329 lines
6.6 KiB
Fortran
329 lines
6.6 KiB
Fortran
! N spin orb
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subroutine extract_n_spin(det,n)
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implicit none
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BEGIN_DOC
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! Returns the number of occupied alpha, occupied beta, virtual alpha, virtual beta spin orbitals
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! in det without counting the core and deleted orbitals in the format n(nOa,nOb,nVa,nVb)
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END_DOC
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer, intent(out) :: n(4)
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integer(bit_kind) :: res(N_int,2)
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integer :: i, si
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logical :: ok, is_core, is_del
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! Init
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n = 0
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! Loop over the spin
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do si = 1, 2
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do i = 1, mo_num
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call apply_hole(det, si, i, res, ok, N_int)
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! in core ?
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if (is_core(i)) cycle
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! in del ?
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if (is_del(i)) cycle
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if (ok) then
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! particle
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n(si) = n(si) + 1
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else
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! hole
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n(si+2) = n(si+2) + 1
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endif
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enddo
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enddo
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!print*,n(1),n(2),n(3),n(4)
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end
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! Spin
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subroutine extract_list_orb_spin(det,nO_m,nV_m,list_occ,list_vir)
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implicit none
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BEGIN_DOC
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! Returns the the list of occupied alpha/beta, virtual alpha/beta spin orbitals
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! size(nO_m,1) must be max(nOa,nOb) and size(nV_m,1) must be max(nVa,nVb)
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END_DOC
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integer, intent(in) :: nO_m, nV_m
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer, intent(out) :: list_occ(nO_m,2), list_vir(nV_m,2)
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integer(bit_kind) :: res(N_int,2)
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integer :: i, si, idx_o, idx_v, idx_i, idx_b
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logical :: ok, is_core, is_del
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list_occ = 0
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list_vir = 0
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! List of occ/vir alpha/beta
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! occ alpha -> list_occ(:,1)
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! occ beta -> list_occ(:,2)
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! vir alpha -> list_vir(:,1)
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! vir beta -> list_vir(:,2)
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! Loop over the spin
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do si = 1, 2
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! tmp idx
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idx_o = 1
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idx_v = 1
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do i = 1, mo_num
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call apply_hole(det, si, i, res, ok, N_int)
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! in core ?
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if (is_core(i)) cycle
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! in del ?
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if (is_del(i)) cycle
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if (ok) then
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! particle
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list_occ(idx_o,si) = i
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idx_o = idx_o + 1
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else
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! hole
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list_vir(idx_v,si) = i
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idx_v = idx_v + 1
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endif
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enddo
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enddo
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end
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! Space
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subroutine extract_list_orb_space(det,nO,nV,list_occ,list_vir)
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implicit none
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BEGIN_DOC
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! Returns the the list of occupied and virtual alpha spin orbitals
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END_DOC
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integer, intent(in) :: nO, nV
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer, intent(out) :: list_occ(nO), list_vir(nV)
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integer(bit_kind) :: res(N_int,2)
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integer :: i, si, idx_o, idx_v, idx_i, idx_b
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logical :: ok, is_core, is_del
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if (elec_alpha_num /= elec_beta_num) then
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print*,'Error elec_alpha_num /= elec_beta_num, impossible to create cc_list_occ and cc_list_vir, abort'
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call abort
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endif
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list_occ = 0
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list_vir = 0
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! List of occ/vir alpha
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! occ alpha -> list_occ(:,1)
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! vir alpha -> list_vir(:,1)
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! tmp idx
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idx_o = 1
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idx_v = 1
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do i = 1, mo_num
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call apply_hole(det, 1, i, res, ok, N_int)
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! in core ?
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if (is_core(i)) cycle
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! in del ?
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if (is_del(i)) cycle
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if (ok) then
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! particle
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list_occ(idx_o) = i
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idx_o = idx_o + 1
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else
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! hole
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list_vir(idx_v) = i
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idx_v = idx_v + 1
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endif
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enddo
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end
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! is_core
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function is_core(i)
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implicit none
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BEGIN_DOC
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! True if the orbital i is a core orbital
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END_DOC
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integer, intent(in) :: i
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logical :: is_core
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integer :: j
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! Init
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is_core = .False.
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! Search
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do j = 1, dim_list_core_orb
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if (list_core(j) == i) then
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is_core = .True.
