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Singly excited cfg

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Anthony Scemama 2021-01-15 00:07:59 +01:00
parent 23f3850904
commit 6a10d02c19
1 changed files with 55 additions and 16 deletions
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71
src/determinants/create_excitations.irp.f
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@ -108,23 +108,25 @@ logical function is_spin_flip_possible(key_in,i_flip,ispin)
endif
end
subroutine do_single_excitation_cfg(key_in,i_hole,i_particle,i_ok)
subroutine do_single_excitation_cfg(key_in,key_out,i_hole,i_particle,ok)
use bitmasks
implicit none
BEGIN_DOC
! Applies the signle excitation operator to a configuration
! If the excitation is possible, i_ok is True
! If the excitation is possible, ok is True
END_DOC
integer, intent(in) :: i_hole,i_particle
integer(bit_kind), intent(inout) :: key_in(N_int,2)
integer, intent(out) :: i_ok
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)
i_ok = 1
ok = .True.
key_out(:,:) = key_in(:,:)
! hole
k = shiftr(i_hole-1,bit_kind_shift)+1
@ -134,21 +136,21 @@ subroutine do_single_excitation_cfg(key_in,i_hole,i_particle,i_ok)
! Check if the position j is singly occupied
! 1 -> 0 (SOMO)
! 0 0 (DOMO)
if (iand(key_in(k,1),mask) /= 0_bit_kind) then
key_in(k,1) = ibclr(key_in(k,1),j)
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_in(k,2),mask) /= 0_bit_kind) then
key_in(k,1) = ibset(key_in(k,1),j)
key_in(k,2) = ibclr(key_in(k,2),j)
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
i_ok = -1
ok =.False.
return
endif
@ -161,22 +163,59 @@ subroutine do_single_excitation_cfg(key_in,i_hole,i_particle,i_ok)
! Check if the position j is singly occupied
! 1 -> 0 (SOMO)
! 0 1 (DOMO)
if (iand(key_in(k,1),mask) /= 0_bit_kind) then
key_in(k,1) = ibclr(key_in(k,1),j)
key_in(k,2) = ibset(key_in(k,2),j)
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_in(k,2),mask) /= 0_bit_kind) then
i_ok = -1
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_in(k,1) = ibset(key_in(k,1),j)
key_out(k,1) = ibset(key_out(k,1),j)
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