mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-06 22:24:00 +01:00
316 lines
11 KiB
Fortran
316 lines
11 KiB
Fortran
|
|
subroutine FOBOCI_lmct_mlct_old_thr
|
|
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(N_states),norm_total(N_states)
|
|
logical :: test_sym
|
|
double precision :: thr,hij
|
|
double precision :: threshold
|
|
double precision, allocatable :: dressing_matrix(:,:)
|
|
logical :: verbose,is_ok
|
|
verbose = .True.
|
|
threshold = threshold_singles
|
|
print*,'threshold = ',threshold
|
|
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 !!'
|
|
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
|
|
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)
|
|
call is_a_good_candidate(threshold,is_ok,verbose)
|
|
print*,'is_ok = ',is_ok
|
|
if(.not.is_ok)cycle
|
|
! so all the mono excitation on the new generators
|
|
allocate(dressing_matrix(N_det_generators,N_det_generators))
|
|
if(.not.do_it_perturbative)then
|
|
! call all_single
|
|
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
|
|
double precision :: hkl
|
|
! call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
|
|
! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
|
|
call debug_det(reunion_of_bitmask,N_int)
|
|
call all_single
|
|
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
|
|
deallocate(dressing_matrix)
|
|
enddo
|
|
|
|
if(.True.)then
|
|
print*,''
|
|
print*,'DOING THEN THE MLCT !!'
|
|
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 set_generators_to_generators_restart
|
|
call set_psi_det_to_generators
|
|
call check_symetry(i_particl_osoci,thr,test_sym)
|
|
if(.not.test_sym)cycle
|
|
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,is_ok,verbose)
|
|
print*,'is_ok = ',is_ok
|
|
if(.not.is_ok)cycle
|
|
allocate(dressing_matrix(N_det_generators,N_det_generators))
|
|
if(.not.do_it_perturbative)then
|
|
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_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
|
|
! call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
|
|
call all_single
|
|
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
|
|
deallocate(dressing_matrix)
|
|
enddo
|
|
endif
|
|
if(.False.)then
|
|
print*,'LAST loop for all the 1h-1p'
|
|
print*,'--------------------------'
|
|
! First set the current generators to the one of restart
|
|
call set_generators_to_generators_restart
|
|
call set_psi_det_to_generators
|
|
call initialize_bitmask_to_restart_ones
|
|
! Impose that only the hole i_hole_osoci can be done
|
|
call set_bitmask_particl_as_input(inact_virt_bitmask)
|
|
call set_bitmask_hole_as_input(inact_virt_bitmask)
|
|
! call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
! call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
call all_single
|
|
call set_intermediate_normalization_1h1p(norm_tmp)
|
|
norm_total += norm_tmp
|
|
call update_density_matrix_osoci
|
|
endif
|
|
|
|
|
|
print*,'norm_total = ',norm_total
|
|
norm_total = norm_generators_restart
|
|
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
|
|
|
|
|
|
subroutine FOBOCI_mlct_old
|
|
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
|
|
double precision :: threshold
|
|
logical :: verbose,is_ok
|
|
verbose = .False.
|
|
threshold = 1.d-2
|
|
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*,''
|
|
print*,'DOING FIRST MLCT !!'
|
|
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 set_generators_to_generators_restart
|
|
call set_psi_det_to_generators
|
|
call check_symetry(i_particl_osoci,thr,test_sym)
|
|
if(.not.test_sym)cycle
|
|
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,is_ok,verbose)
|
|
print*,'is_ok = ',is_ok
|
|
is_ok =.True.
|
|
if(.not.is_ok)cycle
|
|
call all_single
|
|
call set_intermediate_normalization_mlct_old(norm_tmp,i_particl_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
|
|
|
|
|
|
subroutine FOBOCI_lmct_old
|
|
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
|
|
double precision :: threshold
|
|
logical :: verbose,is_ok
|
|
verbose = .False.
|
|
threshold = 1.d-2
|
|
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)
|
|
call is_a_good_candidate(threshold,is_ok,verbose)
|
|
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
|