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https://github.com/QuantumPackage/qp2.git
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390 lines
11 KiB
Fortran
390 lines
11 KiB
Fortran
subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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implicit none
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BEGIN_DOC
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! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
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! on key_in
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! ispin = 1 == alpha
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! ispin = 2 == beta
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! i_ok = 1 == the excitation is possible
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! i_ok = -1 == the excitation is not possible
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END_DOC
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integer, intent(in) :: i_hole,i_particle,ispin
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integer(bit_kind), intent(inout) :: key_in(N_int,2)
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integer, intent(out) :: i_ok
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integer :: k,j,i
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integer(bit_kind) :: mask
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use bitmasks
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ASSERT (i_hole > 0 )
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ASSERT (i_particle <= mo_num)
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i_ok = 1
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! hole
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k = shiftr(i_hole-1,bit_kind_shift)+1
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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! check whether position j is occupied
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if (iand(key_in(k,ispin),mask) /= 0_bit_kind) then
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key_in(k,ispin) = ibclr(key_in(k,ispin),j)
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else
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i_ok= -1
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return
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end if
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! particle
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k = shiftr(i_particle-1,bit_kind_shift)+1
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j = i_particle-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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if (iand(key_in(k,ispin),mask) == 0_bit_kind) then
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key_in(k,ispin) = ibset(key_in(k,ispin),j)
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else
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i_ok= -1
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return
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end if
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! integer :: n_elec_tmp
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! n_elec_tmp = 0
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! do i = 1, N_int
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! n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2))
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! enddo
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! if(n_elec_tmp .ne. elec_num)then
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! print*, n_elec_tmp,elec_num
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! call debug_det(key_in,N_int)
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! stop -1
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! endif
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end
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subroutine build_singly_excited_wavefunction(i_hole,i_particle,ispin,det_out,coef_out)
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implicit none
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BEGIN_DOC
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! Applies the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of
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! spin = ispin to the current wave function (psi_det, psi_coef)
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END_DOC
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integer, intent(in) :: i_hole,i_particle,ispin
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integer(bit_kind), intent(out) :: det_out(N_int,2,N_det)
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double precision, intent(out) :: coef_out(N_det,N_states)
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integer :: k
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integer :: i_ok
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double precision :: phase
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do k=1,N_det
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coef_out(k,:) = psi_coef(k,:)
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det_out(:,:,k) = psi_det(:,:,k)
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call do_single_excitation(det_out(1,1,k),i_hole,i_particle,ispin,i_ok)
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if (i_ok == 1) then
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call get_phase(psi_det(1,1,k), det_out(1,1,k),phase,N_int)
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coef_out(k,:) = phase * coef_out(k,:)
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else
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coef_out(k,:) = 0.d0
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det_out(:,:,k) = psi_det(:,:,k)
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endif
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enddo
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end
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logical function is_spin_flip_possible(key_in,i_flip,ispin)
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implicit none
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BEGIN_DOC
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! returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible
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! on key_in
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END_DOC
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integer, intent(in) :: i_flip,ispin
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: k,j,i
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integer(bit_kind) :: key_tmp(N_int,2)
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is_spin_flip_possible = .False.
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key_tmp = 0_bit_kind
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k = shiftr(i_flip-1,bit_kind_shift)+1
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j = i_flip-shiftl(k-1,bit_kind_shift)-1
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key_tmp(k,1) = ibset(key_tmp(k,1),j)
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integer :: other_spin(2)
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other_spin(1) = 2
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other_spin(2) = 1
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if(popcnt(iand(key_tmp(k,1),key_in(k,ispin))) == 1 .and. popcnt(iand(key_tmp(k,1),key_in(k,other_spin(ispin)))) == 0 )then
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! There is a spin "ispin" in the orbital i_flip AND
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! There is no electron of opposit spin in the same orbital "i_flip"
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is_spin_flip_possible = .True.
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return
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else
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return
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endif
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end
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subroutine do_single_excitation_cfg(key_in,key_out,i_hole,i_particle,ok)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Applies the single excitation operator to a configuration
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! If the excitation is possible, ok is True
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END_DOC
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integer, intent(in) :: i_hole,i_particle
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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logical , intent(out) :: ok
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integer :: k,j,i
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integer(bit_kind) :: mask
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integer(bit_kind) :: key_out(N_int,2)
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ASSERT (i_hole > 0)
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ASSERT (i_particle <= mo_num)
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ok = .True.
