mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
437 lines
12 KiB
Fortran
437 lines
12 KiB
Fortran
use bitmasks
|
|
|
|
subroutine collect_lmct(hole_particle,n_couples)
|
|
implicit none
|
|
integer, intent(out) :: hole_particle(1000,2), n_couples
|
|
BEGIN_DOC
|
|
! Collect all the couple holes/particles of the important LMCT
|
|
! hole_particle(i,1) = ith hole
|
|
! hole_particle(i,2) = ith particle
|
|
! n_couples is the number of important excitations
|
|
END_DOC
|
|
print*,'COLLECTING THE PERTINENT LMCT (1h)'
|
|
double precision, allocatable :: tmp(:,:)
|
|
allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
|
|
tmp = one_body_dm_mo_alpha_osoci + one_body_dm_mo_beta_osoci
|
|
integer :: i,j,iorb,jorb
|
|
n_couples = 0
|
|
do i = 1,n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.1.d-2)then
|
|
n_couples +=1
|
|
hole_particle(n_couples,1) = jorb
|
|
hole_particle(n_couples,2) = iorb
|
|
print*,'DM'
|
|
print*,hole_particle(n_couples,1),hole_particle(n_couples,2),tmp(iorb,jorb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
deallocate(tmp)
|
|
print*,'number of meaning full couples of holes/particles '
|
|
print*,'n_couples = ',n_couples
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine collect_mlct(hole_particle,n_couples)
|
|
implicit none
|
|
integer, intent(out) :: hole_particle(1000,2), n_couples
|
|
BEGIN_DOC
|
|
! Collect all the couple holes/particles of the important LMCT
|
|
! hole_particle(i,1) = ith hole
|
|
! hole_particle(i,2) = ith particle
|
|
! n_couples is the number of important excitations
|
|
END_DOC
|
|
print*,'COLLECTING THE PERTINENT MLCT (1p)'
|
|
double precision, allocatable :: tmp(:,:)
|
|
allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
|
|
tmp = one_body_dm_mo_alpha_osoci + one_body_dm_mo_beta_osoci
|
|
integer :: i,j,iorb,jorb
|
|
n_couples = 0
|
|
do i = 1,n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_virt_orb
|
|
jorb = list_virt(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.1.d-3)then
|
|
n_couples +=1
|
|
hole_particle(n_couples,1) = iorb
|
|
hole_particle(n_couples,2) = jorb
|
|
print*,'DM'
|
|
print*,hole_particle(n_couples,1),hole_particle(n_couples,2),tmp(iorb,jorb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
deallocate(tmp)
|
|
print*,'number of meaning full couples of holes/particles '
|
|
print*,'n_couples = ',n_couples
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine collect_lmct_mlct(hole_particle,n_couples)
|
|
implicit none
|
|
integer, intent(out) :: hole_particle(1000,2), n_couples
|
|
BEGIN_DOC
|
|
! Collect all the couple holes/particles of the important LMCT
|
|
! hole_particle(i,1) = ith hole
|
|
! hole_particle(i,2) = ith particle
|
|
! n_couples is the number of important excitations
|
|
END_DOC
|
|
double precision, allocatable :: tmp(:,:)
|
|
print*,'COLLECTING THE PERTINENT LMCT (1h)'
|
|
print*,'AND THE PERTINENT MLCT (1p)'
|
|
allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
|
|
tmp = one_body_dm_mo_alpha_osoci + one_body_dm_mo_beta_osoci
|
|
integer :: i,j,iorb,jorb
|
|
n_couples = 0
|
|
do i = 1,n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.threshold_lmct)then
|
|
n_couples +=1
|
|
hole_particle(n_couples,1) = jorb
|
|
hole_particle(n_couples,2) = iorb
|
|
print*,'DM'
|
|
print*,hole_particle(n_couples,1),hole_particle(n_couples,2),tmp(iorb,jorb)
|
|
endif
|
|
enddo
|
|
do j = 1, n_virt_orb
|
|
jorb = list_virt(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.threshold_mlct)then
|
|
n_couples +=1
|
|
hole_particle(n_couples,1) = iorb
|
|
hole_particle(n_couples,2) = jorb
|
|
print*,'DM'
|
|
print*,hole_particle(n_couples,1),hole_particle(n_couples,2),tmp(iorb,jorb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
deallocate(tmp)
|
|
print*,'number of meaning full couples of holes/particles '
|
|
print*,'n_couples = ',n_couples
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine collect_1h1p(hole_particle,n_couples)
