mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
280 lines
7.8 KiB
Fortran
280 lines
7.8 KiB
Fortran
subroutine do_single_excitation_cfg(key_in,key_out,i_hole,i_particle,ok)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Applies the single excitation operator to a configuration
|
|
! If the excitation is possible, ok is True
|
|
END_DOC
|
|
integer, intent(in) :: i_hole,i_particle
|
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
|
logical , intent(out) :: ok
|
|
integer :: k,j,i
|
|
integer(bit_kind) :: mask
|
|
integer(bit_kind) :: key_out(N_int,2)
|
|
|
|
ASSERT (i_hole > 0)
|
|
ASSERT (i_particle <= mo_num)
|
|
|
|
ok = .True.
|
|
key_out(:,:) = key_in(:,:)
|
|
|
|
! hole
|
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
|
mask = ibset(0_bit_kind,j)
|
|
|
|
! Check if the position j is singly occupied
|
|
! 1 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
|
|
|
! Check if the position j is doubly occupied
|
|
! 0 -> 1 (SOMO)
|
|
! 1 0 (DOMO)
|
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibset(key_out(k,1),j)
|
|
key_out(k,2) = ibclr(key_out(k,2),j)
|
|
|
|
! The position j is unoccupied: Not OK
|
|
! 0 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
else
|
|
ok =.False.
|
|
return
|
|
endif
|
|
|
|
|
|
! particle
|
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
|
mask = ibset(0_bit_kind,j)
|
|
|
|
! Check if the position j is singly occupied
|
|
! 1 -> 0 (SOMO)
|
|
! 0 1 (DOMO)
|
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
|
key_out(k,2) = ibset(key_out(k,2),j)
|
|
|
|
! Check if the position j is doubly occupied : Not OK
|
|
! 0 -> 1 (SOMO)
|
|
! 1 0 (DOMO)
|
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
|
ok = .False.
|
|
return
|
|
|
|
! Position at j is unoccupied
|
|
! 0 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
else
|
|
key_out(k,1) = ibset(key_out(k,1),j)
|
|
endif
|
|
|
|
end
|
|
|
|
subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,ex_type,ok)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Applies the single excitation operator to a configuration
|
|
! Returns the type of excitation in ex_type
|
|
! where the following convention is used
|
|
! 1 = (SOMO -> SOMO) 1 change in Nsomo
|
|
! 2 = (DOMO -> VMO) 1 change in Nsomo
|
|
! 3 = (SOMO -> VMO) 0 change in Nsomo
|
|
! 4 = (DOMO -> SOMO) 0 change in Nsomo
|
|
! If the excitation is possible, ok is True
|
|
END_DOC
|
|
integer, intent(in) :: i_hole,i_particle
|
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
|
integer , intent(out) :: ex_type
|
|
logical , intent(out) :: ok
|
|
integer :: k,j,i
|
|
integer(bit_kind) :: mask
|
|
integer(bit_kind) :: key_out(N_int,2)
|
|
logical :: isholeSOMO
|
|
logical :: isparticleSOMO
|
|
logical :: isholeDOMO
|
|
logical :: isparticleVMO
|
|
isholeSOMO = .False.
|
|
isholeDOMO = .False.
|
|
isparticleSOMO = .False.
|
|
isparticleVMO = .False.
|
|
|
|
ASSERT (i_hole > 0)
|
|
ASSERT (i_particle <= mo_num)
|
|
|
|
ok = .True.
|
|
key_out(:,:) = key_in(:,:)
|
|
|
|
! hole
|
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
|
mask = ibset(0_bit_kind,j)
|
|
|
|
! Check if the position j is singly occupied
|
|
! 1 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
|
isholeSOMO = .True.
|
|
|
|
! Check if the position j is doubly occupied
|
|
! 0 -> 1 (SOMO)
|
|
! 1 0 (DOMO)
|
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibset(key_out(k,1),j)
|
|
key_out(k,2) = ibclr(key_out(k,2),j)
|
|
isholeDOMO = .True.
|
|
|
|
! The position j is unoccupied: Not OK
|
|
! 0 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
else
|
|
ok =.False.
|
|
return
|
|
endif
|
|
|
|
|
|
! particle
|
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
|
mask = ibset(0_bit_kind,j)
|
|
|
|
! Check if the position j is singly occupied
|
|
! 1 -> 0 (SOMO)
|
|
! 0 1 (DOMO)
|
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
|
key_out(k,2) = ibset(key_out(k,2),j)
|
|
isparticleSOMO = .True.