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exit
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endif
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enddo
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end
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! is_del
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function is_del(i)
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implicit none
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BEGIN_DOC
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! True if the orbital i is a deleted orbital
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END_DOC
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integer, intent(in) :: i
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logical :: is_del
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integer :: j
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! Init
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is_del = .False.
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! Search
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do j = 1, dim_list_del_orb
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if (list_del(j) == i) then
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is_del = .True.
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exit
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endif
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enddo
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end
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! N orb
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BEGIN_PROVIDER [integer, cc_nO_m]
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&BEGIN_PROVIDER [integer, cc_nOa]
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&BEGIN_PROVIDER [integer, cc_nOb]
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&BEGIN_PROVIDER [integer, cc_nOab]
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&BEGIN_PROVIDER [integer, cc_nV_m]
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&BEGIN_PROVIDER [integer, cc_nVa]
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&BEGIN_PROVIDER [integer, cc_nVb]
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&BEGIN_PROVIDER [integer, cc_nVab]
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&BEGIN_PROVIDER [integer, cc_n_mo]
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&BEGIN_PROVIDER [integer, cc_nO_S, (2)]
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&BEGIN_PROVIDER [integer, cc_nV_S, (2)]
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implicit none
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BEGIN_DOC
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! Number of orbitals without core and deleted ones of the cc_ref det in psi_det
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! a: alpha, b: beta
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! nO_m: max(a,b) occupied
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! nOa: nb a occupied
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! nOb: nb b occupied
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! nOab: nb a+b occupied
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! nV_m: max(a,b) virtual
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! nVa: nb a virtual
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! nVb: nb b virtual
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! nVab: nb a+b virtual
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END_DOC
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integer :: n_spin(4)
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! Extract number of occ/vir alpha/beta spin orbitals
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call extract_n_spin(psi_det(1,1,cc_ref),n_spin)
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cc_nOa = n_spin(1)
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cc_nOb = n_spin(2)
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cc_nOab = cc_nOa + cc_nOb !n_spin(1) + n_spin(2)
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cc_nO_m = max(cc_nOa,cc_nOb) !max(n_spin(1), n_spin(2))
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cc_nVa = n_spin(3)
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cc_nVb = n_spin(4)
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cc_nVab = cc_nVa + cc_nVb !n_spin(3) + n_spin(4)
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cc_nV_m = max(cc_nVa,cc_nVb) !max(n_spin(3), n_spin(4))
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cc_n_mo = cc_nVa + cc_nVb !n_spin(1) + n_spin(3)
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cc_nO_S = (/cc_nOa,cc_nOb/)
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cc_nV_S = (/cc_nVa,cc_nVb/)
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END_PROVIDER
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! General
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BEGIN_PROVIDER [integer, cc_list_gen, (cc_n_mo)]
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implicit none
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BEGIN_DOC
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! List of general orbitals without core and deleted ones
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END_DOC
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integer :: i,j
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logical :: is_core, is_del
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j = 1
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do i = 1, mo_num
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! in core ?
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if (is_core(i)) cycle
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! in del ?
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if (is_del(i)) cycle
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cc_list_gen(j) = i
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j = j+1
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enddo
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END_PROVIDER
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! Space
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BEGIN_PROVIDER [integer, cc_list_occ, (cc_nOa)]
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&BEGIN_PROVIDER [integer, cc_list_vir, (cc_nVa)]
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implicit none
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BEGIN_DOC
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! List of occupied and virtual spatial orbitals without core and deleted ones
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END_DOC
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call extract_list_orb_space(psi_det(1,1,cc_ref),cc_nOa,cc_nVa,cc_list_occ,cc_list_vir)
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END_PROVIDER
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! Spin
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BEGIN_PROVIDER [integer, cc_list_occ_spin, (cc_nO_m,2)]
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&BEGIN_PROVIDER [integer, cc_list_vir_spin, (cc_nV_m,2)]
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&BEGIN_PROVIDER [logical, cc_ref_is_open_shell]
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implicit none
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BEGIN_DOC
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! List of occupied and virtual spin orbitals without core and deleted ones
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END_DOC
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integer :: i
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call extract_list_orb_spin(psi_det(1,1,cc_ref),cc_nO_m,cc_nV_m,cc_list_occ_spin,cc_list_vir_spin)
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cc_ref_is_open_shell = .False.
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do i = 1, cc_nO_m
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if (cc_list_occ_spin(i,1) /= cc_list_occ_spin(i,2)) then
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cc_ref_is_open_shell = .True.
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endif
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enddo
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END_PROVIDER
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