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key_out(:,:) = key_in(:,:)
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! hole
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k = shiftr(i_hole-1,bit_kind_shift)+1
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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! Check if the position j is singly occupied
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! 1 -> 0 (SOMO)
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! 0 0 (DOMO)
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if (iand(key_out(k,1),mask) /= 0_bit_kind) then
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key_out(k,1) = ibclr(key_out(k,1),j)
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! Check if the position j is doubly occupied
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! 0 -> 1 (SOMO)
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! 1 0 (DOMO)
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else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
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key_out(k,1) = ibset(key_out(k,1),j)
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key_out(k,2) = ibclr(key_out(k,2),j)
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! The position j is unoccupied: Not OK
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! 0 -> 0 (SOMO)
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! 0 0 (DOMO)
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else
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ok =.False.
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return
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endif
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! particle
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k = shiftr(i_particle-1,bit_kind_shift)+1
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j = i_particle-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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! Check if the position j is singly occupied
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! 1 -> 0 (SOMO)
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! 0 1 (DOMO)
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if (iand(key_out(k,1),mask) /= 0_bit_kind) then
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key_out(k,1) = ibclr(key_out(k,1),j)
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key_out(k,2) = ibset(key_out(k,2),j)
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! Check if the position j is doubly occupied : Not OK
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! 0 -> 1 (SOMO)
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! 1 0 (DOMO)
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else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
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ok = .False.
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return
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! Position at j is unoccupied
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! 0 -> 0 (SOMO)
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! 0 0 (DOMO)
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else
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key_out(k,1) = ibset(key_out(k,1),j)
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endif
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end
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subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,ex_type,ok)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Applies the single excitation operator to a configuration
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! Returns the type of excitation in ex_type
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! where the following convention is used
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! 1 = (SOMO -> SOMO) 1 change in Nsomo
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! 2 = (DOMO -> VMO) 1 change in Nsomo
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! 3 = (SOMO -> VMO) 0 change in Nsomo
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! 4 = (DOMO -> SOMO) 0 change in Nsomo
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! If the excitation is possible, ok is True
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END_DOC
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integer, intent(in) :: i_hole,i_particle
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer , intent(out) :: ex_type
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logical , intent(out) :: ok
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integer :: k,j,i
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integer(bit_kind) :: mask
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integer(bit_kind) :: key_out(N_int,2)
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logical :: isholeSOMO
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logical :: isparticleSOMO
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logical :: isholeDOMO
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logical :: isparticleVMO
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isholeSOMO = .False.
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isholeDOMO = .False.
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isparticleSOMO = .False.
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isparticleVMO = .False.
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ASSERT (i_hole > 0)
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ASSERT (i_particle <= mo_num)
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ok = .True.
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key_out(:,:) = key_in(:,:)
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! hole
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k = shiftr(i_hole-1,bit_kind_shift)+1
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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! Check if the position j is singly occupied
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! 1 -> 0 (SOMO)
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! 0 0 (DOMO)
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if (iand(key_out(k,1),mask) /= 0_bit_kind) then
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key_out(k,1) = ibclr(key_out(k,1),j)
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isholeSOMO = .True.
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! Check if the position j is doubly occupied
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! 0 -> 1 (SOMO)
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! 1 0 (DOMO)
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else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
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key_out(k,1) = ibset(key_out(k,1),j)
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key_out(k,2) = ibclr(key_out(k,2),j)
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isholeDOMO = .True.
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! The position j is unoccupied: Not OK
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! 0 -> 0 (SOMO)
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! 0 0 (DOMO)
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else
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ok =.False.
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return
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endif
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! particle
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k = shiftr(i_particle-1,bit_kind_shift)+1
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j = i_particle-shiftl(k-1,bit_kind_shift)-1
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mask = ibset(0_bit_kind,j)
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! Check if the position j is singly occupied
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! 1 -> 0 (SOMO)
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! 0 1 (DOMO)
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if (iand(key_out(k,1),mask) /= 0_bit_kind) then
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key_out(k,1) = ibclr(key_out(k,1),j)
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key_out(k,2) = ibset(key_out(k,2),j)
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isparticleSOMO = .True.