|
|
|
|
! Check if the position j is doubly occupied : Not OK
|
|
! 0 -> 1 (SOMO)
|
|
! 1 0 (DOMO)
|
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
|
ok = .False.
|
|
return
|
|
|
|
! Position at j is unoccupied
|
|
! 0 -> 0 (SOMO)
|
|
! 0 0 (DOMO)
|
|
else
|
|
key_out(k,1) = ibset(key_out(k,1),j)
|
|
isparticleVMO = .True.
|
|
endif
|
|
|
|
if(isholeSOMO) then
|
|
! two possibilities
|
|
! particle is SOMO or VMO
|
|
if(isparticleSOMO) then
|
|
! SOMO -> SOMO
|
|
ex_type = 1
|
|
else
|
|
! SOMO -> VMO
|
|
ex_type = 3
|
|
endif
|
|
else
|
|
! two possibilities
|
|
! particle is SOMO or VMO
|
|
if(isparticleSOMO) then
|
|
! DOMO -> SOMO
|
|
ex_type = 4
|
|
else
|
|
! DOMO -> VMO
|
|
ex_type = 2
|
|
endif
|
|
endif
|
|
|
|
end
|
|
|
|
subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Generate all single excitation wrt a configuration
|
|
!
|
|
! n_singles : on input, max number of singles :
|
|
! elec_alpha_num * (mo_num - elec_beta_num)
|
|
! on output, number of generated singles
|
|
END_DOC
|
|
integer, intent(in) :: Nint
|
|
integer, intent(inout) :: n_singles
|
|
integer(bit_kind), intent(in) :: cfg(Nint,2)
|
|
integer(bit_kind), intent(out) :: singles(Nint,2,*)
|
|
|
|
integer :: i,k, n_singles_ma, i_hole, i_particle
|
|
integer(bit_kind) :: single(Nint,2)
|
|
logical :: i_ok
|
|
|
|
n_singles = 0
|
|
!TODO
|
|
!Make list of Somo and Domo for holes
|
|
!Make list of Unocc and Somo for particles
|
|
do i_hole = 1, mo_num
|
|
do i_particle = 1, mo_num
|
|
call do_single_excitation_cfg(cfg,single,i_hole,i_particle,i_ok)
|
|
if (i_ok) then
|
|
n_singles = n_singles + 1
|
|
do k=1,Nint
|
|
singles(k,1,n_singles) = single(k,1)
|
|
singles(k,2,n_singles) = single(k,2)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Generate all single excitation wrt a configuration
|
|
!
|
|
! n_singles : on input, max number of singles :
|
|
! elec_alpha_num * (mo_num - elec_beta_num)
|
|
! on output, number of generated singles
|
|
! ex_type_singles : on output contains type of excitations :
|
|
!
|
|
END_DOC
|
|
integer, intent(in) :: Nint
|
|
integer, intent(inout) :: n_singles
|
|
integer, intent(out) :: idxs_singles(*)
|
|
integer, intent(out) :: ex_type_singles(*)
|
|
integer, intent(out) :: pq_singles(2,*)
|
|
integer(bit_kind), intent(in) :: cfgInp(Nint,2)
|
|
integer(bit_kind), intent(out) :: singles(Nint,2,*)
|
|
integer(bit_kind) :: Jdet(Nint,2)
|
|
|
|
integer :: i,k, n_singles_ma, i_hole, i_particle, ex_type, addcfg
|
|
integer(bit_kind) :: single(Nint,2)
|
|
logical :: i_ok
|
|
|
|
n_singles = 0
|
|
!TODO
|
|
!Make list of Somo and Domo for holes
|
|
!Make list of Unocc and Somo for particles
|
|
do i_hole = 1+n_core_orb, n_core_orb + n_act_orb
|
|
do i_particle = 1+n_core_orb, n_core_orb + n_act_orb
|
|
if(i_hole .EQ. i_particle) cycle
|
|
addcfg = -1
|
|
call do_single_excitation_cfg_with_type(cfgInp,single,i_hole,i_particle,ex_type,i_ok)
|
|
if (i_ok) then
|
|
call binary_search_cfg(single,addcfg)
|
|
if(addcfg .EQ. -1) cycle
|
|
n_singles = n_singles + 1
|
|
do k=1,Nint
|
|
singles(k,1,n_singles) = single(k,1)
|
|
singles(k,2,n_singles) = single(k,2)
|
|
ex_type_singles(n_singles) = ex_type
|
|
pq_singles(1,n_singles) = i_hole ! p
|
|
pq_singles(2,n_singles) = i_particle ! q
|
|
idxs_singles(n_singles) = addcfg
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
end
|
|
|