|
|
implicit none
|
|
integer, intent(out) :: hole_particle(1000,2), n_couples
|
|
BEGIN_DOC
|
|
! Collect all the couple holes/particles of the important LMCT
|
|
! hole_particle(i,1) = ith hole
|
|
! hole_particle(i,2) = ith particle
|
|
! n_couples is the number of important excitations
|
|
END_DOC
|
|
double precision, allocatable :: tmp(:,:)
|
|
print*,'COLLECTING THE PERTINENT 1h1p'
|
|
allocate(tmp(size(one_body_dm_mo_alpha_osoci,1),size(one_body_dm_mo_alpha_osoci,2)))
|
|
tmp = one_body_dm_mo_alpha_osoci + one_body_dm_mo_beta_osoci
|
|
integer :: i,j,iorb,jorb
|
|
n_couples = 0
|
|
do i = 1,n_virt_orb
|
|
iorb = list_virt(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
if(dabs(tmp(iorb,jorb)).gt.1.d-2)then
|
|
n_couples +=1
|
|
hole_particle(n_couples,1) = jorb
|
|
hole_particle(n_couples,2) = iorb
|
|
print*,'DM'
|
|
print*,hole_particle(n_couples,1),hole_particle(n_couples,2),tmp(iorb,jorb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
deallocate(tmp)
|
|
print*,'number of meaning full couples of holes/particles '
|
|
print*,'n_couples = ',n_couples
|
|
|
|
|
|
end
|
|
|
|
|
|
|
|
subroutine set_lmct_to_generators_restart
|
|
implicit none
|
|
integer :: i,j,m,n,i_hole,i_particle
|
|
integer :: hole_particle(1000,2), n_couples
|
|
integer(bit_kind) :: key_tmp(N_int,2)
|
|
integer :: N_det_total,i_ok
|
|
|
|
call collect_lmct(hole_particle,n_couples)
|
|
call set_generators_to_generators_restart
|
|
N_det_total = N_det_generators_restart
|
|
do i = 1, n_couples
|
|
i_hole = hole_particle(i,1)
|
|
i_particle = hole_particle(i,2)
|
|
do m = 1, N_det_cas
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
! You excite the beta electron from i_hole to i_particle
|
|
print*,'i_hole,i_particle 2 = ',i_hole,i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,2,i_ok)
|
|
print*,'i_ok = ',i_ok
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
|
|
! You excite the alpha electron from i_hole to i_particle
|
|
print*,'i_hole,i_particle 1 = ',i_hole,i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,1,i_ok)
|
|
print*,'i_ok = ',i_ok
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
N_det_generators = N_det_total
|
|
do i = 1, N_det_generators
|
|
psi_coef_generators(i,1) = 1.d0/dsqrt(dble(N_det_total))
|
|
enddo
|
|
print*,'number of generators in total = ',N_det_generators
|
|
touch N_det_generators psi_coef_generators psi_det_generators
|
|
end
|
|
|
|
subroutine set_mlct_to_generators_restart
|
|
implicit none
|
|
integer :: i,j,m,n,i_hole,i_particle
|
|
integer :: hole_particle(1000,2), n_couples
|
|
integer(bit_kind) :: key_tmp(N_int,2)
|
|
integer :: N_det_total,i_ok
|
|
|
|
call collect_mlct(hole_particle,n_couples)
|
|
call set_generators_to_generators_restart
|
|
N_det_total = N_det_generators_restart
|
|
do i = 1, n_couples
|
|
i_hole = hole_particle(i,1)
|
|
i_particle = hole_particle(i,2)
|
|
do m = 1, N_det_cas
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
! You excite the beta electron from i_hole to i_particle
|
|
print*,'i_hole,i_particle 2 = ',i_hole,i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,2,i_ok)
|
|
print*,'i_ok = ',i_ok
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
|
|
! You excite the alpha electron from i_hole to i_particle
|
|
print*,'i_hole,i_particle 1 = ',i_hole,i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,1,i_ok)
|
|
print*,'i_ok = ',i_ok
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
N_det_generators = N_det_total
|
|
do i = 1, N_det_generators
|
|
psi_coef_generators(i,1) = 1.d0/dsqrt(dble(N_det_total))
|
|
enddo
|
|
print*,'number of generators in total = ',N_det_generators
|
|
touch N_det_generators psi_coef_generators psi_det_generators
|
|
end
|
|
|
|
subroutine set_lmct_mlct_to_generators_restart
|
|
implicit none
|
|
integer :: i,j,m,n,i_hole,i_particle
|
|
integer :: hole_particle(1000,2), n_couples
|
|
integer(bit_kind) :: key_tmp(N_int,2)
|
|
integer :: N_det_total,i_ok