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! Check if the position j is doubly occupied : Not OK
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! 0 -> 1 (SOMO)
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! 1 0 (DOMO)
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else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
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ok = .False.
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return
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! Position at j is unoccupied
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! 0 -> 0 (SOMO)
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! 0 0 (DOMO)
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else
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key_out(k,1) = ibset(key_out(k,1),j)
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isparticleVMO = .True.
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endif
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if(isholeSOMO) then
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! two possibilities
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! particle is SOMO or VMO
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if(isparticleSOMO) then
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! SOMO -> SOMO
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ex_type = 1
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else
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! SOMO -> VMO
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ex_type = 3
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endif
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else
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! two possibilities
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! particle is SOMO or VMO
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if(isparticleSOMO) then
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! DOMO -> SOMO
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ex_type = 4
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else
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! DOMO -> VMO
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ex_type = 2
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endif
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endif
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end
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subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Generate all single excitation wrt a configuration
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!
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! n_singles : on input, max number of singles :
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! elec_alpha_num * (mo_num - elec_beta_num)
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! on output, number of generated singles
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END_DOC
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integer, intent(in) :: Nint
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integer, intent(inout) :: n_singles
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integer(bit_kind), intent(in) :: cfg(Nint,2)
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integer(bit_kind), intent(out) :: singles(Nint,2,*)
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integer :: i,k, n_singles_ma, i_hole, i_particle
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integer(bit_kind) :: single(Nint,2)
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logical :: i_ok
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n_singles = 0
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!TODO
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!Make list of Somo and Domo for holes
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!Make list of Unocc and Somo for particles
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do i_hole = 1, mo_num
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do i_particle = 1, mo_num
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call do_single_excitation_cfg(cfg,single,i_hole,i_particle,i_ok)
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if (i_ok) then
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n_singles = n_singles + 1
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do k=1,Nint
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singles(k,1,n_singles) = single(k,1)
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singles(k,2,n_singles) = single(k,2)
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enddo
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endif
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enddo
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enddo
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end
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subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Generate all single excitation wrt a configuration
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!
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! n_singles : on input, max number of singles :
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! elec_alpha_num * (mo_num - elec_beta_num)
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! on output, number of generated singles
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! ex_type_singles : on output contains type of excitations :
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!
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END_DOC
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integer, intent(in) :: Nint
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integer, intent(inout) :: n_singles
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integer, intent(out) :: idxs_singles(*)
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integer, intent(out) :: ex_type_singles(*)
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integer, intent(out) :: pq_singles(2,*)
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integer(bit_kind), intent(in) :: cfgInp(Nint,2)
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integer(bit_kind), intent(out) :: singles(Nint,2,*)
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integer(bit_kind) :: Jdet(Nint,2)
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integer :: i,k, n_singles_ma, i_hole, i_particle, ex_type, addcfg
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integer(bit_kind) :: single(Nint,2)
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logical :: i_ok
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n_singles = 0
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!TODO
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!Make list of Somo and Domo for holes
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!Make list of Unocc and Somo for particles
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do i_hole = 1+n_core_orb, n_core_orb + n_act_orb
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do i_particle = 1+n_core_orb, n_core_orb + n_act_orb
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if(i_hole .EQ. i_particle) cycle
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addcfg = -1
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call do_single_excitation_cfg_with_type(cfgInp,single,i_hole,i_particle,ex_type,i_ok)
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if (i_ok) then
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call binary_search_cfg(single,addcfg)
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if(addcfg .EQ. -1) cycle
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n_singles = n_singles + 1
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do k=1,Nint
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singles(k,1,n_singles) = single(k,1)
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singles(k,2,n_singles) = single(k,2)
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ex_type_singles(n_singles) = ex_type
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pq_singles(1,n_singles) = i_hole ! p
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pq_singles(2,n_singles) = i_particle ! q
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idxs_singles(n_singles) = addcfg
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enddo
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endif
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enddo
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enddo
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end
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