-20 08:45:56 +02:00
|
|
|
!!! call all_single_h_core
|
2016-11-02 16:01:01 +01:00
|
|
|
call create_restart_and_1p(i_particl_osoci)
|
|
|
|
|
!!! ! Update the generators
|
|
|
|
|
call set_generators_to_psi_det
|
|
|
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
|
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
|
|
|
!!! ! so all the mono excitation on the new generators
|
|
|
|
|
call is_a_good_candidate(threshold_mlct,is_ok,e_pt2,verbose,exit_loop,is_ok_perturbative)
|
|
|
|
|
print*,'is_ok = ',is_ok
|
|
|
|
|
if(is_ok)then
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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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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(e_pt2)
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call make_s2_eigenfunction_first_order
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threshold_davidson = 1.d-6
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_ci
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deallocate(dressing_matrix)
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else
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if(exit_loop)then
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call set_generators_to_generators_restart
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call set_psi_det_to_generators
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exit
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else
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if(.not.do_it_perturbative)cycle
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if(.not. is_ok_perturbative)cycle
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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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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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|
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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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|
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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 read_dm_from_lmct(array)
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|
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implicit none
|
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|
|
integer :: i,iunit ,getUnitAndOpen
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|
|
double precision :: stuff
|
|
|
|
|
double precision, intent(out) :: array(mo_tot_num)
|
|
|
|
|
character*(128) :: input
|
|
|
|
|
input=trim("fort.33")
|
|
|
|
|
iunit= getUnitAndOpen(input,'r')
|
|
|
|
|
print*, iunit
|
|
|
|
|
array = 0.d0
|
|
|
|
|
do i = 1, n_inact_orb
|
|
|
|
|
read(iunit,*) stuff
|
|
|
|
|
print*, list_inact(i),stuff
|
|
|
|
|
array(list_inact(i)) = stuff
|
|
|
|
|
enddo
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine read_dm_from_mlct(array,norb)
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,iunit ,getUnitAndOpen
|
|
|
|
|
double precision :: stuff
|
|
|
|
|
double precision, intent(out) :: array(mo_tot_num)
|
|
|
|
|
character*(128) :: input
|
|
|
|
|
input=trim("fort.35")
|
|
|
|
|
iunit= getUnitAndOpen(input,'r')
|
|
|
|
|
integer,intent(out) :: norb
|
|
|
|
|
read(iunit,*)norb
|
|
|
|
|
print*, iunit
|
|
|
|
|
input=trim("fort.34")
|
|
|
|
|
iunit= getUnitAndOpen(input,'r')
|
|
|
|
|
array = 0.d0
|
|
|
|
|
print*, 'norb = ',norb
|
|
|
|
|
do i = 1, norb
|
|
|
|
|
read(iunit,*) stuff
|
|
|
|
|
print*, list_virt(i),stuff
|
|
|
|
|
array(list_virt(i)) = stuff
|
|
|
|
|
enddo
|
|
|
|
|
end
|