|
|
|
|
call collect_lmct_mlct(hole_particle,n_couples)
|
|
call set_generators_to_generators_restart
|
|
N_det_total = N_det_generators_restart
|
|
do i = 1, n_couples
|
|
i_hole = hole_particle(i,1)
|
|
i_particle = hole_particle(i,2)
|
|
do m = 1, N_det_cas
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
! You excite the beta electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,2,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_cas(n,1,m)
|
|
key_tmp(n,2) = psi_cas(n,2,m)
|
|
enddo
|
|
|
|
! You excite the alpha electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,1,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det_generators(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det_generators(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
N_det_generators = N_det_total
|
|
do i = 1, N_det_generators
|
|
psi_coef_generators(i,1) = 1.d0/dsqrt(dble(N_det_total))
|
|
enddo
|
|
print*,'number of generators in total = ',N_det_generators
|
|
touch N_det_generators psi_coef_generators psi_det_generators
|
|
end
|
|
|
|
subroutine set_lmct_mlct_to_psi_det
|
|
implicit none
|
|
integer :: i,j,m,n,i_hole,i_particle
|
|
integer :: hole_particle(1000,2), n_couples
|
|
integer(bit_kind) :: key_tmp(N_int,2)
|
|
integer :: N_det_total,i_ok
|
|
|
|
call collect_lmct_mlct(hole_particle,n_couples)
|
|
call set_psi_det_to_generators_restart
|
|
N_det_total = N_det_generators_restart
|
|
do i = 1, n_couples
|
|
i_hole = hole_particle(i,1)
|
|
i_particle = hole_particle(i,2)
|
|
do m = 1, N_det_generators_restart
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_det_generators_restart(n,1,m)
|
|
key_tmp(n,2) = psi_det_generators_restart(n,2,m)
|
|
enddo
|
|
! You excite the beta electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,2,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_det_generators_restart(n,1,m)
|
|
key_tmp(n,2) = psi_det_generators_restart(n,2,m)
|
|
enddo
|
|
|
|
! You excite the alpha electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,1,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
N_det = N_det_total
|
|
integer :: k
|
|
do k = 1, N_states
|
|
do i = 1, N_det
|
|
psi_coef(i,k) = 1.d0/dsqrt(dble(N_det_total))
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH N_det psi_det psi_coef
|
|
logical :: found_duplicates
|
|
call remove_duplicates_in_psi_det(found_duplicates)
|
|
end
|
|
|
|
subroutine set_1h1p_to_psi_det
|
|
implicit none
|
|
integer :: i,j,m,n,i_hole,i_particle
|
|
integer :: hole_particle(1000,2), n_couples
|
|
integer(bit_kind) :: key_tmp(N_int,2)
|
|
integer :: N_det_total,i_ok
|
|
|
|
call collect_1h1p(hole_particle,n_couples)
|
|
call set_psi_det_to_generators_restart
|
|
N_det_total = N_det_generators_restart
|
|
do i = 1, n_couples
|
|
i_hole = hole_particle(i,1)
|
|
i_particle = hole_particle(i,2)
|
|
do m = 1, N_det_generators_restart
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_det_generators_restart(n,1,m)
|
|
key_tmp(n,2) = psi_det_generators_restart(n,2,m)
|
|
enddo
|
|
! You excite the beta electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,2,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
|
|
do n = 1, N_int
|
|
key_tmp(n,1) = psi_det_generators_restart(n,1,m)
|
|
key_tmp(n,2) = psi_det_generators_restart(n,2,m)
|
|
enddo
|
|
|
|
! You excite the alpha electron from i_hole to i_particle
|
|
call do_mono_excitation(key_tmp,i_hole,i_particle,1,i_ok)
|
|
if(i_ok==1)then
|
|
N_det_total +=1
|
|
do n = 1, N_int
|
|
psi_det(n,1,N_det_total) = key_tmp(n,1)
|
|
psi_det(n,2,N_det_total) = key_tmp(n,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
N_det = N_det_total
|
|
integer :: k
|
|
do k = 1, N_states
|
|
do i = 1, N_det
|
|
psi_coef(i,k) = 1.d0/dsqrt(dble(N_det_total))
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH N_det psi_det psi_coef
|
|
logical :: found_duplicates
|
|
call remove_duplicates_in_psi_det(found_duplicates)
|
|
end
|
|
|